From 3d978a5aafc9fe4b05370e431d9bf056d4542df7 Mon Sep 17 00:00:00 2001 From: efuem Date: Mon, 4 Apr 2022 21:39:40 -0500 Subject: [PATCH 01/27] added pycharm to ignore --- .gitignore | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.gitignore b/.gitignore index 7139f06..d88aeb5 100644 --- a/.gitignore +++ b/.gitignore @@ -140,3 +140,7 @@ colabfit/api/data/uploads # vscode .vscode + +#pycharm +.idea +.iml \ No newline at end of file From 83287dacd043be8adcf5351b3f07c7a2590c1ba9 Mon Sep 17 00:00:00 2001 From: efuem Date: Mon, 4 Apr 2022 21:41:30 -0500 Subject: [PATCH 02/27] added pycharm to ignore --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index d88aeb5..85f2439 100644 --- a/.gitignore +++ b/.gitignore @@ -142,5 +142,5 @@ colabfit/api/data/uploads .vscode #pycharm -.idea +.idea/* .iml \ No newline at end of file From dfd292223ee649bcf9488e12f18c4e93cb01cb82 Mon Sep 17 00:00:00 2001 From: efuem Date: Mon, 4 Apr 2022 21:45:58 -0500 Subject: [PATCH 03/27] added pycharm to ignore --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 85f2439..accf902 100644 --- a/.gitignore +++ b/.gitignore @@ -142,5 +142,5 @@ colabfit/api/data/uploads .vscode #pycharm -.idea/* +.idea/ .iml \ No newline at end of file From 8f3b17febdcc301ae01c99e981c54908ac809feb Mon Sep 17 00:00:00 2001 From: efuem Date: Tue, 12 Apr 2022 15:18:01 -0500 Subject: [PATCH 04/27] Fixed doc typo --- colabfit/tools/configuration.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index ad266bc..5fd076b 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -36,7 +36,7 @@ class BaseConfiguration: info (dict): Stores important metadata for a Configuration. At a minimum, it will include keywords "_name" and "_labels". - unique_identifiers_kw (list): + unique_identifier_kw (list): Class attribute that specifies the keywords to be used for all unique identifiers. All Configuration classes should accept each keyword as an argument to their constructor. """ From cb311e613c6bd9d375e85c387d882c520fdd74ef Mon Sep 17 00:00:00 2001 From: efuem Date: Mon, 18 Apr 2022 16:19:00 -0500 Subject: [PATCH 05/27] Added hash for CS/DS and added update functions for each --- colabfit/tools/configuration_set.py | 1 + colabfit/tools/database.py | 126 ++++++++++++++++++++++++++-- colabfit/tools/dataset.py | 2 +- 3 files changed, 121 insertions(+), 8 deletions(-) diff --git a/colabfit/tools/configuration_set.py b/colabfit/tools/configuration_set.py index c248cd0..d32ad1b 100644 --- a/colabfit/tools/configuration_set.py +++ b/colabfit/tools/configuration_set.py @@ -43,6 +43,7 @@ def __init__(self, configuration_ids, description, aggregated_info): self.configuration_ids = configuration_ids self.description = description self.aggregated_info = aggregated_info + self.hash = hash(self) def __hash__(self): diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 286d73a..f596c62 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -1682,8 +1682,8 @@ def concatenate_configurations(self): """ self.database.concatenate_configurations() - - def insert_configuration_set(self, ids, description='', verbose=False): +# TODO: If duplicate found, return original's id->Likewise for insert_dataset + def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, verbose=False): """ Inserts the configuration set of IDs to the database. @@ -1705,16 +1705,19 @@ def insert_configuration_set(self, ids, description='', verbose=False): ids = list(set(ids)) + cs_hash = sha512() cs_hash.update(description.encode('utf-8')) for i in sorted(ids): cs_hash.update(str(i).encode('utf-8')) cs_hash = int(str(int(cs_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) - cs_id = ID_FORMAT_STRING.format('CS', cs_hash, 0) - + if overloaded_cs_id is None: + cs_id = ID_FORMAT_STRING.format('CS', cs_hash, 0) + else: + cs_id = overloaded_cs_id # Check for duplicates - if self.configuration_sets.count_documents({'_id': cs_id}): + if self.configuration_sets.count_documents({'hash': cs_hash}): return cs_id # Make sure all of the configurations exist @@ -1739,6 +1742,7 @@ def insert_configuration_set(self, ids, description='', verbose=False): '$setOnInsert': { '_id': cs_id, 'description': description, + 'hash': cs_hash, }, '$set': { 'aggregated_info': aggregated_info, @@ -1834,7 +1838,52 @@ def resync_configuration_set(self, cs_id, verbose=False): upsert=True, ) + # TODO: need to make sure can't make duplicate CS just with different versions + # TODO: Could do this by creating ConfigurationSets for all versioned CS and use a defined equality with hashing + def update_configuration_set(self, cs_id, add_ids=None, remove_ids=None): + + if add_ids is None and remove_ids is None: + raise RuntimeError('Please input configuration IDs to add or remove from the configuration set.') + + # increment version number + current_hash, current_version = cs_id.split('_')[1:] + family_ids = self.configuration_sets.find({'_id': {'$regex':f'CS_{current_hash}_...'}}, '_id') + family_ids = sorted([f['_id'] for f in family_ids]) + version = int(family_ids[-1].split('_')[-1]) + 1 + new_cs_id = ID_FORMAT_STRING.format('CS', int(current_hash), version) + + # Get configuration ids from current version and append and/or remove + cs_doc = self.configuration_sets.find_one({'_id': cs_id}) + ids = cs_doc['relationships']['configurations'] + init_len = len(ids) + + if add_ids is not None: + if isinstance(add_ids, str): + add_ids = [add_ids] + ids.extend(add_ids) + ids = list(set(ids)) + if len(ids) == init_len: + raise RuntimeError('All configurations to be added are already present in CS.') + init_len = len(ids) + + if remove_ids is not None: + if isinstance(remove_ids, str): + remove_ids = [remove_ids] + remove_ids = list(set(remove_ids)) + for r in remove_ids: + try: + ids.remove(r) + except: + raise UserWarning(f'A configuration with the ID {r} was not' + f'in the original CS, so it could not be removed.') + if len(ids) == init_len: + raise RuntimeError('All configurations to be removed are not present in CS.') + + # insert new version of CS + self.insert_configuration_set(ids, description=cs_doc['description'], overloaded_cs_id=new_cs_id) + + # TODO: May need to recompute hash-But when is resyncing necessary? def resync_dataset(self, ds_id, verbose=False): """ Re-synchronizes the dataset by aggregating all necessary data from @@ -1863,6 +1912,7 @@ def resync_dataset(self, ds_id, verbose=False): self.resync_configuration_set(csid, verbose=verbose) aggregated_info = {} + for k,v in self.aggregate_configuration_set_info(cs_ids).items(): if k == 'labels': k = 'configuration_labels' @@ -2136,6 +2186,7 @@ def insert_dataset( description='', resync=False, verbose=False, + overloaded_ds_id=None, ): """ Inserts a dataset into the database. @@ -2225,10 +2276,14 @@ def insert_dataset( ds_hash.update(str(pi).encode('utf-8')) ds_hash = int(str(int(ds_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) - ds_id = ID_FORMAT_STRING.format('DS', ds_hash, 0) + + if overloaded_ds_id is None: + ds_id = ID_FORMAT_STRING.format('DS', ds_hash, 0) + else: + ds_id = overloaded_ds_id # Check for duplicates - if self.datasets.count_documents({'_id': ds_id}): + if self.datasets.count_documents({'hash': ds_hash}): if resync: self.resync_dataset(ds_id) @@ -2268,6 +2323,7 @@ def insert_dataset( 'authors': authors, 'links': links, 'description': description, + 'hash': ds_hash, }, '$set': { 'aggregated_info': aggregated_info, @@ -2344,7 +2400,63 @@ def get_dataset(self, ds_id, resync=False, verbose=False): ) } +# TODO: Handle properties somewhere->should we allow for only properties to be update? +# TODO: Allow for metadata updating + def update_dataset(self, ds_id, add_cs_ids=None, remove_cs_ids=None): + + if add_cs_ids is None and remove_cs_ids is None: + raise RuntimeError('Please input configuration set IDs/properties to add or remove from the dataset.') + # increment version number + current_hash, current_version = ds_id.split('_')[1:] + family_ids = self.datasets.find({'_id': {'$regex':f'DS_{current_hash}_...'}}, '_id') + family_ids = sorted([f['_id'] for f in family_ids]) + version = int(family_ids[-1].split('_')[-1]) + 1 + new_ds_id = ID_FORMAT_STRING.format('DS', int(current_hash), version) + + # Get configuration set ids from current version and append and/or remove + ds_doc = self.datasets.find_one({'_id': ds_id}) + cs_ids = ds_doc['relationships']['configuration_sets'], + property_ids = ds_doc['relationships']['properties'] + init_len = len(cs_ids) + + if add_cs_ids is not None: + if isinstance(cs_ids,str): + add_cs_ids = [add_cs_ids] + cs_ids.extend(add_cs_ids) + cs_ids = list(set(cs_ids)) + if len(cs_ids) == init_len: + raise RuntimeError('All configuration sets to be added are already present in DS.') + init_len = len(cs_ids) + + # Remove old version of CS if new version is in added + for id in add_cs_ids: + current_hash, version = id.split('_')[1:] + if int(version) > 0: + try: + old_version = self.configuration_sets.find_one( + {'_id': {'$regex': f'CS_{current_hash}_...'}}, '_id' + ) + cs_ids.remove(old_version) + except: + pass + + if remove_cs_ids is not None: + if isinstance(remove_cs_ids, str): + remove_cs_ids = [remove_cs_ids] + remove_cs_ids = list(set(remove_cs_ids)) + for r in remove_cs_ids: + try: + cs_ids.remove(r) + except: + raise UserWarning(f'A configuration set with the ID {r} was not' + f'in the original DS, so it could not be removed.') + if len(cs_ids) == init_len: + raise RuntimeError('All configuration sets to be removed are not present in DS.') + + # insert new version of DS + self.insert_dataset(cs_ids, name=ds_doc['name'], authors=ds_doc['authors'], + links=ds_doc['links'], description=ds_doc['description'], overloaded_ds_id=new_ds_id) def aggregate_dataset_info(self, ds_ids): """ diff --git a/colabfit/tools/dataset.py b/colabfit/tools/dataset.py index b43be1d..e893b36 100644 --- a/colabfit/tools/dataset.py +++ b/colabfit/tools/dataset.py @@ -77,7 +77,7 @@ def __init__( self.links = links self.description = description self.aggregated_info = aggregated_info - + self.hash = hash(self) def __hash__(self): """Hashes the dataset using its configuration set and property IDs""" From 05edc41d6050ec05766901f5274e2fac8db95e6d Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 25 May 2022 13:03:09 -0500 Subject: [PATCH 06/27] added _hash attribute --- colabfit/tools/configuration.py | 3 +-- colabfit/tools/configuration_set.py | 2 +- colabfit/tools/dataset.py | 2 +- colabfit/tools/property.py | 28 ++++++++++++++++------------ colabfit/tools/property_settings.py | 2 +- 5 files changed, 20 insertions(+), 17 deletions(-) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index 5fd076b..9d78d31 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -52,7 +52,6 @@ def __init__(self, names=None, labels=None): labels (str, list of str): Labels to be associated with a Configuration """ - self.info = {} if names is None: self.info[ATOMS_NAME_FIELD] = set() @@ -168,7 +167,7 @@ def __init__(self, names=None, labels=None, **kwargs): kwargs.pop('atomic_numbers') Atoms.__init__(self,**kwargs) - + self._hash = hash(self) ''' if ATOMS_NAME_FIELD in self.info: v = self.info[ATOMS_NAME_FIELD] diff --git a/colabfit/tools/configuration_set.py b/colabfit/tools/configuration_set.py index d32ad1b..821c877 100644 --- a/colabfit/tools/configuration_set.py +++ b/colabfit/tools/configuration_set.py @@ -43,7 +43,7 @@ def __init__(self, configuration_ids, description, aggregated_info): self.configuration_ids = configuration_ids self.description = description self.aggregated_info = aggregated_info - self.hash = hash(self) + self._hash = hash(self) def __hash__(self): diff --git a/colabfit/tools/dataset.py b/colabfit/tools/dataset.py index e893b36..75bfbff 100644 --- a/colabfit/tools/dataset.py +++ b/colabfit/tools/dataset.py @@ -77,7 +77,7 @@ def __init__( self.links = links self.description = description self.aggregated_info = aggregated_info - self.hash = hash(self) + self._hash = hash(self) def __hash__(self): """Hashes the dataset using its configuration set and property IDs""" diff --git a/colabfit/tools/property.py b/colabfit/tools/property.py index 9c57ec8..9224b74 100644 --- a/colabfit/tools/property.py +++ b/colabfit/tools/property.py @@ -26,7 +26,7 @@ # These are fields that are related to the geometry of the atomic structure # or the OpenKIM Property Definition and shouldn't be used for equality checks _ignored_fields = [ - 'property-id', + #'property-id', # removed so that if two different properties have identical values they will still hash differently 'property-title', 'property-description', 'instance-id', @@ -263,6 +263,7 @@ def __init__( else: self.settings = [] + self._hash = hash(self) @property def instance(self): @@ -554,17 +555,17 @@ def convert_units(self): def __hash__(self): """ - Hashes the Property by hashing its EDN. Note that the property hash also + Hashes the Property by hashing its EDN. + #Change below + Note that the property hash also depends upon the hashes of the linked configurations; this is to handle the case where two properties happen to be the same even though their underlying configurations are different. """ _hash = sha512() - for key, val in self.instance.items(): if key in _ignored_fields: continue - try: hashval = np.round_( np.array(val['source-value']), decimals=12 @@ -575,17 +576,20 @@ def __hash__(self): val['source-value'], dtype=STRING_DTYPE_SPECIFIER ).data.tobytes() except: - raise PropertyHashError( - "Could not hash key {}: {}".format(key, val) - ) + try: + hashval = np.array(val,dtype=STRING_DTYPE_SPECIFIER).data.tobytes() + except: + raise PropertyHashError( + "Could not hash key {}: {}".format(key, val) + ) _hash.update(hashval) - + # What if values are identical but are added in different units? Should these hash to unique PIs? if 'source-unit' in val: _hash.update(str(val['source-unit']).encode('utf-8')) - - for cid in self.configuration_ids: - _hash.update(cid.encode('utf-8')) + # Don't hash cids + #for cid in self.configuration_ids: + # _hash.update(cid.encode('utf-8')) return int(str(int(_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) @@ -679,7 +683,7 @@ def __str__(self): def __repr__(self): return str(self) - +# Eric->Do we need to do this? def update_edn_with_conf(edn, conf): edn['species'] = { diff --git a/colabfit/tools/property_settings.py b/colabfit/tools/property_settings.py index b414cf9..6246d94 100644 --- a/colabfit/tools/property_settings.py +++ b/colabfit/tools/property_settings.py @@ -78,7 +78,7 @@ def __init__( self.parse_labels_from_files() - + self._hash = hash(self) def parse_labels_from_files(self): pass From 83753048741d265969f816b8371d320c3783ad5d Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 1 Jun 2022 10:22:40 -0500 Subject: [PATCH 07/27] hash changes --- colabfit/tools/configuration.py | 12 ++++++++---- colabfit/tools/database.py | 1 + 2 files changed, 9 insertions(+), 4 deletions(-) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index 9d78d31..2f3603a 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -112,7 +112,8 @@ def __hash__(self): if len(self.unique_identifiers) == 0: raise Exception('Ensure unique identifiers are properly defined!') _hash = sha512() - for _, v in self.unique_identifiers.items(): + for k, v in self.unique_identifiers.items(): + print (k,v.dtype) _hash.update(bytes(pre_hash_formatting(v))) return int(str(int(_hash.hexdigest(), 16) - HASH_SHIFT)[:HASH_LENGTH]) @@ -520,7 +521,7 @@ def from_seqrecord(cls, seqrec): -# TODO: Check datatypes, decimal rounding, string encodings, etc to ensure consistent hashing +# TODO: string encodings, etc to ensure consistent hashing # Add support for lists, etc def pre_hash_formatting(v): """ @@ -534,9 +535,12 @@ def pre_hash_formatting(v): Reformatted value """ + # for now all AtomicConfiguration UIs are defined to be ndarrays if isinstance(v, np.ndarray): - if v.dtype == float: - return np.round_(v,decimals=16) + if v.dtype in [np.half, np.single, np.double, np.longdouble]: + return np.round_(v.astype(np.float64),decimals=16) + elif v.dtype in [np.int8, np.int16, np.int32, np.int64]: + return v.astype(np.int64) else: return v else: diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index f596c62..4dc891e 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -3722,6 +3722,7 @@ def _build_c_update_doc(configuration): c_update_doc = { '$setOnInsert' : { '_id': cid, + '_hash': hash(configuration) }, '$set': { 'last_modified': datetime.datetime.now().strftime('%Y-%m-%dT%H:%M:%SZ') From 74bd8c546dbe5d8fc9095cf82d2c1dee868dddaf Mon Sep 17 00:00:00 2001 From: efuem Date: Thu, 2 Jun 2022 08:23:48 -0500 Subject: [PATCH 08/27] Changed colabfit_id generation --- colabfit/tools/database.py | 68 ++++++++++++++++++++++++-------------- 1 file changed, 44 insertions(+), 24 deletions(-) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index e12087c..a49767d 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -18,7 +18,10 @@ from plotly.subplots import make_subplots import matplotlib.pyplot as plt from ase.io import write as ase_write - +import struct +import random +import time +import binascii import kim_edn from kim_property.definition import check_property_definition from kim_property.definition import PROPERTY_ID as VALID_KIM_ID @@ -579,8 +582,8 @@ def _insert_data_generator( configuration=atoms, property_map=pmap_copy ) - - pid = ID_FORMAT_STRING.format('PI', hash(prop), 0) + # TODO: Change below naming convention + pid = ID_FORMAT_STRING.format('PI', generate_hexstring(), 0) new_pids.append(pid) @@ -630,11 +633,12 @@ def _insert_data_generator( labels=pso_map['labels'] if 'labels' in pso_map else None, fields=gathered_fields, ) - - ps_id = ID_FORMAT_STRING.format('PS', hash(ps), 0) + # TODO: Change naming convention + ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) ps_set_on_insert = { 'colabfit_id': ps_id, + 'hash':ps._hash, 'method': ps.method, 'description': ps.description, 'files': ps.files, @@ -719,6 +723,7 @@ def _insert_data_generator( }, '$setOnInsert': { 'colabfit_id': pid, + #'hash': hash(???), 'type': pname, pname: setOnInsert }, @@ -925,8 +930,8 @@ def _insert_data( configuration=atoms, property_map=pmap_copy ) - - pid = ID_FORMAT_STRING.format('PI', hash(prop), 0) + #TODO: Change namoing convention below + pid = ID_FORMAT_STRING.format('PI', generate_hexstring(), 0) new_pids.append(pid) @@ -977,10 +982,12 @@ def _insert_data( fields=gathered_fields, ) - ps_id = ID_FORMAT_STRING.format('PS', hash(ps), 0) + # TODO: change naming convention + ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) ps_set_on_insert = { 'colabfit_id': ps_id, + 'hash':ps._hash, 'method': ps.method, 'description': ps.description, 'files': ps.files, @@ -1052,7 +1059,7 @@ def _insert_data( if 'source-unit' in prop[k]: setOnInsert[k]['source-unit'] = prop[k]['source-unit'] - + # TODO: Look at p_update_doc = { '$addToSet': { 'methods': {'$each': methods}, @@ -1065,6 +1072,7 @@ def _insert_data( }, '$setOnInsert': { 'colabfit_id': pid, + #'hash':hash(???), 'type': pname, pname: setOnInsert }, @@ -1245,7 +1253,7 @@ def insert_property_settings(self, ps_object): of the object. """ - ps_id = ID_FORMAT_STRING.format('PS', hash(ps_object), 0) + ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) self.property_settings.update_one( {'colabfit_id': ps_id}, @@ -1255,6 +1263,7 @@ def insert_property_settings(self, ps_object): }, '$setOnInsert': { 'colabfit_id': ps_id, + 'hash': ps_object._hash, 'method': ps_object.method, 'description': ps_object.description, 'files': [ @@ -1731,7 +1740,7 @@ def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, v ids = list(set(ids)) - + # TODO: Look at below cs_hash = sha512() cs_hash.update(description.encode('utf-8')) for i in sorted(ids): @@ -1739,11 +1748,11 @@ def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, v cs_hash = int(str(int(cs_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) if overloaded_cs_id is None: - cs_id = ID_FORMAT_STRING.format('CS', cs_hash, 0) + cs_id = ID_FORMAT_STRING.format('CS', generate_hexstring(), 0) else: cs_id = overloaded_cs_id # Check for duplicates - if self.configuration_sets.count_documents({'_hash': cs_hash}): + if self.configuration_sets.count_documents({'hash': cs_hash}): return cs_id # Make sure all of the configurations exist @@ -1872,13 +1881,13 @@ def update_configuration_set(self, cs_id, add_ids=None, remove_ids=None): # increment version number current_hash, current_version = cs_id.split('_')[1:] - family_ids = self.configuration_sets.find({'_id': {'$regex':f'CS_{current_hash}_...'}}, '_id') - family_ids = sorted([f['_id'] for f in family_ids]) + family_ids = self.configuration_sets.find({'colabfit_id': {'$regex':f'CS_{current_hash}_...'}}, '_id') + family_ids = sorted([f['colabfit_id'] for f in family_ids]) version = int(family_ids[-1].split('_')[-1]) + 1 new_cs_id = ID_FORMAT_STRING.format('CS', int(current_hash), version) # Get configuration ids from current version and append and/or remove - cs_doc = self.configuration_sets.find_one({'_id': cs_id}) + cs_doc = self.configuration_sets.find_one({'colabfit_id': cs_id}) ids = cs_doc['relationships']['configurations'] init_len = len(ids) @@ -2304,12 +2313,12 @@ def insert_dataset( ds_hash = int(str(int(ds_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) if overloaded_ds_id is None: - ds_id = ID_FORMAT_STRING.format('DS', ds_hash, 0) + ds_id = ID_FORMAT_STRING.format('DS', generate_hexstring(), 0) else: ds_id = overloaded_ds_id # Check for duplicates - if self.datasets.count_documents({'_hash': ds_hash}): + if self.datasets.count_documents({'hash': ds_hash}): if resync: self.resync_dataset(ds_id) @@ -2435,13 +2444,13 @@ def update_dataset(self, ds_id, add_cs_ids=None, remove_cs_ids=None): # increment version number current_hash, current_version = ds_id.split('_')[1:] - family_ids = self.datasets.find({'_id': {'$regex':f'DS_{current_hash}_...'}}, '_id') - family_ids = sorted([f['_id'] for f in family_ids]) + family_ids = self.datasets.find({'colabfit_id': {'$regex':f'DS_{current_hash}_...'}}, 'colabfit_id') + family_ids = sorted([f['colabfit_id'] for f in family_ids]) version = int(family_ids[-1].split('_')[-1]) + 1 new_ds_id = ID_FORMAT_STRING.format('DS', int(current_hash), version) # Get configuration set ids from current version and append and/or remove - ds_doc = self.datasets.find_one({'_id': ds_id}) + ds_doc = self.datasets.find_one({'colabfit_id': ds_id}) cs_ids = ds_doc['relationships']['configuration_sets'], property_ids = ds_doc['relationships']['properties'] init_len = len(cs_ids) @@ -2461,7 +2470,7 @@ def update_dataset(self, ds_id, add_cs_ids=None, remove_cs_ids=None): if int(version) > 0: try: old_version = self.configuration_sets.find_one( - {'_id': {'$regex': f'CS_{current_hash}_...'}}, '_id' + {'colabfit_id': {'$regex': f'CS_{current_hash}_...'}}, 'colabfit_id' ) cs_ids.remove(old_version) except: @@ -3739,12 +3748,12 @@ def load_data( # Moved out of static method to avoid changing insert_data* methods # Could consider changing in the future def _build_c_update_doc(configuration): - cid = ID_FORMAT_STRING.format('CO', hash(configuration), 0) + cid = ID_FORMAT_STRING.format('CO', generate_hexstring(), 0) processed_fields = configuration.configuration_summary() c_update_doc = { '$setOnInsert' : { 'colabfit_id': cid, - '_hash': hash(configuration) + 'hash': hash(configuration) }, '$set': { 'last_modified': datetime.datetime.now().strftime('%Y-%m-%dT%H:%M:%SZ') @@ -3765,6 +3774,17 @@ def _build_c_update_doc(configuration): c_update_doc['$setOnInsert'].update({k: v for k, v in processed_fields.items()}) return c_update_doc, cid +def generate_hexstring(): + """ Adapted from bson.ObjectId which is used by Mongo + 4 byte time, 2 byte PID, 2 byte random int + """ + uid = struct.pack(">i", int(time.time())) + uid += struct.pack(">H", os.getpid() % 0xFFFF) + r = random.randint(0, 0xFFFF) + uid += struct.pack(">h", r) + return binascii.hexlify(uid).decode() + + class ConcatenationException(Exception): pass From 8aa540e30935fcb347677ab0380058c7d0bb9bba Mon Sep 17 00:00:00 2001 From: efuem Date: Fri, 3 Jun 2022 17:08:55 -0500 Subject: [PATCH 09/27] trivial changes --- colabfit/tools/configuration.py | 2 +- colabfit/tools/database.py | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index d56ce43..e3f60b6 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -113,7 +113,7 @@ def __hash__(self): raise Exception('Ensure unique identifiers are properly defined!') _hash = sha512() for k, v in self.unique_identifiers.items(): - print (k,v.dtype) + #print (k,v.dtype) _hash.update(bytes(pre_hash_formatting(v))) return int(str(int(_hash.hexdigest(), 16) - HASH_SHIFT)[:HASH_LENGTH]) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index e12087c..c16164e 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -937,7 +937,6 @@ def _insert_data( # Attach property settings, if any were given if '_settings' in pmap: pso_map = pmap['_settings'] - all_ps_fields = set(pso_map.keys()) - { 'method', 'description', 'files', 'labels' } From 146a64c08a09f7dc270ebb42f251f2336e13d860 Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Mon, 6 Jun 2022 14:46:15 -0500 Subject: [PATCH 10/27] Remove author character constraints. #23 --- colabfit/tests/test_mongodatabase.py | 275 +++++++++++++++++++-------- colabfit/tools/database.py | 49 ++--- colabfit/tools/dataset.py | 6 - 3 files changed, 220 insertions(+), 110 deletions(-) diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index 7353564..87e73a3 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -1121,7 +1121,7 @@ def test_insert_ds(self): ds_doc = next(database.datasets.find({SHORT_ID_STRING_NAME: ds_id})) assert set(ds_doc['authors']) == {'colabfit', 'Josh Vita', 'Eric Fuemmeler'} - assert ds_doc['extended-id'] == 'example_dataset_colabfitVitaFuemmeler__' + ds_id + assert ds_doc['extended-id'] == 'example_dataset__' + ds_id # with pytest.raises(Exception): # database.insert_property_definition(property_definition) @@ -1201,12 +1201,13 @@ def test_get_dataset_with_extended_id(self): ) dataset = database.get_dataset( - 'example_dataset_colabfitVitaFuemmeler__'+ds_id - ) + 'example_dataset__'+ds_id + )['dataset'] + assert len(dataset.property_ids) == len(all_pr_ids) - def test_bad_authors(self): + def test_bad_property_maps(self): with tempfile.TemporaryFile() as tmpfile: database = MongoDatabase(self.database_name, drop_database=True, configuration_type=AtomicConfiguration) @@ -1229,99 +1230,211 @@ def test_bad_authors(self): } ) - property_map = { - 'default': [{ - 'energy': {'field': 'energy', 'units': 'eV'}, - 'stress': {'field': 'stress', 'units': 'GPa'}, - 'name': {'field': 'name', 'units': None}, - 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, - 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, - 'forces': {'field': 'forces', 'units': 'eV/Ang'}, - 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, - 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, - }] - } + # Okay map + ids = database.insert_data( + images, + property_map={ + 'default': [{ + 'energy': {'field': 'energy', 'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } + ) + # Okay map ids = database.insert_data( - images, property_map=property_map + images, + property_map={ + 'default': [{ + 'energy': {'value': 0.1, 'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } ) - co_ids1, pr_ids1 = list(zip(*ids)) + with pytest.raises(RuntimeError): + # Bad: must specify 'field' OR 'value' + ids = database.insert_data( + images, + property_map={ + 'default': [{ + 'energy': {'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } + ) - cs_id1 = database.insert_configuration_set( - co_ids1, description='A basic configuration set' - ) + with pytest.raises(RuntimeError): + # Bad: must specify 'field' OR 'value' + ids = database.insert_data( + images, + property_map={ + 'default': [{ + 'energy': {'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } + ) - images = build_n(10)[0] + with pytest.raises(RuntimeError): + # Bad: can't specify 'field' AND 'value' + ids = database.insert_data( + images, + property_map={ + 'default': [{ + 'energy': {'field': 'energy', 'value': 0.1, 'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } + ) - for img in images: - img.info['energy'] += 100000 - ids = database.insert_data( - images, property_map=property_map - ) + # def test_bad_authors(self): + # with tempfile.TemporaryFile() as tmpfile: + # database = MongoDatabase(self.database_name, drop_database=True, configuration_type=AtomicConfiguration) + + # images = build_n(10)[0] + + # database.insert_property_definition( + # { + # 'property-id': 'tag:dummy@email.com,0000-00-00:property/default', + # 'property-name': 'default', + # 'property-title': 'A default property used for testing', + # 'property-description': 'A description of the property', + # 'energy': {'type': 'float', 'has-unit': True, 'extent': [], 'required': True, 'description': 'empty'}, + # 'stress': {'type': 'float', 'has-unit': True, 'extent': [6], 'required': True, 'description': 'empty'}, + # 'name': {'type': 'string', 'has-unit': False, 'extent': [], 'required': True, 'description': 'empty'}, + # 'nd-same-shape': {'type': 'float', 'has-unit': True, 'extent': [2,3,5], 'required': True, 'description': 'empty'}, + # 'nd-diff-shapes': {'type': 'float', 'has-unit': True, 'extent': [":", ":", ":"], 'required': True, 'description': 'empty'}, + # 'forces': {'type': 'float', 'has-unit': True, 'extent': [":", 3], 'required': True, 'description': 'empty'}, + # 'nd-same-shape-arr': {'type': 'float', 'has-unit': True, 'extent': [':', 2, 3], 'required': True, 'description': 'empty'}, + # 'nd-diff-shapes-arr': {'type': 'float', 'has-unit': True, 'extent': [':', ':', ':'], 'required': True, 'description': 'empty'}, + # } + # ) - co_ids2, pr_ids2 = list(zip(*ids)) + # property_map = { + # 'default': [{ + # 'energy': {'field': 'energy', 'units': 'eV'}, + # 'stress': {'field': 'stress', 'units': 'GPa'}, + # 'name': {'field': 'name', 'units': None}, + # 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + # 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + # 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + # 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + # 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + # }] + # } - cs_id2 = database.insert_configuration_set( - co_ids2, description='A basic configuration set' - ) + # ids = database.insert_data( + # images, property_map=property_map + # ) - all_pr_ids = pr_ids1 + pr_ids2 + # co_ids1, pr_ids1 = list(zip(*ids)) - ds_id = database.insert_dataset( - cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids, - name='example_dataset', - authors=['authors with spaces are okay'], - links='https://colabfit.openkim.org/', - description='An example dataset', - resync=True - ) + # cs_id1 = database.insert_configuration_set( + # co_ids1, description='A basic configuration set' + # ) - with pytest.raises(RuntimeError): - ds_id = database.insert_dataset( - cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-1], - name='example_dataset', - authors=['authors123'], - links='https://colabfit.openkim.org/', - description='An example dataset', - resync=True - ) + # images = build_n(10)[0] - with pytest.raises(RuntimeError): - ds_id = database.insert_dataset( - cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-2], - name='example_dataset', - authors=['authors_name'], - links='https://colabfit.openkim.org/', - description='An example dataset', - resync=True - ) + # for img in images: + # img.info['energy'] += 100000 - # Note: in Python3 non-english upper/lowercase are okay - ds_id = database.insert_dataset( - cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-3], - name='example_dataset', - authors=['ä'], - links='https://colabfit.openkim.org/', - description='An example dataset', - resync=True - ) + # ids = database.insert_data( + # images, property_map=property_map + # ) - # Note: in Python3 non-english upper/lowercase are okay - ds_id = database.insert_dataset( - cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-4], - name='example_dataset', - authors=['AVeryLongLastNameThatShouldGetClipped'+'a'*255], - links='https://colabfit.openkim.org/', - description='An example dataset', - resync=True - ) + # co_ids2, pr_ids2 = list(zip(*ids)) + + # cs_id2 = database.insert_configuration_set( + # co_ids2, description='A basic configuration set' + # ) + + # all_pr_ids = pr_ids1 + pr_ids2 + + # ds_id = database.insert_dataset( + # cs_ids=[cs_id1, cs_id2], + # pr_ids=all_pr_ids, + # name='example_dataset', + # authors=['authors with spaces are okay'], + # links='https://colabfit.openkim.org/', + # description='An example dataset', + # resync=True + # ) + + # with pytest.raises(RuntimeError): + # ds_id = database.insert_dataset( + # cs_ids=[cs_id1, cs_id2], + # pr_ids=all_pr_ids[:-1], + # name='example_dataset', + # authors=['authors123'], + # links='https://colabfit.openkim.org/', + # description='An example dataset', + # resync=True + # ) + + # with pytest.raises(RuntimeError): + # ds_id = database.insert_dataset( + # cs_ids=[cs_id1, cs_id2], + # pr_ids=all_pr_ids[:-2], + # name='example_dataset', + # authors=['authors_name'], + # links='https://colabfit.openkim.org/', + # description='An example dataset', + # resync=True + # ) + + # # Note: in Python3 non-english upper/lowercase are okay + # ds_id = database.insert_dataset( + # cs_ids=[cs_id1, cs_id2], + # pr_ids=all_pr_ids[:-3], + # name='example_dataset', + # authors=['ä'], + # links='https://colabfit.openkim.org/', + # description='An example dataset', + # resync=True + # ) + + # # Note: in Python3 non-english upper/lowercase are okay + # ds_id = database.insert_dataset( + # cs_ids=[cs_id1, cs_id2], + # pr_ids=all_pr_ids[:-4], + # name='example_dataset', + # authors=['AVeryLongLastNameThatShouldGetClipped'+'a'*255], + # links='https://colabfit.openkim.org/', + # description='An example dataset', + # resync=True + # ) def test_export_ds(self): diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 94e6fc1..9253ec1 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -385,7 +385,7 @@ def insert_data( ignore_keys = { 'property-id', 'property-title', 'property-description', 'last_modified', 'definition', '_id', SHORT_ID_STRING_NAME, '_settings', - 'property-name', + 'property-name', EXTENDED_ID_STRING_NAME } # Sanity checks for property map @@ -407,10 +407,16 @@ def insert_data( 'property definition'.format(k) ) - if ('field' not in pd) or (pd['field'] is None): - raise RuntimeError( - "Must specify all 'field' sections in property_map" - ) + if 'value' in pd: + if 'field' in pd and pd['field'] is not None: + raise RuntimeError( + "Error with key '{}'. property_map must specify exactly ONE of 'field' or 'value'".format(k) + ) + else: + if ('field' not in pd) or (pd['field'] is None): + raise RuntimeError( + "Error with key '{}'. property_map must specify exactly ONE of 'field' or 'value'".format(k) + ) if 'units' not in pd: raise RuntimeError( @@ -503,13 +509,12 @@ def _insert_data_generator( ignore_keys = { 'property-id', 'property-title', 'property-description', 'last_modified', 'definition', '_id', SHORT_ID_STRING_NAME, 'settings', - 'property-name', + 'property-name', EXTENDED_ID_STRING_NAME } expected_keys = { pname: [set( - # property_map[pname][f]['field'] - pmap[f]['field'] + pmap[f]['field'] if 'field' in pmap[f] else None for f in property_definitions[pname].keys() - ignore_keys if property_definitions[pname][f]['required'] ) for pmap in property_map[pname]] @@ -781,13 +786,13 @@ def _insert_data( ignore_keys = { 'property-id', 'property-title', 'property-description', 'last_modified', 'definition', '_id', SHORT_ID_STRING_NAME, 'settings', - 'property-name', + 'property-name', EXTENDED_ID_STRING_NAME } expected_keys = { pname: [set( # property_map[pname][f]['field'] - pmap[f]['field'] + pmap[f]['field'] if 'field' in pmap[f] else None for f in property_definitions[pname].keys() - ignore_keys if property_definitions[pname][f]['required'] ) for pmap in property_map[pname]] @@ -2024,7 +2029,7 @@ def aggregate_property_info(self, pr_ids, verbose=False): ignore_keys = { 'property-id', 'property-title', 'property-description', '_id', - SHORT_ID_STRING_NAME, 'property-name' + SHORT_ID_STRING_NAME, 'property-name', EXTENDED_ID_STRING_NAME } for doc in tqdm( @@ -2209,12 +2214,6 @@ def insert_dataset( if isinstance(authors, str): authors = [authors] - for auth in authors: - if not ''.join(auth.split(' ')).isalpha(): - raise RuntimeError( - "Bad author name '{}'. Author names can only contain [a-z][A-Z]".format(auth) - ) - if isinstance(links, str): links = [links] @@ -2255,12 +2254,16 @@ def insert_dataset( aggregated_info[k] = v - id_prefix = '_'.join([ - name, - ''.join([ - auth.split()[-1] for auth in authors - ]), - ]) + # id_prefix = '_'.join([ + # name, + # ''.join([ + # auth.split()[-1] for auth in authors + # ]), + # ]) + + # NOTE: not including author names to avoid having to check special + # characters + id_prefix = name if len(id_prefix) > (MAX_STRING_LENGTH - len(ds_id) - 2): id_prefix = id_prefix[:MAX_STRING_LENGTH - len(ds_id) - 2] diff --git a/colabfit/tools/dataset.py b/colabfit/tools/dataset.py index 7361e3f..1fd167e 100644 --- a/colabfit/tools/dataset.py +++ b/colabfit/tools/dataset.py @@ -70,12 +70,6 @@ def __init__( aggregated_info, ): - for auth in authors: - if not ''.join(auth.split(' ')).isalpha(): - raise RuntimeError( - "Bad author name '{}'. Author names can only contain [a-z][A-Z]".format(auth) - ) - self.configuration_set_ids = configuration_set_ids self.property_ids = property_ids self.name = name From db54d996d10bf3578eaf0bab5cc81d4f7c5e1193 Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Mon, 6 Jun 2022 14:56:28 -0500 Subject: [PATCH 11/27] Adding DS name character constraints --- colabfit/tests/test_mongodatabase.py | 175 +++++++++++---------------- colabfit/tools/database.py | 15 +-- 2 files changed, 75 insertions(+), 115 deletions(-) diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index 87e73a3..90e0099 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -1318,124 +1318,91 @@ def test_bad_property_maps(self): } ) + def test_bad_ds_name(self): + with tempfile.TemporaryFile() as tmpfile: + database = MongoDatabase(self.database_name, drop_database=True, configuration_type=AtomicConfiguration) - # def test_bad_authors(self): - # with tempfile.TemporaryFile() as tmpfile: - # database = MongoDatabase(self.database_name, drop_database=True, configuration_type=AtomicConfiguration) - - # images = build_n(10)[0] - - # database.insert_property_definition( - # { - # 'property-id': 'tag:dummy@email.com,0000-00-00:property/default', - # 'property-name': 'default', - # 'property-title': 'A default property used for testing', - # 'property-description': 'A description of the property', - # 'energy': {'type': 'float', 'has-unit': True, 'extent': [], 'required': True, 'description': 'empty'}, - # 'stress': {'type': 'float', 'has-unit': True, 'extent': [6], 'required': True, 'description': 'empty'}, - # 'name': {'type': 'string', 'has-unit': False, 'extent': [], 'required': True, 'description': 'empty'}, - # 'nd-same-shape': {'type': 'float', 'has-unit': True, 'extent': [2,3,5], 'required': True, 'description': 'empty'}, - # 'nd-diff-shapes': {'type': 'float', 'has-unit': True, 'extent': [":", ":", ":"], 'required': True, 'description': 'empty'}, - # 'forces': {'type': 'float', 'has-unit': True, 'extent': [":", 3], 'required': True, 'description': 'empty'}, - # 'nd-same-shape-arr': {'type': 'float', 'has-unit': True, 'extent': [':', 2, 3], 'required': True, 'description': 'empty'}, - # 'nd-diff-shapes-arr': {'type': 'float', 'has-unit': True, 'extent': [':', ':', ':'], 'required': True, 'description': 'empty'}, - # } - # ) - - # property_map = { - # 'default': [{ - # 'energy': {'field': 'energy', 'units': 'eV'}, - # 'stress': {'field': 'stress', 'units': 'GPa'}, - # 'name': {'field': 'name', 'units': None}, - # 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, - # 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, - # 'forces': {'field': 'forces', 'units': 'eV/Ang'}, - # 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, - # 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, - # }] - # } + images = build_n(10)[0] - # ids = database.insert_data( - # images, property_map=property_map - # ) + database.insert_property_definition( + { + 'property-id': 'tag:dummy@email.com,0000-00-00:property/default', + 'property-name': 'default', + 'property-title': 'A default property used for testing', + 'property-description': 'A description of the property', + 'energy': {'type': 'float', 'has-unit': True, 'extent': [], 'required': True, 'description': 'empty'}, + 'stress': {'type': 'float', 'has-unit': True, 'extent': [6], 'required': True, 'description': 'empty'}, + 'name': {'type': 'string', 'has-unit': False, 'extent': [], 'required': True, 'description': 'empty'}, + 'nd-same-shape': {'type': 'float', 'has-unit': True, 'extent': [2,3,5], 'required': True, 'description': 'empty'}, + 'nd-diff-shapes': {'type': 'float', 'has-unit': True, 'extent': [":", ":", ":"], 'required': True, 'description': 'empty'}, + 'forces': {'type': 'float', 'has-unit': True, 'extent': [":", 3], 'required': True, 'description': 'empty'}, + 'nd-same-shape-arr': {'type': 'float', 'has-unit': True, 'extent': [':', 2, 3], 'required': True, 'description': 'empty'}, + 'nd-diff-shapes-arr': {'type': 'float', 'has-unit': True, 'extent': [':', ':', ':'], 'required': True, 'description': 'empty'}, + } + ) - # co_ids1, pr_ids1 = list(zip(*ids)) + property_map = { + 'default': [{ + 'energy': {'field': 'energy', 'units': 'eV'}, + 'stress': {'field': 'stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } - # cs_id1 = database.insert_configuration_set( - # co_ids1, description='A basic configuration set' - # ) + ids = database.insert_data( + images, property_map=property_map + ) - # images = build_n(10)[0] + co_ids1, pr_ids1 = list(zip(*ids)) - # for img in images: - # img.info['energy'] += 100000 + cs_id1 = database.insert_configuration_set( + co_ids1, description='A basic configuration set' + ) - # ids = database.insert_data( - # images, property_map=property_map - # ) + images = build_n(10)[0] - # co_ids2, pr_ids2 = list(zip(*ids)) + for img in images: + img.info['energy'] += 100000 - # cs_id2 = database.insert_configuration_set( - # co_ids2, description='A basic configuration set' - # ) + ids = database.insert_data( + images, property_map=property_map + ) - # all_pr_ids = pr_ids1 + pr_ids2 + co_ids2, pr_ids2 = list(zip(*ids)) - # ds_id = database.insert_dataset( - # cs_ids=[cs_id1, cs_id2], - # pr_ids=all_pr_ids, - # name='example_dataset', - # authors=['authors with spaces are okay'], - # links='https://colabfit.openkim.org/', - # description='An example dataset', - # resync=True - # ) + cs_id2 = database.insert_configuration_set( + co_ids2, description='A basic configuration set' + ) - # with pytest.raises(RuntimeError): - # ds_id = database.insert_dataset( - # cs_ids=[cs_id1, cs_id2], - # pr_ids=all_pr_ids[:-1], - # name='example_dataset', - # authors=['authors123'], - # links='https://colabfit.openkim.org/', - # description='An example dataset', - # resync=True - # ) - - # with pytest.raises(RuntimeError): - # ds_id = database.insert_dataset( - # cs_ids=[cs_id1, cs_id2], - # pr_ids=all_pr_ids[:-2], - # name='example_dataset', - # authors=['authors_name'], - # links='https://colabfit.openkim.org/', - # description='An example dataset', - # resync=True - # ) - - # # Note: in Python3 non-english upper/lowercase are okay - # ds_id = database.insert_dataset( - # cs_ids=[cs_id1, cs_id2], - # pr_ids=all_pr_ids[:-3], - # name='example_dataset', - # authors=['ä'], - # links='https://colabfit.openkim.org/', - # description='An example dataset', - # resync=True - # ) + all_pr_ids = pr_ids1 + pr_ids2 - # # Note: in Python3 non-english upper/lowercase are okay - # ds_id = database.insert_dataset( - # cs_ids=[cs_id1, cs_id2], - # pr_ids=all_pr_ids[:-4], - # name='example_dataset', - # authors=['AVeryLongLastNameThatShouldGetClipped'+'a'*255], - # links='https://colabfit.openkim.org/', - # description='An example dataset', - # resync=True - # ) + with pytest.raises(RuntimeError): + ds_id = database.insert_dataset( + cs_ids=[cs_id1, cs_id2], + pr_ids=all_pr_ids, + name='example dataset123', + authors=['authors with spaces are okay'], + links='https://colabfit.openkim.org/', + description='An example dataset', + resync=True + ) + with pytest.raises(RuntimeError): + ds_id = database.insert_dataset( + cs_ids=[cs_id1, cs_id2], + pr_ids=all_pr_ids, + name='example.dataset123', + authors=['authors with spaces are okay'], + links='https://colabfit.openkim.org/', + description='An example dataset', + resync=True + ) + def test_export_ds(self): # with tempfile.NamedTemporaryFile() as tmpfile: diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 9253ec1..e157f5a 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -2254,15 +2254,10 @@ def insert_dataset( aggregated_info[k] = v - # id_prefix = '_'.join([ - # name, - # ''.join([ - # auth.split()[-1] for auth in authors - # ]), - # ]) - - # NOTE: not including author names to avoid having to check special - # characters + name_check = name.replace('_', '') + if not name_check.isalnum(): + raise RuntimeError("Dataset name ('{}') must only contain [a-z][A-Z][0-9] or '_'".format(name)) + id_prefix = name if len(id_prefix) > (MAX_STRING_LENGTH - len(ds_id) - 2): @@ -2271,8 +2266,6 @@ def insert_dataset( extended_id = f'{id_prefix}__{ds_id}' - # TODO: get_dataset should be able to use extended-id; authors can't symbols - self.datasets.update_one( {SHORT_ID_STRING_NAME: ds_id}, { From e632c9ef4c44bfae952022bb2f96009a53bd27d2 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 8 Jun 2022 15:31:43 -0500 Subject: [PATCH 12/27] Changed ID formatting --- colabfit/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/colabfit/__init__.py b/colabfit/__init__.py index d23ccc0..15be1a6 100644 --- a/colabfit/__init__.py +++ b/colabfit/__init__.py @@ -6,7 +6,7 @@ HASH_SHIFT = 0 # HASH_SHIFT = 2**63 -ID_FORMAT_STRING= '{}_{:05d}_{:03d}' +ID_FORMAT_STRING= '{}_{:012d}_{:03d}' MAX_STRING_LENGTH = 128 STRING_DTYPE_SPECIFIER = f'S{MAX_STRING_LENGTH}' From 4d18b4bfedfab627566c9f760d927bd1d4efd61c Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 8 Jun 2022 15:32:21 -0500 Subject: [PATCH 13/27] hash and naming changes --- colabfit/tools/configuration.py | 23 +++++++-- colabfit/tools/configuration_set.py | 5 +- colabfit/tools/database.py | 77 ++++++++++++++++------------- colabfit/tools/dataset.py | 2 +- colabfit/tools/property.py | 7 ++- colabfit/tools/property_settings.py | 2 +- 6 files changed, 69 insertions(+), 47 deletions(-) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index d56ce43..2613e87 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -36,6 +36,9 @@ class BaseConfiguration: info (dict): Stores important metadata for a Configuration. At a minimum, it will include keywords "_name" and "_labels". + _array_order (array): + Optional ordering of array unique identifiers so that trivial permutations do not hash + differently unique_identifier_kw (list): Class attribute that specifies the keywords to be used for all unique identifiers. All Configuration classes should accept each keyword as an argument to their constructor. @@ -52,6 +55,7 @@ def __init__(self, names=None, labels=None): labels (str, list of str): Labels to be associated with a Configuration """ + self._array_order = None self.info = {} if names is None: self.info[ATOMS_NAME_FIELD] = set() @@ -113,9 +117,9 @@ def __hash__(self): raise Exception('Ensure unique identifiers are properly defined!') _hash = sha512() for k, v in self.unique_identifiers.items(): - print (k,v.dtype) - _hash.update(bytes(pre_hash_formatting(v))) - return int(str(int(_hash.hexdigest(), 16) - HASH_SHIFT)[:HASH_LENGTH]) + _hash.update(bytes(pre_hash_formatting(k,v,self._array_order))) + return int(_hash.hexdigest(),16) + def __eq__(self, other): """ @@ -129,7 +133,7 @@ def __eq__(self, other): class AtomicConfiguration(BaseConfiguration, Atoms): # TODO: Modify docstring # TODO: Don't think AtomicConfigurations will always have _id - # TODO: Reimplement contrainsts + # TODO: Reimplement constraints # - :attr:`~colabfit.ATOMS_CONSTRAINTS_FIELD` = :code:"_constraints" """ An AtomicConfiguration is an extension of a :class:`BaseConfiguration` and an :class:`ase.Atoms` @@ -167,7 +171,9 @@ def __init__(self, names=None, labels=None, **kwargs): kwargs.pop('atomic_numbers') Atoms.__init__(self,**kwargs) + self._array_order = np.lexsort((self.arrays['positions'][:,2],self.arrays['positions'][:,1],self.arrays['positions'][:,0])) self._hash = hash(self) + # sort by x then y then z ''' if ATOMS_NAME_FIELD in self.info: v = self.info[ATOMS_NAME_FIELD] @@ -522,18 +528,25 @@ def from_seqrecord(cls, seqrec): # TODO: string encodings, etc to ensure consistent hashing # Add support for lists, etc -def pre_hash_formatting(v): +def pre_hash_formatting(k,v,ordering): """ Ensures proper datatypes, precision, etc. prior to hashing of unique identifiers Args: + k: + Key of item to hash v: Value to hash + ordering: + Potential ordering of arrays prior to hashing Returns: Reformatted value """ + # hard code for positions and numbers for now + if k in ['atomic_numbers', 'positions']: + v = v[ordering] # for now all AtomicConfiguration UIs are defined to be ndarrays if isinstance(v, np.ndarray): if v.dtype in [np.half, np.single, np.double, np.longdouble]: diff --git a/colabfit/tools/configuration_set.py b/colabfit/tools/configuration_set.py index 821c877..26f2c4d 100644 --- a/colabfit/tools/configuration_set.py +++ b/colabfit/tools/configuration_set.py @@ -39,10 +39,11 @@ class ConfigurationSet: """ - def __init__(self, configuration_ids, description, aggregated_info): + def __init__(self, configuration_ids, description, aggregated_info, ordered=False): self.configuration_ids = configuration_ids self.description = description self.aggregated_info = aggregated_info + self.ordered = ordered self._hash = hash(self) @@ -54,7 +55,7 @@ def __hash__(self): for i in sorted(self.configuration_ids): cs_hash.update(str(i).encode('utf-8')) - return int(str(int(cs_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) + return int(cs_hash.hexdigest(), 16) def __str__(self): return "ConfigurationSet(description='{}', nconfigurations={})".format( diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index a49767d..081ef7d 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -26,7 +26,7 @@ from kim_property.definition import check_property_definition from kim_property.definition import PROPERTY_ID as VALID_KIM_ID from kim_property.create import KIM_PROPERTIES - +from django.utils.crypto import get_random_string from colabfit import ( HASH_LENGTH, HASH_SHIFT, @@ -262,6 +262,16 @@ def __init__( self.nprocs = nprocs + for col in [self.configurations,self.property_instances,self.property_definitions, + self.property_settings,self.configuration_sets,self.datasets]: + result = list(col.find({'_counter':{'$exists': True}})) + if len(result)==0: + col.insert_one({'_counter':0}) + #Also index ? + elif len(result)>1: + raise RuntimeError('A collection should only have one counter!') + + def insert_data( self, @@ -378,7 +388,6 @@ def insert_data( for k, pd in pdict.items(): if k in ignore_keys: continue - if k not in pd_doc['definition']: warnings.warn( 'Provided field "{}" in property_map does not match '\ @@ -513,8 +522,7 @@ def _insert_data_generator( transform(atoms) - c_update_doc, cid = _build_c_update_doc(atoms) - + c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) #Old Method processed_fields = process_species_list(atoms) # Add if doesn't exist, else update (since last-modified changed) ''' @@ -582,11 +590,10 @@ def _insert_data_generator( configuration=atoms, property_map=pmap_copy ) - # TODO: Change below naming convention - pid = ID_FORMAT_STRING.format('PI', generate_hexstring(), 0) - new_pids.append(pid) + pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + new_pids.append(pid) labels = [] methods = [] settings_ids = [] @@ -633,8 +640,8 @@ def _insert_data_generator( labels=pso_map['labels'] if 'labels' in pso_map else None, fields=gathered_fields, ) - # TODO: Change naming convention - ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) + + ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) ps_set_on_insert = { 'colabfit_id': ps_id, @@ -723,7 +730,7 @@ def _insert_data_generator( }, '$setOnInsert': { 'colabfit_id': pid, - #'hash': hash(???), + 'hash': hash(prop), 'type': pname, pname: setOnInsert }, @@ -863,7 +870,7 @@ def _insert_data( #cid = ID_FORMAT_STRING.format('CO', hash(atoms), 0) - c_update_doc, cid = _build_c_update_doc(atoms) + c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) #Old method processed_fields = process_species_list(atoms) # Add if doesn't exist, else update (since last-modified changed) @@ -903,7 +910,6 @@ def _insert_data( } ''' # TODO: Same as above available_keys = set().union(atoms.info.keys(), atoms.arrays.keys()) - pid = None new_pids = [] @@ -930,11 +936,10 @@ def _insert_data( configuration=atoms, property_map=pmap_copy ) - #TODO: Change namoing convention below - pid = ID_FORMAT_STRING.format('PI', generate_hexstring(), 0) - new_pids.append(pid) + pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + new_pids.append(pid) labels = [] methods = [] settings_ids = [] @@ -982,8 +987,8 @@ def _insert_data( fields=gathered_fields, ) - # TODO: change naming convention - ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) + + ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) ps_set_on_insert = { 'colabfit_id': ps_id, @@ -1072,7 +1077,8 @@ def _insert_data( }, '$setOnInsert': { 'colabfit_id': pid, - #'hash':hash(???), + + 'hash':hash(prop), 'type': pname, pname: setOnInsert }, @@ -1104,6 +1110,7 @@ def _insert_data( ai += 1 if config_docs: + print ('here') res = coll_configurations.bulk_write(config_docs, ordered=False) nmatch = res.bulk_api_result['nMatched'] if nmatch: @@ -1111,6 +1118,7 @@ def _insert_data( '{} duplicate configurations detected'.format(nmatch) ) if property_docs: + print('here') res = coll_properties.bulk_write(property_docs, ordered=False) nmatch = res.bulk_api_result['nMatched'] if nmatch: @@ -1119,6 +1127,7 @@ def _insert_data( ) if settings_docs: + print('here') res = coll_property_settings.bulk_write( settings_docs, # [ @@ -1253,7 +1262,7 @@ def insert_property_settings(self, ps_object): of the object. """ - ps_id = ID_FORMAT_STRING.format('PS', generate_hexstring(), 0) + ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.property_settings), 0) self.property_settings.update_one( {'colabfit_id': ps_id}, @@ -1721,7 +1730,7 @@ def concatenate_configurations(self): self.database.concatenate_configurations() # TODO: If duplicate found, return original's id->Likewise for insert_dataset - def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, verbose=False): + def insert_configuration_set(self, ids, ordered=False, description='', overloaded_cs_id=None, verbose=False): """ Inserts the configuration set of IDs to the database. @@ -1730,7 +1739,10 @@ def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, v ids (list or str): The IDs of the configurations to include in the configuartion set. - + ordered (bool): + Flag specifying if COs in CS should be considered ordered. + overloaded_cs_id (str): + Used to overload naming convention when updating versions description (str, optional): A human-readable description of the configuration set. """ @@ -1748,7 +1760,7 @@ def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, v cs_hash = int(str(int(cs_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) if overloaded_cs_id is None: - cs_id = ID_FORMAT_STRING.format('CS', generate_hexstring(), 0) + cs_id = ID_FORMAT_STRING.format('CS', generate_string(self.configuration_sets), 0) else: cs_id = overloaded_cs_id # Check for duplicates @@ -1777,6 +1789,7 @@ def insert_configuration_set(self, ids, description='', overloaded_cs_id=None, v 'colabfit_id': cs_id, 'description': description, 'hash': cs_hash, + 'ordered': ordered }, '$set': { 'aggregated_info': aggregated_info, @@ -2313,7 +2326,7 @@ def insert_dataset( ds_hash = int(str(int(ds_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) if overloaded_ds_id is None: - ds_id = ID_FORMAT_STRING.format('DS', generate_hexstring(), 0) + ds_id = ID_FORMAT_STRING.format('DS', generate_string(self.datasets), 0) else: ds_id = overloaded_ds_id @@ -3747,8 +3760,8 @@ def load_data( # Moved out of static method to avoid changing insert_data* methods # Could consider changing in the future -def _build_c_update_doc(configuration): - cid = ID_FORMAT_STRING.format('CO', generate_hexstring(), 0) +def _build_c_update_doc(configuration,collection): + cid = ID_FORMAT_STRING.format('CO', generate_string(collection), 0) processed_fields = configuration.configuration_summary() c_update_doc = { '$setOnInsert' : { @@ -3774,15 +3787,11 @@ def _build_c_update_doc(configuration): c_update_doc['$setOnInsert'].update({k: v for k, v in processed_fields.items()}) return c_update_doc, cid -def generate_hexstring(): - """ Adapted from bson.ObjectId which is used by Mongo - 4 byte time, 2 byte PID, 2 byte random int - """ - uid = struct.pack(">i", int(time.time())) - uid += struct.pack(">H", os.getpid() % 0xFFFF) - r = random.randint(0, 0xFFFF) - uid += struct.pack(">h", r) - return binascii.hexlify(uid).decode() + +def generate_string(collection): + current = collection.find_one({'_counter':{'$exists': True}})['_counter'] + collection.update_one({'_counter': {'$exists': True}}, {'$inc': {'_counter': 1}}) + return current class ConcatenationException(Exception): diff --git a/colabfit/tools/dataset.py b/colabfit/tools/dataset.py index 75bfbff..654b625 100644 --- a/colabfit/tools/dataset.py +++ b/colabfit/tools/dataset.py @@ -89,7 +89,7 @@ def __hash__(self): for i in sorted(self.property_ids): ds_hash.update(str(i).encode('utf-8')) - return int(str(int(_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) + return int(_hash.hexdigest(), 16) def __str__(self): diff --git a/colabfit/tools/property.py b/colabfit/tools/property.py index 2c56a5a..58ec31a 100644 --- a/colabfit/tools/property.py +++ b/colabfit/tools/property.py @@ -261,7 +261,7 @@ def __init__( raise RuntimeError( "`Property.configuration_ids` must contain at least 1 entry" ) - + # Eric-> Do we ever use this self.configuration_ids = configuration_ids # Add settings @@ -419,7 +419,7 @@ def from_definition( return cls( definition=definition, - configuration_ids=[str(hash(configuration))], + configuration_ids=[configuration], property_map=property_map, settings=settings, instance=instance, @@ -605,8 +605,7 @@ def __hash__(self): # Don't hash cids #for cid in self.configuration_ids: # _hash.update(cid.encode('utf-8')) - - return int(str(int(_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) + return int(_hash.hexdigest(), 16) def __eq__(self, other): diff --git a/colabfit/tools/property_settings.py b/colabfit/tools/property_settings.py index f863cca..9ea9cb6 100644 --- a/colabfit/tools/property_settings.py +++ b/colabfit/tools/property_settings.py @@ -120,7 +120,7 @@ def __hash__(self,): _hash.update(self.method.encode('utf-8')) # _hash.update(self.description.encode('utf-8')) - return int(str(int(_hash.hexdigest(), 16)-HASH_SHIFT)[:HASH_LENGTH]) + return int(_hash.hexdigest(), 16) def __eq__(self, other): From a72e4298a212e7006e8897d31eef3f5d73744cb8 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 8 Jun 2022 16:55:14 -0500 Subject: [PATCH 14/27] Upsert using hash --- colabfit/tools/database.py | 57 +++++++++++++++++++++++--------------- 1 file changed, 35 insertions(+), 22 deletions(-) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index ea14112..d75e0f8 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -285,6 +285,22 @@ def __init__( keys=SHORT_ID_STRING_NAME, name=SHORT_ID_STRING_NAME, unique=True ) + self.configurations.create_index( + keys='hash', name='hash', unique=True + ) + self.property_instances.create_index( + keys='hash', name='hash', unique=True + ) + self.property_settings.create_index( + keys='hash', name='hash', unique=True + ) + self.configuration_sets.create_index( + keys='hash', name='hash', unique=True + ) + self.datasets.create_index( + keys='hash', name='hash', unique=True + ) + self.nprocs = nprocs for col in [self.configurations,self.property_instances,self.property_definitions, @@ -666,10 +682,10 @@ def _insert_data_generator( } coll_property_settings.update_one( - {SHORT_ID_STRING_NAME: ps_id}, + {'hash': ps._hash}, ps_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME + hint='hash' ) methods.append(ps.method) @@ -723,10 +739,10 @@ def _insert_data_generator( } coll_properties.update_one( - {SHORT_ID_STRING_NAME: pid}, + {'hash': hash(prop)}, p_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) c_update_doc['$addToSet']['relationships.property_instances']['$each'].append( @@ -736,10 +752,10 @@ def _insert_data_generator( yield (cid, pid) coll_configurations.update_one( - {SHORT_ID_STRING_NAME: cid}, + {hash: hash(atoms)}, c_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) if not pid: @@ -985,10 +1001,10 @@ def _insert_data( } settings_docs.append(UpdateOne( - {SHORT_ID_STRING_NAME: ps_id}, + {'hash': ps._hash}, ps_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', )) methods.append(ps.method) @@ -1042,10 +1058,10 @@ def _insert_data( } property_docs.append(UpdateOne( - {SHORT_ID_STRING_NAME: pid}, + {'hash': hash(prop)}, p_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', )) c_update_doc['$addToSet']['relationships.property_instances']['$each'].append( @@ -1056,10 +1072,10 @@ def _insert_data( config_docs.append( UpdateOne( - {SHORT_ID_STRING_NAME: cid}, + {'hash': hash(atoms)}, c_update_doc, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) ) @@ -1070,7 +1086,6 @@ def _insert_data( ai += 1 if config_docs: - print ('here') res = coll_configurations.bulk_write(config_docs, ordered=False) nmatch = res.bulk_api_result['nMatched'] if nmatch: @@ -1078,7 +1093,6 @@ def _insert_data( '{} duplicate configurations detected'.format(nmatch) ) if property_docs: - print('here') res = coll_properties.bulk_write(property_docs, ordered=False) nmatch = res.bulk_api_result['nMatched'] if nmatch: @@ -1087,7 +1101,6 @@ def _insert_data( ) if settings_docs: - print('here') res = coll_property_settings.bulk_write( settings_docs, # [ @@ -1226,7 +1239,7 @@ def insert_property_settings(self, ps_object): ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.property_settings), 0) self.property_settings.update_one( - {SHORT_ID_STRING_NAME: ps_id}, + {'hash': ps_object._hash}, { '$addToSet': { 'labels': {'$each': list(ps_object.labels)} @@ -1245,7 +1258,7 @@ def insert_property_settings(self, ps_object): } }, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) return ps_id @@ -1742,7 +1755,7 @@ def insert_configuration_set(self, ids, ordered=False, description='', overloade ) self.configuration_sets.update_one( - {SHORT_ID_STRING_NAME: cs_id}, + {'hash': cs_hash}, { '$addToSet': { 'relationships.configurations': {'$each': ids} @@ -1759,7 +1772,7 @@ def insert_configuration_set(self, ids, ordered=False, description='', overloade }, }, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) # Add the backwards relationships CO->CS @@ -1815,7 +1828,7 @@ def get_configuration_set(self, cs_id, resync=False): ) } - +# TODO look at this function to change updating to involve hash def resync_configuration_set(self, cs_id, verbose=False): """ Re-synchronizes the configuration set by re-aggregating the information @@ -2346,7 +2359,7 @@ def insert_dataset( # TODO: get_dataset should be able to use extended-id; authors can't symbols self.datasets.update_one( - {SHORT_ID_STRING_NAME: ds_id}, + {'hash': ds_hash}, { '$addToSet': { 'relationships.configuration_sets': {'$each': cs_ids}, @@ -2367,7 +2380,7 @@ def insert_dataset( }, }, upsert=True, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) # Add the backwards relationships CS->DS From ee7d7f686ccf1bd1ba92da0a8ac621c5d406faa1 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 8 Jun 2022 18:51:03 -0500 Subject: [PATCH 15/27] Unit test changes --- colabfit/tools/configuration_set.py | 2 +- colabfit/tools/database.py | 44 ++++++++++++++--------------- colabfit/tools/dataset.py | 2 +- 3 files changed, 24 insertions(+), 24 deletions(-) diff --git a/colabfit/tools/configuration_set.py b/colabfit/tools/configuration_set.py index 26f2c4d..086e3ba 100644 --- a/colabfit/tools/configuration_set.py +++ b/colabfit/tools/configuration_set.py @@ -50,7 +50,7 @@ def __init__(self, configuration_ids, description, aggregated_info, ordered=Fals def __hash__(self): cs_hash = sha512() - cs_hash.update(self.description) + cs_hash.update(self.description.encode('utf-8')) for i in sorted(self.configuration_ids): cs_hash.update(str(i).encode('utf-8')) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index d75e0f8..6cb666f 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -643,7 +643,7 @@ def _insert_data_generator( ps_set_on_insert = { SHORT_ID_STRING_NAME: ps_id, - 'hash':ps._hash, + 'hash':str(ps._hash), 'method': ps.method, 'description': ps.description, 'files': ps.files, @@ -682,7 +682,7 @@ def _insert_data_generator( } coll_property_settings.update_one( - {'hash': ps._hash}, + {'hash': str(ps._hash)}, ps_update_doc, upsert=True, hint='hash' @@ -729,7 +729,7 @@ def _insert_data_generator( }, '$setOnInsert': { SHORT_ID_STRING_NAME: pid, - 'hash': hash(prop), + 'hash': str(hash(prop)), 'type': pname, pname: setOnInsert }, @@ -739,7 +739,7 @@ def _insert_data_generator( } coll_properties.update_one( - {'hash': hash(prop)}, + {'hash': str(hash(prop))}, p_update_doc, upsert=True, hint='hash', @@ -752,7 +752,7 @@ def _insert_data_generator( yield (cid, pid) coll_configurations.update_one( - {hash: hash(atoms)}, + {'hash': str(hash(atoms))}, c_update_doc, upsert=True, hint='hash', @@ -962,7 +962,7 @@ def _insert_data( ps_set_on_insert = { SHORT_ID_STRING_NAME: ps_id, - 'hash':ps._hash, + 'hash':str(ps._hash), 'method': ps.method, 'description': ps.description, 'files': ps.files, @@ -1001,7 +1001,7 @@ def _insert_data( } settings_docs.append(UpdateOne( - {'hash': ps._hash}, + {'hash': str(ps._hash)}, ps_update_doc, upsert=True, hint='hash', @@ -1048,7 +1048,7 @@ def _insert_data( }, '$setOnInsert': { SHORT_ID_STRING_NAME: pid, - 'hash':hash(prop), + 'hash':str(hash(prop)), 'type': pname, pname: setOnInsert }, @@ -1058,7 +1058,7 @@ def _insert_data( } property_docs.append(UpdateOne( - {'hash': hash(prop)}, + {'hash': str(hash(prop))}, p_update_doc, upsert=True, hint='hash', @@ -1072,7 +1072,7 @@ def _insert_data( config_docs.append( UpdateOne( - {'hash': hash(atoms)}, + {'hash': str(hash(atoms))}, c_update_doc, upsert=True, hint='hash', @@ -1239,14 +1239,14 @@ def insert_property_settings(self, ps_object): ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.property_settings), 0) self.property_settings.update_one( - {'hash': ps_object._hash}, + {'hash': str(ps_object._hash)}, { '$addToSet': { 'labels': {'$each': list(ps_object.labels)} }, '$setOnInsert': { SHORT_ID_STRING_NAME: ps_id, - 'hash': ps_object._hash, + 'hash': str(ps_object._hash), 'method': ps_object.method, 'description': ps_object.description, 'files': [ @@ -1266,7 +1266,7 @@ def insert_property_settings(self, ps_object): def get_property_settings(self, pso_id): pso_doc = self.property_settings.find_one({SHORT_ID_STRING_NAME: pso_id}) - + print (pso_doc) return PropertySettings( method=pso_doc['method'], description=pso_doc['description'], @@ -1494,7 +1494,7 @@ def get_configurations( raise NotImplementedError if configuration_ids == 'all': - query = {} + query = {SHORT_ID_STRING_NAME: {'$exists': True}} else: if isinstance(configuration_ids, str): configuration_ids = [configuration_ids] @@ -1705,7 +1705,7 @@ def concatenate_configurations(self): self.database.concatenate_configurations() # TODO: If duplicate found, return original's id->Likewise for insert_dataset - def insert_configuration_set(self, ids, ordered=False, description='', overloaded_cs_id=None, verbose=False): + def insert_configuration_set(self, ids, description='', ordered=False, overloaded_cs_id=None, verbose=False): """ Inserts the configuration set of IDs to the database. @@ -1739,7 +1739,7 @@ def insert_configuration_set(self, ids, ordered=False, description='', overloade else: cs_id = overloaded_cs_id # Check for duplicates - if self.configuration_sets.count_documents({'hash': cs_hash}): + if self.configuration_sets.count_documents({'hash': str(cs_hash)}): return cs_id # Make sure all of the configurations exist @@ -1755,7 +1755,7 @@ def insert_configuration_set(self, ids, ordered=False, description='', overloade ) self.configuration_sets.update_one( - {'hash': cs_hash}, + {'hash': str(cs_hash)}, { '$addToSet': { 'relationships.configurations': {'$each': ids} @@ -1763,7 +1763,7 @@ def insert_configuration_set(self, ids, ordered=False, description='', overloade '$setOnInsert': { SHORT_ID_STRING_NAME: cs_id, 'description': description, - 'hash': cs_hash, + 'hash': str(cs_hash), 'ordered': ordered }, '$set': { @@ -2316,7 +2316,7 @@ def insert_dataset( ds_id = overloaded_ds_id # Check for duplicates - if self.datasets.count_documents({'hash': ds_hash}): + if self.datasets.count_documents({'hash': str(ds_hash)}): if resync: self.resync_dataset(ds_id) @@ -2359,7 +2359,7 @@ def insert_dataset( # TODO: get_dataset should be able to use extended-id; authors can't symbols self.datasets.update_one( - {'hash': ds_hash}, + {'hash': str(ds_hash)}, { '$addToSet': { 'relationships.configuration_sets': {'$each': cs_ids}, @@ -2372,7 +2372,7 @@ def insert_dataset( 'authors': authors, 'links': links, 'description': description, - 'hash': ds_hash, + 'hash': str(ds_hash), }, '$set': { 'aggregated_info': aggregated_info, @@ -4005,7 +4005,7 @@ def _build_c_update_doc(configuration,collection): c_update_doc = { '$setOnInsert' : { SHORT_ID_STRING_NAME: cid, - 'hash': hash(configuration) + 'hash': str(hash(configuration)) }, '$set': { 'last_modified': datetime.datetime.now().strftime('%Y-%m-%dT%H:%M:%SZ') diff --git a/colabfit/tools/dataset.py b/colabfit/tools/dataset.py index 465e339..c5687a6 100644 --- a/colabfit/tools/dataset.py +++ b/colabfit/tools/dataset.py @@ -96,7 +96,7 @@ def __hash__(self): ds_hash.update(str(i).encode('utf-8')) - return int(_hash.hexdigest(), 16) + return int(ds_hash.hexdigest(), 16) def __str__(self): From 3eecdc5c587cdc2fb2f137f4c19341a4fe1b21fa Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Thu, 9 Jun 2022 09:21:01 -0500 Subject: [PATCH 16/27] Checkpointing work --- colabfit/examples/ANI-1/ANI-1.ipynb | 264 +++++++++++++++++- .../AlNiTi_CMS2019/AlNiTi_CMS2019.ipynb | 79 +++--- .../CoNbV_CMS2019/CoNbV_CMS2019.ipynb | 65 ++--- .../examples/CuPd_CMS2019/CuPd_CMS2019.ipynb | 95 ++++--- .../examples/InP_JPCA2020/InP_JPCA2020.ipynb | 115 ++++++-- .../examples/definitions/atomic-forces.json | 2 +- .../definitions/neighbor-information.json | 34 +++ .../definitions/potential-energy.json | 2 +- .../definitions/structure-vectors.json | 55 ++++ colabfit/tests/test_mongodatabase.py | 94 ++++++- colabfit/tools/database.py | 7 +- colabfit/tools/property.py | 5 +- 12 files changed, 660 insertions(+), 157 deletions(-) create mode 100644 colabfit/examples/definitions/neighbor-information.json create mode 100644 colabfit/examples/definitions/structure-vectors.json diff --git a/colabfit/examples/ANI-1/ANI-1.ipynb b/colabfit/examples/ANI-1/ANI-1.ipynb index eccae4c..c1402a0 100644 --- a/colabfit/examples/ANI-1/ANI-1.ipynb +++ b/colabfit/examples/ANI-1/ANI-1.ipynb @@ -8,6 +8,268 @@ "This notebook serves as an example of how to load and manipulate the [ANI-1 dataset](https://github.com/isayev/ANI1_dataset) using a `Dataset` object." ] }, + { + "cell_type": "code", + "execution_count": 1, + "id": "1953e930", + "metadata": {}, + "outputs": [], + "source": [ + "import random\n", + "import numpy as np\n", + "\n", + "from colabfit import SHORT_ID_STRING_NAME\n", + "\n", + "from colabfit.tools.database import MongoDatabase, load_data\n", + "from colabfit.tools.property_settings import PropertySettings\n", + "from colabfit.tools.configuration import AtomicConfiguration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "4072825e", + "metadata": {}, + "outputs": [], + "source": [ + "client = MongoDatabase('ani1_rebuild', configuration_type=AtomicConfiguration, nprocs=4, drop_database=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "626c5843", + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import sys\n", + "\n", + "my_path_to_pyanitools = '/home/jvita/scripts/colabfit/data/ANI-1_release/'\n", + "sys.path.append(my_path_to_pyanitools)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "bf530739", + "metadata": {}, + "outputs": [], + "source": [ + "import pyanitools as pya" + ] + }, + { + "cell_type": "markdown", + "id": "e5ee122d", + "metadata": {}, + "source": [ + "# To do:\n", + "\n", + "* Merge all of the HDF5 files into a single file, that way you can parallelize over that" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "bdda8c5e", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████████████████████████████████████████████████████████████████████████████| 3/3 [00:00<00:00, 20.50it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 47932/47932 [01:53<00:00, 420.76it/s]\n", + "100%|███████████████████████████████████████████████████████████████████████████████| 20/20 [00:00<00:00, 765.38it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████████| 267/267 [00:00<00:00, 328.24it/s]\n", + "100%|███████████████████████████████████████████████████████████████████████████████| 13/13 [00:00<00:00, 284.94it/s]\n", + "100%|███████████████████████████████████████████████████████████████████████████████| 61/61 [00:00<00:00, 249.51it/s]\n", + "100%|███████████████████████████████████████████████████████████████████████████| 1406/1406 [00:04<00:00, 321.81it/s]\n", + "100%|███████████████████████████████████████████████████████████████████████████| 7760/7760 [00:24<00:00, 317.73it/s]\n" + ] + } + ], + "source": [ + "import os\n", + "import glob\n", + "import h5py\n", + "from tqdm import tqdm\n", + "\n", + "master_file_name = '/home/jvita/scripts/colabfit/data/ANI-1_release/merged.h5'\n", + "\n", + "counter = 0\n", + "\n", + "with h5py.File(master_file_name, 'w') as merged:\n", + " for file_path in glob.glob('/home/jvita/scripts/colabfit/data/ANI-1_release/ani_*.h5'):\n", + " with h5py.File(file_path, 'r') as hdf5:\n", + " for group_name in hdf5:\n", + " for sub in tqdm(hdf5[group_name]):\n", + " merged[sub] = h5py.ExternalLink(file_path, os.path.join(group_name, sub))\n", + " \n", + " counter += hdf5[group_name][sub]['coordinates'].shape[0]\n", + "\n", + " if 'coordinatesHE' in hdf5[group_name][sub]:\n", + " counter += hdf5[group_name][sub]['coordinatesHE'].shape[0]\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "dd7ff702", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "57462" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "with h5py.File(master_file_name, 'a') as merged:\n", + " group_keys = list(merged.keys())\n", + " \n", + "len(group_keys)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "6eec16e4", + "metadata": {}, + "outputs": [], + "source": [ + "random.shuffle(group_keys)\n", + "split_keys = [_.tolist() for _ in np.split(np.array(group_keys), 6)]" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "7da2a0fb", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 21296.84it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 26150.91it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 26061.30it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 25939.50it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 25981.56it/s]\n", + "100%|█████████████████████████████████████████████████████████████████████████| 9577/9577 [00:00<00:00, 26087.58it/s]\n" + ] + } + ], + "source": [ + "for i, keys in enumerate(split_keys):\n", + " split_file_name = f'/home/jvita/scripts/colabfit/data/ANI-1_release/split_{i}.h5'\n", + " \n", + " with h5py.File(split_file_name, 'w') as hdf5:\n", + " for k in tqdm(keys):\n", + " hdf5[k] = h5py.ExternalLink(master_file_name, k)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "4c1607ca", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "24687809" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "counter" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "d9262187", + "metadata": {}, + "outputs": [], + "source": [ + "def reader(hdf5_path):\n", + " \n", + " with h5py.File(hdf5_path, 'r') as hdf5:\n", + " for key in tqdm(hdf5):\n", + " data = hdf5[key]\n", + "\n", + " n_images = data['coordinates'].shape[0]\n", + "\n", + " for ni in range(n_images):\n", + " atoms = AtomicConfiguration(\n", + " symbols=''.join(data['species']),\n", + " positions=data['coordinates'][ni]\n", + " )\n", + "\n", + " atoms.info['_name'] = file_name+data['path']\n", + "\n", + " atoms.info['energy'] = data['energies'][ni]\n", + " atoms.info['smiles'] = ''.join(data['smiles'])\n", + "\n", + " yield atoms\n", + "\n", + " # High-energy structures were separated out\n", + " n_images = data['coordinatesHE'].shape[0]\n", + "\n", + " for ni in tqdm(range(n_images)):\n", + " atoms = AtomicConfiguration(\n", + " symbols=''.join(data['species']),\n", + " positions=data['coordinatesHE'][ni]\n", + " )\n", + "\n", + " atoms.info['_name'] = file_name+data['path']\n", + " atoms.info['_labels'] = ['high_energy']\n", + "\n", + " atoms.info['energy'] = data['energiesHE'][ni]\n", + " atoms.info['smiles'] = ''.join(data['smiles'])\n", + "\n", + " yield atoms" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cfe3b588", + "metadata": {}, + "outputs": [], + "source": [ + "ids = list(database.insert_data(\n", + " configurations,\n", + " property_map=property_map,\n", + " generator=False,\n", + " transform=tform,\n", + " verbose=True\n", + "))\n", + "\n", + "all_co_ids, all_pr_ids = list(zip(*ids))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "72e9a1d5", + "metadata": {}, + "outputs": [], + "source": [] + }, { "cell_type": "code", "execution_count": null, @@ -847,7 +1109,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.10" + "version": "3.8.11" } }, "nbformat": 4, diff --git a/colabfit/examples/AlNiTi_CMS2019/AlNiTi_CMS2019.ipynb b/colabfit/examples/AlNiTi_CMS2019/AlNiTi_CMS2019.ipynb index 599b2ab..98b6575 100644 --- a/colabfit/examples/AlNiTi_CMS2019/AlNiTi_CMS2019.ipynb +++ b/colabfit/examples/AlNiTi_CMS2019/AlNiTi_CMS2019.ipynb @@ -7,11 +7,21 @@ "metadata": {}, "outputs": [], "source": [ + "from colabfit import SHORT_ID_STRING_NAME\n", + "\n", "from colabfit.tools.database import MongoDatabase, load_data\n", "from colabfit.tools.property_settings import PropertySettings\n", - "from colabfit.tools.configuration import AtomicConfiguration\n", - "\n", - "client = MongoDatabase('colabfit_rebuild2', configuration_type=AtomicConfiguration, nprocs=1, drop_database=True)" + "from colabfit.tools.configuration import AtomicConfiguration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e675d64b", + "metadata": {}, + "outputs": [], + "source": [ + "client = MongoDatabase('colabfit', configuration_type=AtomicConfiguration, nprocs=1, drop_database=True)" ] }, { @@ -64,7 +74,7 @@ "property_map = {\n", " 'potential-energy': [{\n", " 'energy': {'field': 'energy', 'units': 'eV'},\n", - " 'per-atom': {'field': 'per-atom', 'units': None},\n", + " 'per-atom': {'value': False, 'units': None},\n", " \n", " '_settings': {\n", " 'method': 'VASP',\n", @@ -98,17 +108,6 @@ "}" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "b961ef18-b67c-4d23-a235-a849270d0859", - "metadata": {}, - "outputs": [], - "source": [ - "def tform(c):\n", - " c.info['per-atom'] = False" - ] - }, { "cell_type": "code", "execution_count": null, @@ -120,7 +119,6 @@ " configurations,\n", " property_map=property_map,\n", " generator=False,\n", - " transform=tform,\n", " verbose=True\n", "))\n", "\n", @@ -130,11 +128,31 @@ { "cell_type": "code", "execution_count": null, - "id": "830ed17c", + "id": "ee69c481", + "metadata": {}, + "outputs": [], + "source": [ + "client.configurations.find_one({'relationships.property_instances.3': {'$exists': True}}, {'short-id', 'relationships.property_instances'})" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6b4ba8a3", + "metadata": {}, + "outputs": [], + "source": [ + "client.property_instances.distinct('type')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "20f0bcf9", "metadata": {}, "outputs": [], "source": [ - "client.property_instances.find_one({'relationships.configurations.1': {'$exists': True}})" + "client.property_instances.find_one({'type': 'potential-energy'})" ] }, { @@ -181,8 +199,8 @@ "for i, (regex, desc) in enumerate(cs_regexes.items()):\n", " co_ids = client.get_data(\n", " 'configurations',\n", - " fields='colabfit_id',\n", - " query={'colabfit_id': {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", + " fields=SHORT_ID_STRING_NAME,\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", " ravel=True\n", " ).tolist()\n", "\n", @@ -205,7 +223,7 @@ " pr_ids=all_pr_ids,\n", " name='AlNiTi_CMS2019',\n", " authors=[\n", - " 'K. Gubaev', 'E. V. Podryabinkin', 'G. L. W. Hart', 'A. V. Shapeev'\n", + " 'Konstantin Gubaev', 'Evgeny V. Podryabinkin', 'Gus L. W. Hart', 'Alexander V. Shapeev'\n", " ],\n", " links=[\n", " 'https://www.sciencedirect.com/science/article/pii/S0927025618306372?via%3Dihub',\n", @@ -237,7 +255,7 @@ "client.apply_labels(\n", " dataset_id=ds_id,\n", " collection_name='configurations',\n", - " query={'colabfit_id': {'$in': all_co_ids}},\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}},\n", " labels='active_learning',\n", " verbose=True\n", ")" @@ -252,7 +270,7 @@ }, "outputs": [], "source": [ - "# ds_id = 'DS_930103518389_000'\n", + "# ds_id = 'DS_555294579000_000'\n", "\n", "dataset = client.get_dataset(ds_id, resync=True, verbose=True)['dataset']\n", "\n", @@ -280,21 +298,6 @@ "_ = client.plot_histograms(dataset.aggregated_info['property_fields'], ids=dataset.property_ids, method='matplotlib', yscale='log')" ] }, - { - "cell_type": "raw", - "id": "842a2daa", - "metadata": {}, - "source": [ - "client.dataset_to_markdown(\n", - " ds_id=ds_id,\n", - " base_folder='/colabfit/markdown/'+dataset.name,\n", - " html_file_name='README.md',\n", - " data_format='mongo',\n", - " data_file_name=None,\n", - " yscale='log'\n", - ")" - ] - }, { "cell_type": "code", "execution_count": null, diff --git a/colabfit/examples/CoNbV_CMS2019/CoNbV_CMS2019.ipynb b/colabfit/examples/CoNbV_CMS2019/CoNbV_CMS2019.ipynb index 12bc773..ad8722a 100644 --- a/colabfit/examples/CoNbV_CMS2019/CoNbV_CMS2019.ipynb +++ b/colabfit/examples/CoNbV_CMS2019/CoNbV_CMS2019.ipynb @@ -7,11 +7,21 @@ "metadata": {}, "outputs": [], "source": [ + "from colabfit import SHORT_ID_STRING_NAME\n", + "\n", "from colabfit.tools.database import MongoDatabase, load_data\n", "from colabfit.tools.property_settings import PropertySettings\n", - "from colabfit.tools.configuration import AtomicConfiguration\n", - "\n", - "client = MongoDatabase('colabfit_rebuild2', configuration_type=AtomicConfiguration, nprocs=1)" + "from colabfit.tools.configuration import AtomicConfiguration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4999a646", + "metadata": {}, + "outputs": [], + "source": [ + "client = MongoDatabase('colabfit', configuration_type=AtomicConfiguration, nprocs=1)" ] }, { @@ -44,7 +54,7 @@ "property_map = {\n", " 'potential-energy': [{\n", " 'energy': {'field': 'energy', 'units': 'eV'},\n", - " 'per-atom': {'field': 'per-atom', 'units': None},\n", + " 'per-atom': {'value': False, 'units': None},\n", " \n", " '_settings': {\n", " 'method': 'VASP',\n", @@ -78,17 +88,6 @@ "}" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "5b6d63c0-a7ee-473b-adbe-9ac978ee202c", - "metadata": {}, - "outputs": [], - "source": [ - "def tform(c):\n", - " c.info['per-atom'] = False" - ] - }, { "cell_type": "code", "execution_count": null, @@ -100,7 +99,6 @@ " configurations,\n", " property_map=property_map,\n", " generator=False,\n", - " transform=tform,\n", " verbose=True\n", "))\n", "\n", @@ -147,8 +145,8 @@ "for i, (regex, desc) in enumerate(cs_regexes.items()):\n", " co_ids = client.get_data(\n", " 'configurations',\n", - " fields='colabfit_id',\n", - " query={'colabfit_id': {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", + " fields=SHORT_ID_STRING_NAME,\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", " ravel=True\n", " ).tolist()\n", "\n", @@ -189,7 +187,8 @@ " 'concentrations of Co, Nb, and V.',\n", " resync=True,\n", " verbose=True,\n", - ")" + ")\n", + "ds_id" ] }, { @@ -202,7 +201,7 @@ "client.apply_labels(\n", " dataset_id=ds_id,\n", " collection_name='configurations',\n", - " query={'colabfit_id': {'$in': all_co_ids}},\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}},\n", " labels='active_learning',\n", " verbose=True\n", ")" @@ -215,7 +214,7 @@ "metadata": {}, "outputs": [], "source": [ - "# ds_id = 'DS_911472907883_000'\n", + "# ds_id = 'DS_505441347806_000'\n", "\n", "dataset = client.get_dataset(ds_id, resync=True, verbose=True)['dataset']\n", "\n", @@ -223,16 +222,6 @@ " print(k,v)" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "c72faac1", - "metadata": {}, - "outputs": [], - "source": [ - "dataset.aggregated_info['property_fields']" - ] - }, { "cell_type": "code", "execution_count": null, @@ -243,20 +232,6 @@ "fig = client.plot_histograms(dataset.aggregated_info['property_fields'], ids=dataset.property_ids, method='matplotlib')" ] }, - { - "cell_type": "raw", - "id": "fa915699", - "metadata": {}, - "source": [ - "client.dataset_to_markdown(\n", - " ds_id=ds_id,\n", - " base_folder='/colabfit/markdown/'+dataset.name,\n", - " html_file_name='README.md',\n", - " data_format='mongo',\n", - " data_file_name=None,\n", - ")" - ] - }, { "cell_type": "code", "execution_count": null, diff --git a/colabfit/examples/CuPd_CMS2019/CuPd_CMS2019.ipynb b/colabfit/examples/CuPd_CMS2019/CuPd_CMS2019.ipynb index 7c468cb..52677d9 100644 --- a/colabfit/examples/CuPd_CMS2019/CuPd_CMS2019.ipynb +++ b/colabfit/examples/CuPd_CMS2019/CuPd_CMS2019.ipynb @@ -7,10 +7,21 @@ "metadata": {}, "outputs": [], "source": [ + "from colabfit import SHORT_ID_STRING_NAME\n", + "\n", "from colabfit.tools.database import MongoDatabase, load_data\n", "from colabfit.tools.property_settings import PropertySettings\n", - "\n", - "client = MongoDatabase('colabfit_rebuild', nprocs=1)" + "from colabfit.tools.configuration import AtomicConfiguration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9a909e12", + "metadata": {}, + "outputs": [], + "source": [ + "client = MongoDatabase('colabfit', configuration_type=AtomicConfiguration, nprocs=1)" ] }, { @@ -23,7 +34,7 @@ "name = 'CuPd_CMS2019'\n", "\n", "configurations = load_data(\n", - " file_path='/colabfit/data/gubaev/CuPd/train.cfg',\n", + " file_path='../../../data/gubaev/CuPd/train.cfg',\n", " file_format='cfg',\n", " name_field=None,\n", " elements=['Cu', 'Pd'],\n", @@ -40,34 +51,42 @@ "outputs": [], "source": [ "property_map = {\n", - " 'energy-forces-stress': [{\n", - " # ColabFit name: {'field': ASE field name, 'units': str}\n", - " 'energy': {'field': 'energy', 'units': 'eV'},\n", - " 'forces': {'field': 'forces', 'units': 'eV/Ang'},\n", - " 'stress': {'field': 'virial', 'units': 'GPa'},\n", - " 'per-atom': {'field': 'per-atom', 'units': None},\n", + " 'potential-energy': [{\n", + " 'energy': {'field': 'energy', 'units': 'eV'},\n", + " 'per-atom': {'value': False, 'units': None},\n", + " \n", + " '_settings': {\n", + " 'method': 'VASP',\n", + " 'description': 'static calculation',\n", + " 'files': None,\n", + " 'labels': None\n", + " }\n", + " }],\n", + " \n", + " 'atomic-forces': [{\n", + " 'forces': {'field': 'forces', 'units': 'eV/Ang'},\n", " \n", " '_settings': {\n", - " '_method': 'VASP',\n", - " '_description': 'energies/forces/stresses',\n", - " '_files': None,\n", - " '_labels': None\n", + " 'method': 'VASP',\n", + " 'description': 'Static calculation',\n", + " 'files': None,\n", + " 'labels': None\n", " }\n", - " }]\n", + " }],\n", + " \n", + " 'cauchy-stress': [{\n", + " 'stress': {'field': 'virial', 'units': 'GPa'},\n", + " \n", + " '_settings': {\n", + " 'method': 'VASP',\n", + " 'description': 'Static calculation',\n", + " 'files': None,\n", + " 'labels': None\n", + " }\n", + " }],\n", "}" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "3a3e10cd-0bec-4ed5-bd56-05cec2595796", - "metadata": {}, - "outputs": [], - "source": [ - "def tform(c):\n", - " c.info['per-atom'] = False" - ] - }, { "cell_type": "code", "execution_count": null, @@ -79,7 +98,6 @@ " configurations,\n", " property_map=property_map,\n", " generator=False,\n", - " transform=tform,\n", " verbose=True\n", "))\n", "\n", @@ -126,14 +144,14 @@ "for i, (regex, desc) in enumerate(cs_regexes.items()):\n", " co_ids = client.get_data(\n", " 'configurations',\n", - " fields='_id',\n", - " query={'_id': {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", + " fields=SHORT_ID_STRING_NAME,\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}, 'names': {'$regex': regex}},\n", " ravel=True\n", " ).tolist()\n", "\n", " print(f'Configuration set {i}', f'({regex}):'.rjust(22), f'{len(co_ids)}'.rjust(7))\n", "\n", - " cs_id = client.insert_configuration_set(co_ids, description=desc, verbose=True)\n", + " cs_id = client.insert_configuration_set(co_ids, description=desc)\n", "\n", " cs_ids.append(cs_id)" ] @@ -166,7 +184,8 @@ " '40,000 unrelaxed configurations with BCC, FCC, and HCP lattices.',\n", " resync=True,\n", " verbose=True,\n", - ")" + ")\n", + "ds_id" ] }, { @@ -179,7 +198,7 @@ "client.apply_labels(\n", " dataset_id=ds_id,\n", " collection_name='configurations',\n", - " query={'_id': {'$in': all_co_ids}},\n", + " query={SHORT_ID_STRING_NAME: {'$in': all_co_ids}},\n", " labels='active_learning',\n", " verbose=True\n", ")" @@ -192,23 +211,13 @@ "metadata": {}, "outputs": [], "source": [ - "\n", + "# ds_id = 'DS_124291675899_000'\n", "dataset = client.get_dataset(ds_id, resync=True, verbose=True)['dataset']\n", "\n", "for k,v in dataset.aggregated_info.items():\n", " print(k,v)" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "c72faac1", - "metadata": {}, - "outputs": [], - "source": [ - "dataset.aggregated_info['property_fields']" - ] - }, { "cell_type": "code", "execution_count": null, @@ -244,7 +253,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.10" + "version": "3.8.11" } }, "nbformat": 4, diff --git a/colabfit/examples/InP_JPCA2020/InP_JPCA2020.ipynb b/colabfit/examples/InP_JPCA2020/InP_JPCA2020.ipynb index 95abc5b..983f559 100644 --- a/colabfit/examples/InP_JPCA2020/InP_JPCA2020.ipynb +++ b/colabfit/examples/InP_JPCA2020/InP_JPCA2020.ipynb @@ -2,20 +2,43 @@ "cells": [ { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "id": "684e98a0", "metadata": {}, "outputs": [], "source": [ + "from colabfit import SHORT_ID_STRING_NAME\n", + "\n", "from colabfit.tools.database import MongoDatabase, load_data\n", "from colabfit.tools.property_settings import PropertySettings\n", - "\n", - "client = MongoDatabase('colabfit_rebuild', nprocs=6)" + "from colabfit.tools.configuration import AtomicConfiguration" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 11, + "id": "5e83e1ff", + "metadata": {}, + "outputs": [], + "source": [ + "client = MongoDatabase('colabfit2', configuration_type=AtomicConfiguration, nprocs=1, drop_database=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "2ed6062d", + "metadata": {}, + "outputs": [], + "source": [ + "client.insert_property_definition('/home/jvita/scripts/colabfit/colabfit/examples/definitions/potential-energy.json')\n", + "client.insert_property_definition('/home/jvita/scripts/colabfit/colabfit/examples/definitions/atomic-forces.json')\n", + "client.insert_property_definition('/home/jvita/scripts/colabfit/colabfit/examples/definitions/cauchy-stress.json')" + ] + }, + { + "cell_type": "code", + "execution_count": 17, "id": "ad0b039e", "metadata": {}, "outputs": [], @@ -50,7 +73,7 @@ "\n", " atoms.info['stress'] = np.array(data['Dataset']['Data'][0]['Stress'])\n", " \n", - " atoms.info['per-atom'] = False\n", + "# atoms.info['per-atom'] = False\n", " # atoms.info['reference-energy'] = 3.48\n", "\n", " return [atoms]" @@ -58,7 +81,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 18, "id": "46662706", "metadata": {}, "outputs": [], @@ -66,7 +89,7 @@ "name = 'InP_JPCA2020'\n", "\n", "configurations = list(load_data(\n", - " file_path='/colabfit/data/FitSNAP/examples/InP_JPCA2020/JSON',\n", + " file_path='../../../data/FitSNAP/examples/InP_JPCA2020/JSON',\n", " file_format='folder',\n", " name_field='name',\n", " elements=['In', 'P'],\n", @@ -80,36 +103,82 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 19, "id": "95355da9", "metadata": {}, "outputs": [], "source": [ "property_map = {\n", - " 'energy-forces-stress': [{\n", - " # ColabFit name: {'field': ASE field name, 'units': str}\n", - " 'energy': {'field': 'energy', 'units': 'eV'},\n", - " 'forces': {'field': 'forces', 'units': 'eV/Ang'},\n", - " 'stress': {'field': 'virial', 'units': 'kilobar'},\n", - " 'per-atom': {'field': 'per-atom', 'units': None},\n", - " 'reference-energy': {'field': 'reference-energy', 'units': 'eV'},\n", + " 'potential-energy': [{\n", + " 'energy': {'field': 'energy', 'units': 'eV'},\n", + " 'per-atom': {'value': False, 'units': None},\n", + " 'reference-energy': {'value': 3.48, 'units': 'eV'},\n", " \n", " '_settings': {\n", - " '_method': 'VASP',\n", - " '_description': 'energies/forces/stresses',\n", - " '_files': None,\n", - " '_labels': ['PBE', 'LDA']\n", + " 'method': 'VASP',\n", + " 'description': 'static calculation',\n", + " 'files': None,\n", + " 'labels': ['PBE', 'LDA']\n", " }\n", - " }]\n", + " }],\n", + " \n", + " 'atomic-forces': [{\n", + " 'forces': {'field': 'forces', 'units': 'eV/Ang'},\n", + " \n", + " '_settings': {\n", + " 'method': 'VASP',\n", + " 'description': 'Static calculation',\n", + " 'files': None,\n", + " 'labels': ['PBE', 'LDA']\n", + " }\n", + " }],\n", + " \n", + " 'cauchy-stress': [{\n", + " 'stress': {'field': 'virial', 'units': 'GPa'},\n", + " \n", + " '_settings': {\n", + " 'method': 'VASP',\n", + " 'description': 'Static calculation',\n", + " 'files': None,\n", + " 'labels': ['PBE', 'LDA']\n", + " }\n", + " }],\n", "}" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 20, "id": "0376a16f", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Preparing to add configurations to Database: 100%|█████████████████████████████████| 1894/1894 [00:03<00:00, 614.03it/s]\n", + "/home/jvita/scripts/colabfit/colabfit/tools/database.py:1070: UserWarning: 92 duplicate configurations detected\n", + " warnings.warn(\n" + ] + }, + { + "ename": "BulkWriteError", + "evalue": "batch op errors occurred, full error: {'writeErrors': [{'index': 2, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119990615441_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119990615441_000\" }', 'op': SON([('q', {'short-id': 'PI_113817800308_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_417874568392_000'}, '$setOnInsert': {'short-id': 'PI_119990615441_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.000897, -0.000897, -0.000897], [-0.007275, 0.003522, 0.003522], [0.003522, -0.007275, 0.003522], [0.003522, 0.003522, -0.007275], [0.007611, 0.002301, -0.001991], [0.007611, -0.001991, 0.002301], [0.002301, 0.007611, -0.001991], [0.002301, -0.001991, 0.007611], [-0.001991, 0.007611, 0.002301], [-0.001991, 0.002301, 0.007611], [0.001403, 0.001403, -0.009776], [0.001403, -0.009776, 0.001403], [-0.009776, 0.001403, 0.001403], [-0.001385, -0.001385, -0.00637], [-0.001385, -0.00637, -0.001385], [-0.00637, -0.001385, -0.001385], [0.009539, 0.009539, 0.000641], [0.009539, 0.000641, 0.009539], [0.000641, 0.009539, 0.009539], [0.006476, -0.001998, -0.007026], [0.006476, -0.007026, -0.001998], [-0.001998, 0.006476, -0.007026], [-0.007026, 0.006476, -0.001998], [-0.001998, -0.007026, 0.006476], [-0.007026, -0.001998, 0.006476], [0.000491, -0.006793, -0.006793], [-0.006793, 0.000491, -0.006793], [-0.006793, -0.006793, 0.000491], [0.00272, 0.001936, 0.001936], [0.001936, 0.00272, 0.001936], [0.001936, 0.001936, 0.00272], [0.003015, -0.003408, -0.003408], [-0.001145, -0.001145, 0.001344], [-0.001145, 0.001344, -0.001145], [-0.003408, 0.003015, -0.003408], [-0.003408, -0.003408, 0.003015], [0.001344, -0.001145, -0.001145], [0.001167, -0.002368, -0.000842], [-0.002368, 0.001167, -0.000842], [0.001167, 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_135096280374_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_135096280374_000\" }', 'op': SON([('q', {'short-id': 'PI_752523655086_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_112748509382_000'}, '$setOnInsert': {'short-id': 'PI_135096280374_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.022078, 0.022078, 0.022078], [0.014354, -0.018167, -0.018167], [-0.018167, 0.014354, -0.018167], [-0.018167, -0.018167, 0.014354], [-0.005266, 0.001014, 0.005011], [-0.005266, 0.005011, 0.001014], [0.001014, -0.005266, 0.005011], [0.001014, 0.005011, -0.005266], [0.005011, -0.005266, 0.001014], [0.005011, 0.001014, -0.005266], [-0.002784, -0.002784, 0.009636], 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_815759037281_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_815759037281_000\" }', 'op': SON([('q', {'short-id': 'PI_136502144248_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_260620678466_000'}, '$setOnInsert': {'short-id': 'PI_815759037281_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 38, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_117235421721_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_117235421721_000\" }', 'op': SON([('q', {'short-id': 'PI_883249903690_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119785811514_000'}, '$setOnInsert': {'short-id': 'PI_117235421721_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 41, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_545769905773_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_545769905773_000\" }', 'op': SON([('q', {'short-id': 'PI_133756344322_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128577314212_000'}, '$setOnInsert': {'short-id': 'PI_545769905773_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 44, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_389735753088_000'}, 'errmsg': 'E11000 duplicate key error collection: 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('upsert', True), ('hint', 'short-id')])}, {'index': 86, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_714002592252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_714002592252_000\" }', 'op': SON([('q', {'short-id': 'PI_775380558345_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_952907079340_000'}, '$setOnInsert': {'short-id': 'PI_714002592252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 89, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_548068139474_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_548068139474_000\" }', 'op': SON([('q', {'short-id': 'PI_325142558884_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_932503708098_000'}, '$setOnInsert': {'short-id': 'PI_548068139474_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 92, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767649627992_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_767649627992_000\" }', 'op': SON([('q', {'short-id': 'PI_764439225552_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_341998407056_000'}, '$setOnInsert': {'short-id': 'PI_767649627992_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 95, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_123642707385_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_123642707385_000\" }', 'op': SON([('q', {'short-id': 'PI_450741824589_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_416469227551_000'}, '$setOnInsert': {'short-id': 'PI_123642707385_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 98, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_120314809728_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_120314809728_000\" }', 'op': SON([('q', {'short-id': 'PI_105817506768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_333654368919_000'}, '$setOnInsert': {'short-id': 'PI_120314809728_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 101, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_660783284353_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_660783284353_000\" }', 'op': SON([('q', {'short-id': 'PI_965825983370_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_111835140023_000'}, '$setOnInsert': {'short-id': 'PI_660783284353_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 104, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_130989252462_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_130989252462_000\" }', 'op': SON([('q', {'short-id': 'PI_359913877681_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100825892808_000'}, '$setOnInsert': {'short-id': 'PI_130989252462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 107, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_297718658505_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_297718658505_000\" }', 'op': SON([('q', {'short-id': 'PI_330676714434_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_105219754900_000'}, '$setOnInsert': {'short-id': 'PI_297718658505_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 110, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_583055486032_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_583055486032_000\" }', 'op': SON([('q', {'short-id': 'PI_320201828486_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': 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{'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_209389784511_000'}, '$setOnInsert': {'short-id': 'PI_109911649564_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 116, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_343356501696_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_343356501696_000\" }', 'op': SON([('q', {'short-id': 'PI_132951237670_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_345512269068_000'}, '$setOnInsert': {'short-id': 'PI_343356501696_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 119, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_872969968916_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_872969968916_000\" }', 'op': SON([('q', {'short-id': 'PI_414868541926_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_423932455549_000'}, 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'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 125, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_712959901518_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_712959901518_000\" }', 'op': SON([('q', {'short-id': 'PI_132411210962_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_242695634077_000'}, '$setOnInsert': {'short-id': 'PI_712959901518_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 137, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_522214688708_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_522214688708_000\" }', 'op': SON([('q', {'short-id': 'PI_119429951783_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_369954579225_000'}, '$setOnInsert': {'short-id': 'PI_522214688708_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 140, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_915277206513_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_915277206513_000\" }', 'op': SON([('q', {'short-id': 'PI_721797993620_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120661087951_000'}, '$setOnInsert': {'short-id': 'PI_915277206513_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 143, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_118043794410_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_118043794410_000\" }', 'op': SON([('q', {'short-id': 'PI_582610320985_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_955341530921_000'}, '$setOnInsert': {'short-id': 'PI_118043794410_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 146, 'code': 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'op': SON([('q', {'short-id': 'PI_567555561563_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100345360882_000'}, '$setOnInsert': {'short-id': 'PI_758872225048_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 212, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_960820544731_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_960820544731_000\" }', 'op': SON([('q', {'short-id': 'PI_106159409874_000'}), 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{'index': 248, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_906801135129_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_906801135129_000\" }', 'op': SON([('q', {'short-id': 'PI_415723574925_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_484642298929_000'}, '$setOnInsert': {'short-id': 'PI_906801135129_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 251, 'code': 11000, 'keyPattern': {'short-id': 1}, 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'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_560676556305_000\" }', 'op': SON([('q', {'short-id': 'PI_996438908880_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_783091316916_000'}, '$setOnInsert': {'short-id': 'PI_560676556305_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 257, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_239221318953_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_239221318953_000\" }', 'op': SON([('q', {'short-id': 'PI_907712699850_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_680945681799_000'}, '$setOnInsert': {'short-id': 'PI_239221318953_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 260, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_105487804861_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_105487804861_000\" }', 'op': SON([('q', {'short-id': 'PI_531443732996_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_124872707518_000'}, '$setOnInsert': {'short-id': 'PI_105487804861_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 263, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_428543624379_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_428543624379_000\" }', 'op': SON([('q', {'short-id': 'PI_616797031703_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103521542431_000'}, '$setOnInsert': {'short-id': 'PI_428543624379_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 266, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_115933055015_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115933055015_000\" }', 'op': SON([('q', {'short-id': 'PI_125194520233_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122555570766_000'}, '$setOnInsert': {'short-id': 'PI_115933055015_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 269, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_381543630195_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_381543630195_000\" }', 'op': SON([('q', {'short-id': 'PI_775209837732_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_111195117800_000'}, '$setOnInsert': {'short-id': 'PI_381543630195_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.018457], [0.0, 0.0, -0.018457], [-0.0, 0.0, 0.018457], [-0.0, 0.0, 0.018457]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 272, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_946229307462_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_946229307462_000\" }', 'op': SON([('q', {'short-id': 'PI_114408524220_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_133214129508_000'}, '$setOnInsert': {'short-id': 'PI_946229307462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 275, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_101286721791_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_101286721791_000\" }', 'op': SON([('q', {'short-id': 'PI_414220796087_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_106265535045_000'}, '$setOnInsert': {'short-id': 'PI_101286721791_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 278, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_183786078880_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_183786078880_000\" }', 'op': SON([('q', {'short-id': 'PI_421990886940_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_149472668343_000'}, '$setOnInsert': {'short-id': 'PI_183786078880_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 281, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_459517782129_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_459517782129_000\" }', 'op': SON([('q', {'short-id': 'PI_383128277431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_389145061523_000'}, '$setOnInsert': {'short-id': 'PI_459517782129_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 284, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_326560605778_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_326560605778_000\" }', 'op': SON([('q', {'short-id': 'PI_131756382872_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_254317281827_000'}, '$setOnInsert': {'short-id': 'PI_326560605778_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 287, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_227697486823_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_227697486823_000\" }', 'op': SON([('q', {'short-id': 'PI_256066526553_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_582008040394_000'}, '$setOnInsert': {'short-id': 'PI_227697486823_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 290, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_288419552885_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_288419552885_000\" }', 'op': SON([('q', {'short-id': 'PI_103443548570_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_106930097920_000'}, '$setOnInsert': {'short-id': 'PI_288419552885_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 293, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_757911084529_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_757911084529_000\" }', 'op': SON([('q', {'short-id': 'PI_109750442841_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_438715444422_000'}, '$setOnInsert': {'short-id': 'PI_757911084529_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 296, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_225559452043_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_225559452043_000\" }', 'op': SON([('q', {'short-id': 'PI_137172009024_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_775448005852_000'}, '$setOnInsert': {'short-id': 'PI_225559452043_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 299, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_956763958404_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_956763958404_000\" }', 'op': SON([('q', {'short-id': 'PI_438415085689_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_629635802876_000'}, '$setOnInsert': {'short-id': 'PI_956763958404_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 302, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_874856916417_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_874856916417_000\" }', 'op': SON([('q', {'short-id': 'PI_109608360513_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128912971734_000'}, '$setOnInsert': {'short-id': 'PI_874856916417_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 305, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_182043089177_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_182043089177_000\" }', 'op': SON([('q', {'short-id': 'PI_253688090931_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_485137872762_000'}, '$setOnInsert': {'short-id': 'PI_182043089177_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 308, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_589256332915_000'}, 'errmsg': 'E11000 duplicate key 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'op': SON([('q', {'short-id': 'PI_115027910000_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_109967396692_000'}, '$setOnInsert': {'short-id': 'PI_122598505781_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 317, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_941177759321_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_941177759321_000\" }', 'op': SON([('q', {'short-id': 'PI_985180626434_000'}), ('u', 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353, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127222222511_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127222222511_000\" }', 'op': SON([('q', {'short-id': 'PI_109737088771_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_520554864130_000'}, '$setOnInsert': {'short-id': 'PI_127222222511_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 356, 'code': 11000, 'keyPattern': {'short-id': 1}, 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('hint', 'short-id')])}, {'index': 401, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_471548369659_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_471548369659_000\" }', 'op': SON([('q', {'short-id': 'PI_991761485544_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_504234791750_000'}, '$setOnInsert': {'short-id': 'PI_471548369659_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.007548], [-0.0, 0.0, -0.007548], [0.0, 0.0, 0.007548], [-0.0, -0.0, 0.007548]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 404, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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SON([('q', {'short-id': 'PI_126313305042_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_731872056309_000'}, '$setOnInsert': {'short-id': 'PI_818835831313_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.003688], [-0.0, -0.0, -0.003688], [-0.0, 0.0, 0.003688], [0.0, 0.0, 0.003688]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 416, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_736602794940_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_736602794940_000\" }', 'op': SON([('q', {'short-id': 'PI_926083554101_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': 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{'index': 758, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124279082576_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_124279082576_000\" }', 'op': SON([('q', {'short-id': 'PI_240275522294_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_144854306424_000'}, '$setOnInsert': {'short-id': 'PI_124279082576_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 761, 'code': 11000, 'keyPattern': {'short-id': 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short-id: \"PI_592287577477_000\" }', 'op': SON([('q', {'short-id': 'PI_683033079633_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_404499076897_000'}, '$setOnInsert': {'short-id': 'PI_592287577477_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 773, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119024267406_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119024267406_000\" }', 'op': SON([('q', 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{'index': 809, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_129228686867_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_129228686867_000\" }', 'op': SON([('q', {'short-id': 'PI_107972062994_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123453442682_000'}, '$setOnInsert': {'short-id': 'PI_129228686867_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 812, 'code': 11000, 'keyPattern': {'short-id': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_234838034945_000\" }', 'op': SON([('q', {'short-id': 'PI_726315590271_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_906376750953_000'}, '$setOnInsert': {'short-id': 'PI_234838034945_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 821, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_554217337440_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { 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short-id dup key: { short-id: \"PI_647901911196_000\" }', 'op': SON([('q', {'short-id': 'PI_846464315889_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465302867926_000'}, '$setOnInsert': {'short-id': 'PI_647901911196_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2720, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_702746244301_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_702746244301_000\" }', 'op': SON([('q', {'short-id': 'PI_505262217993_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_720919907014_000'}, '$setOnInsert': {'short-id': 'PI_702746244301_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2723, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_510259973976_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_510259973976_000\" }', 'op': SON([('q', {'short-id': 'PI_111835601502_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_405918448301_000'}, '$setOnInsert': {'short-id': 'PI_510259973976_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2726, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_227552637531_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_227552637531_000\" }', 'op': SON([('q', {'short-id': 'PI_924928474639_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_173420973025_000'}, '$setOnInsert': {'short-id': 'PI_227552637531_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2729, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_727626240252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_727626240252_000\" }', 'op': SON([('q', {'short-id': 'PI_198623039128_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103221236208_000'}, '$setOnInsert': {'short-id': 'PI_727626240252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2732, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_110889935916_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_110889935916_000\" }', 'op': SON([('q', {'short-id': 'PI_944083550421_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_874840816549_000'}, '$setOnInsert': {'short-id': 'PI_110889935916_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2735, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124704177403_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_124704177403_000\" }', 'op': SON([('q', {'short-id': 'PI_586788675548_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_206817976499_000'}, '$setOnInsert': {'short-id': 'PI_124704177403_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2738, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_162037942902_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_162037942902_000\" }', 'op': SON([('q', {'short-id': 'PI_887661417639_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_127935635432_000'}, '$setOnInsert': {'short-id': 'PI_162037942902_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2741, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_410269692970_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_410269692970_000\" }', 'op': SON([('q', {'short-id': 'PI_901802586001_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119325612865_000'}, '$setOnInsert': {'short-id': 'PI_410269692970_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2744, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_884568077851_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_884568077851_000\" }', 'op': SON([('q', {'short-id': 'PI_121642800759_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_385065525679_000'}, '$setOnInsert': {'short-id': 'PI_884568077851_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2747, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_445805882200_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_445805882200_000\" }', 'op': SON([('q', {'short-id': 'PI_101794448134_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_115123847010_000'}, '$setOnInsert': {'short-id': 'PI_445805882200_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2750, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_405520248721_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_405520248721_000\" }', 'op': SON([('q', {'short-id': 'PI_391485509641_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_601064718265_000'}, '$setOnInsert': {'short-id': 'PI_405520248721_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2753, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_753286393252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_753286393252_000\" }', 'op': SON([('q', {'short-id': 'PI_672356345833_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_425892175108_000'}, '$setOnInsert': {'short-id': 'PI_753286393252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2756, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127636587190_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127636587190_000\" }', 'op': SON([('q', {'short-id': 'PI_933596102284_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_481457518915_000'}, '$setOnInsert': {'short-id': 'PI_127636587190_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2759, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_799722730300_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_799722730300_000\" }', 'op': SON([('q', {'short-id': 'PI_564995297431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_924318186402_000'}, '$setOnInsert': {'short-id': 'PI_799722730300_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2762, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127317912220_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127317912220_000\" }', 'op': SON([('q', {'short-id': 'PI_700125660355_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_672743236148_000'}, '$setOnInsert': {'short-id': 'PI_127317912220_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2765, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_628334479781_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_628334479781_000\" }', 'op': SON([('q', {'short-id': 'PI_433766472899_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100018631978_000'}, '$setOnInsert': {'short-id': 'PI_628334479781_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2768, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_556110753348_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_556110753348_000\" }', 'op': SON([('q', {'short-id': 'PI_110421096609_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_776564084362_000'}, '$setOnInsert': {'short-id': 'PI_556110753348_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2771, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_300581959192_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_300581959192_000\" }', 'op': SON([('q', {'short-id': 'PI_242333843145_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120635171643_000'}, '$setOnInsert': {'short-id': 'PI_300581959192_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, 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[-1.252857, 0.019715, -10.869013], [-1.252857, 0.019715, -10.869013], [-1.252857, 0.019715, -10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2783, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_421754621081_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_421754621081_000\" }', 'op': SON([('q', {'short-id': 'PI_988159744816_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122353390145_000'}, '$setOnInsert': {'short-id': 'PI_421754621081_000', 'type': 'atomic-forces', 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['PS_105502058082_000']}, 'relationships.configurations': 'CO_614029631555_000'}, '$setOnInsert': {'short-id': 'PI_130155348122_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2792, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_365130626579_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_365130626579_000\" }', 'op': SON([('q', {'short-id': 'PI_712752458824_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_953970258759_000'}, '$setOnInsert': {'short-id': 'PI_130341577224_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2798, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_103966756656_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_103966756656_000\" }', 'op': SON([('q', {'short-id': 'PI_992912618289_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_444596016222_000'}, '$setOnInsert': {'short-id': 'PI_103966756656_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2801, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_972043626235_000'}, 'errmsg': 'E11000 duplicate key error 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{'short-id': 'PI_115721260902_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115721260902_000\" }', 'op': SON([('q', {'short-id': 'PI_847977377797_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_701893683603_000'}, '$setOnInsert': {'short-id': 'PI_115721260902_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2807, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_979518064351_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_979518064351_000\" }', 'op': SON([('q', {'short-id': 'PI_778768909105_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_866622073316_000'}, '$setOnInsert': {'short-id': 'PI_979518064351_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2810, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_908588392109_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_908588392109_000\" }', 'op': SON([('q', {'short-id': 'PI_122534559563_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_619375633460_000'}, '$setOnInsert': {'short-id': 'PI_908588392109_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2813, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_133145498646_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_133145498646_000\" }', 'op': SON([('q', {'short-id': 'PI_101954967406_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_110473810929_000'}, '$setOnInsert': {'short-id': 'PI_133145498646_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [-5.405047, -0.008617, 11.314768], [-5.405047, -0.008617, 11.314768], 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SON([('q', {'short-id': 'PI_113510845790_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_379553379577_000'}, '$setOnInsert': {'short-id': 'PI_108477961851_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2840, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_192051442429_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_192051442429_000\" }', 'op': SON([('q', {'short-id': 'PI_995944004453_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_387431413509_000'}, '$setOnInsert': {'short-id': 'PI_192051442429_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2843, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_647193680806_000'}, 'errmsg': 'E11000 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SON([('q', {'short-id': 'PI_532343172410_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657553871345_000'}, '$setOnInsert': {'short-id': 'PI_132712505629_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2882, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_640804604821_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_920864720737_000'}, '$setOnInsert': {'short-id': 'PI_130354391420_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2921, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_969515433651_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_969515433651_000\" }', 'op': SON([('q', {'short-id': 'PI_331558449501_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_325899583651_000'}, '$setOnInsert': {'short-id': 'PI_969515433651_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2924, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_675514146496_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_675514146496_000\" }', 'op': SON([('q', {'short-id': 'PI_714721463293_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_677365607415_000'}, '$setOnInsert': {'short-id': 'PI_675514146496_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2927, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_143572068762_000'}, 'errmsg': 'E11000 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'keyValue': {'short-id': 'PI_119282839561_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119282839561_000\" }', 'op': SON([('q', {'short-id': 'PI_603300654076_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_537837267481_000'}, '$setOnInsert': {'short-id': 'PI_119282839561_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_645713106382_000'}, '$setOnInsert': {'short-id': 'PI_105743251007_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2963, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_305454856426_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: 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3014, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_181232012076_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_181232012076_000\" }', 'op': SON([('q', {'short-id': 'PI_122748925794_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_686112508756_000'}, '$setOnInsert': {'short-id': 'PI_181232012076_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_950038514164_000'}, '$setOnInsert': {'short-id': 'PI_116836664596_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3047, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_524774402011_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_524774402011_000\" }', 'op': SON([('q', {'short-id': 'PI_696979546749_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_726433673921_000'}, '$setOnInsert': {'short-id': 'PI_524774402011_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3050, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_278619996885_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_278619996885_000\" }', 'op': SON([('q', {'short-id': 'PI_313114947960_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_108511415450_000'}, '$setOnInsert': {'short-id': 'PI_278619996885_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3053, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_187144656375_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_187144656375_000\" }', 'op': SON([('q', {'short-id': 'PI_604127641426_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_121042510851_000'}, '$setOnInsert': {'short-id': 'PI_187144656375_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3059, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_322065239118_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_322065239118_000\" }', 'op': SON([('q', {'short-id': 'PI_102445863523_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_731741771359_000'}, '$setOnInsert': {'short-id': 'PI_322065239118_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622]], 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[-0.97283, -0.025132, 10.862546], [-0.97283, -0.025132, 10.862546]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3065, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_682309999158_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_682309999158_000\" }', 'op': SON([('q', {'short-id': 'PI_104060312514_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_646522803442_000'}, '$setOnInsert': {'short-id': 'PI_682309999158_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], 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[[2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3074, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_400284112195_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_400284112195_000\" }', 'op': SON([('q', {'short-id': 'PI_135715772005_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_738085673873_000'}, '$setOnInsert': {'short-id': 'PI_400284112195_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3077, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_407781115253_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_407781115253_000\" }', 'op': SON([('q', {'short-id': 'PI_575024080327_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103899436040_000'}, '$setOnInsert': {'short-id': 'PI_407781115253_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3080, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_633772015834_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_633772015834_000\" }', 'op': SON([('q', {'short-id': 'PI_431157056995_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_627800009495_000'}, '$setOnInsert': {'short-id': 'PI_633772015834_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3083, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_161355769741_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_161355769741_000\" }', 'op': SON([('q', {'short-id': 'PI_638815292768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_201177767598_000'}, '$setOnInsert': {'short-id': 'PI_197405960139_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3089, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_463356762510_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_463356762510_000\" }', 'op': SON([('q', {'short-id': 'PI_228946487507_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_460846516261_000'}, '$setOnInsert': {'short-id': 'PI_463356762510_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3092, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_135953431137_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_135953431137_000\" }', 'op': SON([('q', {'short-id': 'PI_489843306183_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_130943474948_000'}, '$setOnInsert': {'short-id': 'PI_135953431137_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3095, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_133977911516_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_133977911516_000\" }', 'op': SON([('q', {'short-id': 'PI_845901500625_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_514145110402_000'}, '$setOnInsert': {'short-id': 'PI_133977911516_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3098, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_333952270102_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_333952270102_000\" }', 'op': SON([('q', {'short-id': 'PI_861340296171_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_501095821707_000'}, '$setOnInsert': {'short-id': 'PI_333952270102_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', 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\"PI_527321597009_000\" }', 'op': SON([('q', {'short-id': 'PI_244662038251_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_601573266233_000'}, '$setOnInsert': {'short-id': 'PI_527321597009_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3134, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_126859880308_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_126859880308_000\" }', 'op': SON([('q', {'short-id': 'PI_608752615906_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_107010605151_000'}, '$setOnInsert': {'short-id': 'PI_126859880308_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3137, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_754227711935_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_754227711935_000\" }', 'op': SON([('q', {'short-id': 'PI_561302155678_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_990106855608_000'}, '$setOnInsert': {'short-id': 'PI_754227711935_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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{'index': 3182, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_370341968549_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_370341968549_000\" }', 'op': SON([('q', {'short-id': 'PI_663690563232_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_273594086602_000'}, '$setOnInsert': {'short-id': 'PI_370341968549_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100726495970_000'}, '$setOnInsert': {'short-id': 'PI_650642832462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3212, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_415852812143_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_415852812143_000\" }', 'op': SON([('q', {'short-id': 'PI_102075570929_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_875664197623_000'}, '$setOnInsert': {'short-id': 'PI_415852812143_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3215, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_233255170901_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'short-id': 1}, 'keyValue': {'short-id': 'PI_145295551829_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_145295551829_000\" }', 'op': SON([('q', {'short-id': 'PI_557744824431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_921985798363_000'}, '$setOnInsert': {'short-id': 'PI_145295551829_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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SON([('q', {'short-id': 'PI_101720904591_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_508206817001_000'}, '$setOnInsert': {'short-id': 'PI_113777049150_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3257, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_919484563007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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SON([('q', {'short-id': 'PI_657007111197_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_758267844694_000'}, '$setOnInsert': {'short-id': 'PI_129306376742_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3299, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_991677105357_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_991677105357_000\" }', 'op': SON([('q', {'short-id': 'PI_121856180314_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_664096038279_000'}, '$setOnInsert': {'short-id': 'PI_991677105357_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3302, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_503447395881_000'}, 'errmsg': 'E11000 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_932049615126_000'}, '$setOnInsert': {'short-id': 'PI_724608051335_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3380, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_120436191719_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_120436191719_000\" }', 'op': SON([('q', {'short-id': 'PI_117240164381_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_210791794047_000'}, '$setOnInsert': {'short-id': 'PI_120436191719_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3383, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_634906911324_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_634906911324_000\" }', 'op': SON([('q', {'short-id': 'PI_397976946575_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128540732969_000'}, '$setOnInsert': {'short-id': 'PI_634906911324_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3386, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_122484426513_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_122484426513_000\" }', 'op': SON([('q', {'short-id': 'PI_690935624622_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_106873084440_000'}, '$setOnInsert': {'short-id': 'PI_122484426513_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3389, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_913349182030_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_913349182030_000\" }', 'op': SON([('q', {'short-id': 'PI_129282101491_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_475950932459_000'}, '$setOnInsert': {'short-id': 'PI_913349182030_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3392, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_512018260895_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_512018260895_000\" }', 'op': SON([('q', {'short-id': 'PI_165209061696_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_152307247910_000'}, '$setOnInsert': {'short-id': 'PI_512018260895_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3395, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_889408853541_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_889408853541_000\" }', 'op': SON([('q', {'short-id': 'PI_181823123982_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465732967451_000'}, '$setOnInsert': {'short-id': 'PI_889408853541_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3398, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_445722982718_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_445722982718_000\" }', 'op': SON([('q', {'short-id': 'PI_117744284288_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_109619303162_000'}, '$setOnInsert': {'short-id': 'PI_445722982718_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3401, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_151794828479_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_151794828479_000\" }', 'op': SON([('q', {'short-id': 'PI_884597505298_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_532217701845_000'}, '$setOnInsert': {'short-id': 'PI_151794828479_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3404, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_347774546970_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_347774546970_000\" }', 'op': SON([('q', {'short-id': 'PI_109636838846_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120335408221_000'}, '$setOnInsert': {'short-id': 'PI_347774546970_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3407, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_481120549598_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_481120549598_000\" }', 'op': SON([('q', {'short-id': 'PI_240047117577_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_833473515649_000'}, '$setOnInsert': {'short-id': 'PI_481120549598_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3410, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_210235341586_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_210235341586_000\" }', 'op': SON([('q', {'short-id': 'PI_367661990206_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_629222953544_000'}, '$setOnInsert': {'short-id': 'PI_210235341586_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3413, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_984936597650_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_984936597650_000\" }', 'op': SON([('q', {'short-id': 'PI_936134981302_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_229356409148_000'}, '$setOnInsert': {'short-id': 'PI_984936597650_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3416, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_856302673231_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_856302673231_000\" }', 'op': SON([('q', {'short-id': 'PI_177836015186_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_451161989858_000'}, '$setOnInsert': {'short-id': 'PI_856302673231_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3419, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128375079551_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128375079551_000\" }', 'op': SON([('q', {'short-id': 'PI_673869701075_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_935707270870_000'}, '$setOnInsert': {'short-id': 'PI_128375079551_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3422, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_681160234393_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_681160234393_000\" }', 'op': SON([('q', {'short-id': 'PI_132335063959_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125269526949_000'}, '$setOnInsert': {'short-id': 'PI_681160234393_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3425, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125011416241_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125011416241_000\" }', 'op': SON([('q', {'short-id': 'PI_211577521032_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_113269812006_000'}, '$setOnInsert': {'short-id': 'PI_125011416241_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3428, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113481523586_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113481523586_000\" }', 'op': SON([('q', {'short-id': 'PI_890450951867_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_331394047481_000'}, '$setOnInsert': {'short-id': 'PI_113481523586_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3431, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767413996813_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_767413996813_000\" }', 'op': SON([('q', {'short-id': 'PI_112141272325_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_729060027611_000'}, '$setOnInsert': {'short-id': 'PI_767413996813_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3434, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_542404162714_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_542404162714_000\" }', 'op': SON([('q', {'short-id': 'PI_469341910315_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_239754181997_000'}, '$setOnInsert': {'short-id': 'PI_542404162714_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3437, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_479709081425_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_479709081425_000\" }', 'op': SON([('q', {'short-id': 'PI_128728546145_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_654538960262_000'}, '$setOnInsert': {'short-id': 'PI_479709081425_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, 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'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_319922907341_000'}, '$setOnInsert': {'short-id': 'PI_112563136991_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3461, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_116813199847_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_116813199847_000\" }', 'op': SON([('q', {'short-id': 'PI_161442498634_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_114630998122_000'}, '$setOnInsert': {'short-id': 'PI_116813199847_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3464, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128154511165_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128154511165_000\" }', 'op': SON([('q', {'short-id': 'PI_132127024089_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_133533731204_000'}, '$setOnInsert': {'short-id': 'PI_128154511165_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3467, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_311276663771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_311276663771_000\" }', 'op': SON([('q', {'short-id': 'PI_110655904884_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_930566901652_000'}, '$setOnInsert': {'short-id': 'PI_311276663771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3470, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_106102022818_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_106102022818_000\" }', 'op': SON([('q', {'short-id': 'PI_990491312723_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_585125050346_000'}, '$setOnInsert': {'short-id': 'PI_106102022818_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3473, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125017992877_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125017992877_000\" }', 'op': SON([('q', {'short-id': 'PI_511569426880_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_732775506035_000'}, '$setOnInsert': {'short-id': 'PI_125017992877_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3476, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_107002369775_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_107002369775_000\" }', 'op': SON([('q', {'short-id': 'PI_387216546466_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_397625424899_000'}, '$setOnInsert': {'short-id': 'PI_107002369775_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'source-value': [[1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3494, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_160014821927_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_160014821927_000\" }', 'op': SON([('q', {'short-id': 'PI_127578254278_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_127161351529_000'}, '$setOnInsert': {'short-id': 'PI_160014821927_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3497, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_207668863024_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_207668863024_000\" }', 'op': SON([('q', {'short-id': 'PI_642526001254_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_107838664939_000'}, '$setOnInsert': {'short-id': 'PI_207668863024_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3500, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_175396421141_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_175396421141_000\" }', 'op': SON([('q', {'short-id': 'PI_107836756974_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_252697578419_000'}, '$setOnInsert': {'short-id': 'PI_175396421141_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3503, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_999245341831_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_999245341831_000\" }', 'op': SON([('q', {'short-id': 'PI_356466022663_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_604554041743_000'}, '$setOnInsert': {'short-id': 'PI_999245341831_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3506, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_783152236893_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_783152236893_000\" }', 'op': SON([('q', {'short-id': 'PI_879440934468_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_761010661129_000'}, '$setOnInsert': {'short-id': 'PI_783152236893_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3509, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_485064624007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_485064624007_000\" }', 'op': SON([('q', {'short-id': 'PI_853839432185_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_102008706520_000'}, '$setOnInsert': {'short-id': 'PI_485064624007_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3512, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_248354570747_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_248354570747_000\" }', 'op': SON([('q', {'short-id': 'PI_656634124113_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_762867025743_000'}, '$setOnInsert': {'short-id': 'PI_248354570747_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3515, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_870882754787_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_870882754787_000\" }', 'op': SON([('q', {'short-id': 'PI_464058090028_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657754333008_000'}, '$setOnInsert': {'short-id': 'PI_870882754787_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3518, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_386302057330_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_386302057330_000\" }', 'op': SON([('q', {'short-id': 'PI_107965380541_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_184654822631_000'}, '$setOnInsert': {'short-id': 'PI_386302057330_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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'PI_106523618271_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3539, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_762772197773_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_762772197773_000\" }', 'op': SON([('q', {'short-id': 'PI_126636322002_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_191675655383_000'}, '$setOnInsert': {'short-id': 'PI_194948930379_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3545, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128954464427_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128954464427_000\" }', 'op': SON([('q', {'short-id': 'PI_753469215856_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_561753639313_000'}, '$setOnInsert': {'short-id': 'PI_128954464427_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3548, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_748071988360_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_748071988360_000\" }', 'op': SON([('q', {'short-id': 'PI_257392402939_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_321362434181_000'}, '$setOnInsert': {'short-id': 'PI_748071988360_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3551, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128326943961_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128326943961_000\" }', 'op': SON([('q', {'short-id': 'PI_125568998202_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_126673241175_000'}, '$setOnInsert': {'short-id': 'PI_128326943961_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3554, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_483391045594_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_483391045594_000\" }', 'op': SON([('q', {'short-id': 'PI_538412335916_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123177420347_000'}, '$setOnInsert': {'short-id': 'PI_483391045594_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3557, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_734613290926_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_734613290926_000\" }', 'op': SON([('q', {'short-id': 'PI_322592013511_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_936217589978_000'}, '$setOnInsert': {'short-id': 'PI_734613290926_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_736364638361_000'}, '$setOnInsert': {'short-id': 'PI_128547347636_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3590, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_674068216140_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_674068216140_000\" }', 'op': SON([('q', {'short-id': 'PI_110546567059_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125982958742_000'}, '$setOnInsert': {'short-id': 'PI_674068216140_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3593, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_560599323796_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'short-id': 1}, 'keyValue': {'short-id': 'PI_766260695146_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_766260695146_000\" }', 'op': SON([('q', {'short-id': 'PI_949744846108_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128668436258_000'}, '$setOnInsert': {'short-id': 'PI_766260695146_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3602, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_746816393791_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_746816393791_000\" }', 'op': SON([('q', {'short-id': 'PI_827545332359_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_519296317988_000'}, '$setOnInsert': {'short-id': 'PI_746816393791_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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short-id: \"PI_113423373668_000\" }', 'op': SON([('q', {'short-id': 'PI_275829382619_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_118938640763_000'}, '$setOnInsert': {'short-id': 'PI_113423373668_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3638, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_243367349145_000'}, 'errmsg': 'E11000 duplicate key error 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{'index': 3644, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104314456820_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_104314456820_000\" }', 'op': SON([('q', {'short-id': 'PI_522046028274_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_768235201286_000'}, '$setOnInsert': {'short-id': 'PI_104314456820_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_670172029259_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_670172029259_000\" }', 'op': SON([('q', {'short-id': 'PI_196273442576_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_892234162367_000'}, '$setOnInsert': {'short-id': 'PI_670172029259_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5477, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_107851516326_000\" }', 'op': SON([('q', {'short-id': 'PI_110856781698_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_955517142352_000'}, '$setOnInsert': {'short-id': 'PI_107851516326_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5486, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_935640310395_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_935640310395_000\" }', 'op': SON([('q', {'short-id': 'PI_871803912226_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_738819251051_000'}, '$setOnInsert': {'short-id': 'PI_935640310395_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5489, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113307839455_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113307839455_000\" }', 'op': SON([('q', 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('upsert', True), ('hint', 'short-id')])}, {'index': 5579, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307298985273_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307298985273_000\" }', 'op': SON([('q', {'short-id': 'PI_106044677068_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119398901485_000'}, '$setOnInsert': {'short-id': 'PI_307298985273_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5582, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307495953740_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307495953740_000\" }', 'op': SON([('q', {'short-id': 'PI_117932068104_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_608935916900_000'}, '$setOnInsert': {'short-id': 'PI_307495953740_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5585, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_903627910771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_903627910771_000\" }', 'op': SON([('q', {'short-id': 'PI_135166682566_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123953411542_000'}, '$setOnInsert': {'short-id': 'PI_903627910771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5588, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104975250984_000'}, 'errmsg': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_110148086509_000\" }', 'op': SON([('q', {'short-id': 'PI_492921735498_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_511236316760_000'}, '$setOnInsert': {'short-id': 'PI_110148086509_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5594, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_121683861097_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_121683861097_000\" }', 'op': SON([('q', {'short-id': 'PI_649943572358_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_396379288739_000'}, '$setOnInsert': {'short-id': 'PI_121683861097_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5597, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_666413150867_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_666413150867_000\" }', 'op': SON([('q', 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'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5618, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_263348470566_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_263348470566_000\" }', 'op': SON([('q', {'short-id': 'PI_659855579128_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_850058625729_000'}, '$setOnInsert': {'short-id': 'PI_263348470566_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_925630510262_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_925630510262_000\" }', 'op': SON([('q', {'short-id': 'PI_210482785768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_907340618444_000'}, '$setOnInsert': {'short-id': 'PI_925630510262_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5642, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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\"/home/jvita/scripts/colabfit/colabfit/tools/database.py\", line 1074, in _insert_data\n res = coll_properties.bulk_write(property_docs, ordered=False)\n File \"/home/jvita/Programs/miniconda2/envs/py38/lib/python3.8/site-packages/pymongo/collection.py\", line 440, in bulk_write\n bulk_api_result = blk.execute(write_concern, session)\n File \"/home/jvita/Programs/miniconda2/envs/py38/lib/python3.8/site-packages/pymongo/bulk.py\", line 448, in execute\n return self.execute_command(generator, write_concern, session)\n File \"/home/jvita/Programs/miniconda2/envs/py38/lib/python3.8/site-packages/pymongo/bulk.py\", line 348, in execute_command\n _raise_bulk_write_error(full_result)\n File \"/home/jvita/Programs/miniconda2/envs/py38/lib/python3.8/site-packages/pymongo/bulk.py\", line 133, in _raise_bulk_write_error\n raise BulkWriteError(full_result)\npymongo.errors.BulkWriteError: batch op errors occurred, full error: {'writeErrors': [{'index': 2, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119990615441_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119990615441_000\" }', 'op': SON([('q', {'short-id': 'PI_113817800308_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_417874568392_000'}, '$setOnInsert': {'short-id': 'PI_119990615441_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.000897, -0.000897, -0.000897], [-0.007275, 0.003522, 0.003522], [0.003522, -0.007275, 0.003522], [0.003522, 0.003522, -0.007275], [0.007611, 0.002301, -0.001991], [0.007611, -0.001991, 0.002301], [0.002301, 0.007611, -0.001991], [0.002301, -0.001991, 0.007611], [-0.001991, 0.007611, 0.002301], [-0.001991, 0.002301, 0.007611], [0.001403, 0.001403, -0.009776], [0.001403, -0.009776, 0.001403], 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error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_545769905773_000\" }', 'op': SON([('q', {'short-id': 'PI_133756344322_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128577314212_000'}, '$setOnInsert': {'short-id': 'PI_545769905773_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 44, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_389735753088_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_389735753088_000\" }', 'op': SON([('q', {'short-id': 'PI_445951964149_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_546320048896_000'}, '$setOnInsert': {'short-id': 'PI_389735753088_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 47, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_265172941026_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_265172941026_000\" }', 'op': SON([('q', {'short-id': 'PI_762406258327_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_946569603478_000'}, '$setOnInsert': {'short-id': 'PI_265172941026_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 50, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_751940136633_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_751940136633_000\" }', 'op': SON([('q', {'short-id': 'PI_716823549752_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_400591681098_000'}, '$setOnInsert': {'short-id': 'PI_751940136633_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 53, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_822597953105_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_822597953105_000\" }', 'op': SON([('q', {'short-id': 'PI_753632451478_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_791051413134_000'}, '$setOnInsert': {'short-id': 'PI_822597953105_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 56, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_779543607708_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_779543607708_000\" }', 'op': SON([('q', {'short-id': 'PI_486050056398_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 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{'index': 758, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124279082576_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_124279082576_000\" }', 'op': SON([('q', {'short-id': 'PI_240275522294_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_144854306424_000'}, '$setOnInsert': {'short-id': 'PI_124279082576_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 761, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_372669092615_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_372669092615_000\" }', 'op': SON([('q', {'short-id': 'PI_275174452752_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_567965688985_000'}, '$setOnInsert': {'short-id': 'PI_372669092615_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 764, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_651238578854_000'}, 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_269034390552_000\" }', 'op': SON([('q', {'short-id': 'PI_664084640602_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100723736094_000'}, '$setOnInsert': {'short-id': 'PI_269034390552_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 770, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_592287577477_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { 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{'index': 809, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_129228686867_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_129228686867_000\" }', 'op': SON([('q', {'short-id': 'PI_107972062994_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123453442682_000'}, '$setOnInsert': {'short-id': 'PI_129228686867_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 812, 'code': 11000, 'keyPattern': {'short-id': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_234838034945_000\" }', 'op': SON([('q', {'short-id': 'PI_726315590271_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_906376750953_000'}, '$setOnInsert': {'short-id': 'PI_234838034945_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 821, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_554217337440_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { 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short-id dup key: { short-id: \"PI_647901911196_000\" }', 'op': SON([('q', {'short-id': 'PI_846464315889_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465302867926_000'}, '$setOnInsert': {'short-id': 'PI_647901911196_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2720, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_702746244301_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_702746244301_000\" }', 'op': SON([('q', {'short-id': 'PI_505262217993_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_720919907014_000'}, '$setOnInsert': {'short-id': 'PI_702746244301_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2723, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_510259973976_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_510259973976_000\" }', 'op': SON([('q', {'short-id': 'PI_111835601502_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_405918448301_000'}, '$setOnInsert': {'short-id': 'PI_510259973976_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2726, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_227552637531_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_227552637531_000\" }', 'op': SON([('q', {'short-id': 'PI_924928474639_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_173420973025_000'}, '$setOnInsert': {'short-id': 'PI_227552637531_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [1.173157, 0.030333, -10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894], [-1.173157, -0.030333, 10.877894]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2729, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_727626240252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_727626240252_000\" }', 'op': SON([('q', {'short-id': 'PI_198623039128_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103221236208_000'}, '$setOnInsert': {'short-id': 'PI_727626240252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [4.369402, 0.015909, -11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383], [-4.369402, -0.015909, 11.156383]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2732, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_110889935916_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_110889935916_000\" }', 'op': SON([('q', {'short-id': 'PI_944083550421_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_874840816549_000'}, '$setOnInsert': {'short-id': 'PI_110889935916_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [-1.672971, 0.026884, -10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826], [1.672971, -0.026884, 10.895826]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2735, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124704177403_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_124704177403_000\" }', 'op': SON([('q', {'short-id': 'PI_586788675548_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_206817976499_000'}, '$setOnInsert': {'short-id': 'PI_124704177403_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [-2.034672, 0.023829, -10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844], [2.034672, -0.023829, 10.914844]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2738, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_162037942902_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_162037942902_000\" }', 'op': SON([('q', {'short-id': 'PI_887661417639_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_127935635432_000'}, '$setOnInsert': {'short-id': 'PI_162037942902_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [0.291795, 0.029107, -10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226], [-0.291795, -0.029107, 10.855226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2741, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_410269692970_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_410269692970_000\" }', 'op': SON([('q', {'short-id': 'PI_901802586001_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119325612865_000'}, '$setOnInsert': {'short-id': 'PI_410269692970_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [2.556771, 0.004476, -10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316], [-2.556771, -0.004476, 10.950316]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2744, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_884568077851_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_884568077851_000\" }', 'op': SON([('q', {'short-id': 'PI_121642800759_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_385065525679_000'}, '$setOnInsert': {'short-id': 'PI_884568077851_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2747, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_445805882200_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_445805882200_000\" }', 'op': SON([('q', {'short-id': 'PI_101794448134_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_115123847010_000'}, '$setOnInsert': {'short-id': 'PI_445805882200_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [3.635942, 0.010228, -11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544], [-3.635942, -0.010228, 11.061544]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2750, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_405520248721_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_405520248721_000\" }', 'op': SON([('q', {'short-id': 'PI_391485509641_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_601064718265_000'}, '$setOnInsert': {'short-id': 'PI_405520248721_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2753, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_753286393252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_753286393252_000\" }', 'op': SON([('q', {'short-id': 'PI_672356345833_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_425892175108_000'}, '$setOnInsert': {'short-id': 'PI_753286393252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2756, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127636587190_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127636587190_000\" }', 'op': SON([('q', {'short-id': 'PI_933596102284_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_481457518915_000'}, '$setOnInsert': {'short-id': 'PI_127636587190_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2759, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_799722730300_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_799722730300_000\" }', 'op': SON([('q', {'short-id': 'PI_564995297431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_924318186402_000'}, '$setOnInsert': {'short-id': 'PI_799722730300_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2762, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127317912220_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127317912220_000\" }', 'op': SON([('q', {'short-id': 'PI_700125660355_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_672743236148_000'}, '$setOnInsert': {'short-id': 'PI_127317912220_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2765, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_628334479781_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_628334479781_000\" }', 'op': SON([('q', {'short-id': 'PI_433766472899_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100018631978_000'}, '$setOnInsert': {'short-id': 'PI_628334479781_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2768, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_556110753348_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_556110753348_000\" }', 'op': SON([('q', {'short-id': 'PI_110421096609_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_776564084362_000'}, '$setOnInsert': {'short-id': 'PI_556110753348_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2771, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_300581959192_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_300581959192_000\" }', 'op': SON([('q', {'short-id': 'PI_242333843145_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120635171643_000'}, '$setOnInsert': {'short-id': 'PI_300581959192_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [5.435191, 0.008513, -11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, -0.008513, 11.319774], [-5.435191, 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[-1.252857, 0.019715, -10.869013], [-1.252857, 0.019715, -10.869013], [-1.252857, 0.019715, -10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013], [1.252857, -0.019715, 10.869013]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2783, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_421754621081_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_421754621081_000\" }', 'op': SON([('q', {'short-id': 'PI_988159744816_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122353390145_000'}, '$setOnInsert': {'short-id': 'PI_421754621081_000', 'type': 'atomic-forces', 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['PS_105502058082_000']}, 'relationships.configurations': 'CO_614029631555_000'}, '$setOnInsert': {'short-id': 'PI_130155348122_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [2.663856, 0.021617, -10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299], [-2.663856, -0.021617, 10.962299]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2792, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_365130626579_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_365130626579_000\" }', 'op': SON([('q', {'short-id': 'PI_712752458824_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_953970258759_000'}, '$setOnInsert': {'short-id': 'PI_130341577224_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [-6.001878, 0.053691, -11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793], [6.001878, -0.053691, 11.427793]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2798, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_103966756656_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_103966756656_000\" }', 'op': SON([('q', {'short-id': 'PI_992912618289_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_444596016222_000'}, '$setOnInsert': {'short-id': 'PI_103966756656_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2801, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_972043626235_000'}, 'errmsg': 'E11000 duplicate key error 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{'short-id': 'PI_115721260902_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115721260902_000\" }', 'op': SON([('q', {'short-id': 'PI_847977377797_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_701893683603_000'}, '$setOnInsert': {'short-id': 'PI_115721260902_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [4.700984, 0.009916, -11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415], [-4.700984, -0.009916, 11.20415]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2807, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_979518064351_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_979518064351_000\" }', 'op': SON([('q', {'short-id': 'PI_778768909105_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_866622073316_000'}, '$setOnInsert': {'short-id': 'PI_979518064351_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2810, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_908588392109_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_908588392109_000\" }', 'op': SON([('q', {'short-id': 'PI_122534559563_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_619375633460_000'}, '$setOnInsert': {'short-id': 'PI_908588392109_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [-3.318057, 0.042202, -11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658], [3.318057, -0.042202, 11.045658]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2813, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_133145498646_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_133145498646_000\" }', 'op': SON([('q', {'short-id': 'PI_101954967406_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_110473810929_000'}, '$setOnInsert': {'short-id': 'PI_133145498646_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [5.405047, 0.008617, -11.314768], [-5.405047, -0.008617, 11.314768], [-5.405047, -0.008617, 11.314768], 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SON([('q', {'short-id': 'PI_113510845790_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_379553379577_000'}, '$setOnInsert': {'short-id': 'PI_108477961851_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [3.412711, 0.001148, -11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612], [-3.412711, -0.001148, 11.035612]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2840, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_192051442429_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_192051442429_000\" }', 'op': SON([('q', {'short-id': 'PI_995944004453_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_387431413509_000'}, '$setOnInsert': {'short-id': 'PI_192051442429_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [0.31239, 0.015251, -10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201], [-0.31239, -0.015251, 10.84201]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2843, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_647193680806_000'}, 'errmsg': 'E11000 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SON([('q', {'short-id': 'PI_532343172410_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657553871345_000'}, '$setOnInsert': {'short-id': 'PI_132712505629_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2882, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_640804604821_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_920864720737_000'}, '$setOnInsert': {'short-id': 'PI_130354391420_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2921, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_969515433651_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_969515433651_000\" }', 'op': SON([('q', {'short-id': 'PI_331558449501_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_325899583651_000'}, '$setOnInsert': {'short-id': 'PI_969515433651_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2924, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_675514146496_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_675514146496_000\" }', 'op': SON([('q', {'short-id': 'PI_714721463293_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_677365607415_000'}, '$setOnInsert': {'short-id': 'PI_675514146496_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2927, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_143572068762_000'}, 'errmsg': 'E11000 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'keyValue': {'short-id': 'PI_119282839561_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119282839561_000\" }', 'op': SON([('q', {'short-id': 'PI_603300654076_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_537837267481_000'}, '$setOnInsert': {'short-id': 'PI_119282839561_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_645713106382_000'}, '$setOnInsert': {'short-id': 'PI_105743251007_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [-2.426237, 0.038755, -10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604], [2.426237, -0.038755, 10.962604]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2963, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_305454856426_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: 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3014, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_181232012076_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_181232012076_000\" }', 'op': SON([('q', {'short-id': 'PI_122748925794_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_686112508756_000'}, '$setOnInsert': {'short-id': 'PI_181232012076_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_950038514164_000'}, '$setOnInsert': {'short-id': 'PI_116836664596_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [0.220557, 0.038136, -10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343], [-0.220557, -0.038136, 10.872343]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3047, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_524774402011_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_524774402011_000\" }', 'op': SON([('q', {'short-id': 'PI_696979546749_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_726433673921_000'}, '$setOnInsert': {'short-id': 'PI_524774402011_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [-0.506597, 0.01145, -10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373], [0.506597, -0.01145, 10.84373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3050, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_278619996885_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_278619996885_000\" }', 'op': SON([('q', {'short-id': 'PI_313114947960_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_108511415450_000'}, '$setOnInsert': {'short-id': 'PI_278619996885_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [-3.085069, 0.032503, -11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463], [3.085069, -0.032503, 11.011463]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3053, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_187144656375_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_187144656375_000\" }', 'op': SON([('q', {'short-id': 'PI_604127641426_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_121042510851_000'}, '$setOnInsert': {'short-id': 'PI_187144656375_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [-1.388918, 0.024623, -10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714], [1.388918, -0.024623, 10.878714]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3059, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_322065239118_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_322065239118_000\" }', 'op': SON([('q', {'short-id': 'PI_102445863523_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_731741771359_000'}, '$setOnInsert': {'short-id': 'PI_322065239118_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [-5.001702, 0.053334, -11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622], [5.001702, -0.053334, 11.266622]], 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[-0.97283, -0.025132, 10.862546], [-0.97283, -0.025132, 10.862546]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3065, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_682309999158_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_682309999158_000\" }', 'op': SON([('q', {'short-id': 'PI_104060312514_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_646522803442_000'}, '$setOnInsert': {'short-id': 'PI_682309999158_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], [-1.078643, 0.024742, -10.866065], 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[[2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [2.071795, 0.008558, -10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399], [-2.071795, -0.008558, 10.912399]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3074, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_400284112195_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_400284112195_000\" }', 'op': SON([('q', {'short-id': 'PI_135715772005_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_738085673873_000'}, '$setOnInsert': {'short-id': 'PI_400284112195_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [0.391989, 0.034221, -10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631], [-0.391989, -0.034221, 10.866631]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3077, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_407781115253_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_407781115253_000\" }', 'op': SON([('q', {'short-id': 'PI_575024080327_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103899436040_000'}, '$setOnInsert': {'short-id': 'PI_407781115253_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [2.29175, 0.02731, -10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892], [-2.29175, -0.02731, 10.935892]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3080, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_633772015834_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_633772015834_000\" }', 'op': SON([('q', {'short-id': 'PI_431157056995_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_627800009495_000'}, '$setOnInsert': {'short-id': 'PI_633772015834_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [4.977505, 0.00816, -11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197], [-4.977505, -0.00816, 11.246197]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3083, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_161355769741_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_161355769741_000\" }', 'op': SON([('q', {'short-id': 'PI_638815292768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': 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('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_201177767598_000'}, '$setOnInsert': {'short-id': 'PI_197405960139_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [-1.274604, 0.035987, -10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843], [1.274604, -0.035987, 10.892843]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3089, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_463356762510_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_463356762510_000\" }', 'op': SON([('q', {'short-id': 'PI_228946487507_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_460846516261_000'}, '$setOnInsert': {'short-id': 'PI_463356762510_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [1.88835, 0.005151, -10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804], [-1.88835, -0.005151, 10.899804]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3092, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_135953431137_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_135953431137_000\" }', 'op': SON([('q', {'short-id': 'PI_489843306183_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_130943474948_000'}, '$setOnInsert': {'short-id': 'PI_135953431137_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [0.860754, 0.029492, -10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271], [-0.860754, -0.029492, 10.866271]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3095, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_133977911516_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_133977911516_000\" }', 'op': SON([('q', {'short-id': 'PI_845901500625_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_514145110402_000'}, '$setOnInsert': {'short-id': 'PI_133977911516_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [0.983923, 0.020907, -10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933], [-0.983923, -0.020907, 10.85933]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3098, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_333952270102_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_333952270102_000\" }', 'op': SON([('q', {'short-id': 'PI_861340296171_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_501095821707_000'}, '$setOnInsert': {'short-id': 'PI_333952270102_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [2.069436, 0.028288, -10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228], [-2.069436, -0.028288, 10.921228]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', 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\"PI_527321597009_000\" }', 'op': SON([('q', {'short-id': 'PI_244662038251_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_601573266233_000'}, '$setOnInsert': {'short-id': 'PI_527321597009_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [1.03236, 0.030615, -10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563], [-1.03236, -0.030615, 10.873563]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3134, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_126859880308_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_126859880308_000\" }', 'op': SON([('q', {'short-id': 'PI_608752615906_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_107010605151_000'}, '$setOnInsert': {'short-id': 'PI_126859880308_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [-0.596948, 0.031177, -10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937], [0.596948, -0.031177, 10.863937]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3137, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_754227711935_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_754227711935_000\" }', 'op': SON([('q', {'short-id': 'PI_561302155678_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_990106855608_000'}, '$setOnInsert': {'short-id': 'PI_754227711935_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [-0.120697, 0.022204, -10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271], [0.120697, -0.022204, 10.844271]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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{'index': 3182, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_370341968549_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_370341968549_000\" }', 'op': SON([('q', {'short-id': 'PI_663690563232_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_273594086602_000'}, '$setOnInsert': {'short-id': 'PI_370341968549_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100726495970_000'}, '$setOnInsert': {'short-id': 'PI_650642832462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3212, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_415852812143_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_415852812143_000\" }', 'op': SON([('q', {'short-id': 'PI_102075570929_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_875664197623_000'}, '$setOnInsert': {'short-id': 'PI_415852812143_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3215, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_233255170901_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'short-id': 1}, 'keyValue': {'short-id': 'PI_145295551829_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_145295551829_000\" }', 'op': SON([('q', {'short-id': 'PI_557744824431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_921985798363_000'}, '$setOnInsert': {'short-id': 'PI_145295551829_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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SON([('q', {'short-id': 'PI_101720904591_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_508206817001_000'}, '$setOnInsert': {'short-id': 'PI_113777049150_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3257, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_919484563007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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SON([('q', {'short-id': 'PI_657007111197_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_758267844694_000'}, '$setOnInsert': {'short-id': 'PI_129306376742_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3299, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_991677105357_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_991677105357_000\" }', 'op': SON([('q', {'short-id': 'PI_121856180314_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_664096038279_000'}, '$setOnInsert': {'short-id': 'PI_991677105357_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3302, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_503447395881_000'}, 'errmsg': 'E11000 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_932049615126_000'}, '$setOnInsert': {'short-id': 'PI_724608051335_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [-3.404863, 0.02893, -11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106], [3.404863, -0.02893, 11.04106]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3380, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_120436191719_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_120436191719_000\" }', 'op': SON([('q', {'short-id': 'PI_117240164381_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_210791794047_000'}, '$setOnInsert': {'short-id': 'PI_120436191719_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [1.462396, 0.029734, -10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865], [-1.462396, -0.029734, 10.888865]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3383, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_634906911324_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_634906911324_000\" }', 'op': SON([('q', {'short-id': 'PI_397976946575_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128540732969_000'}, '$setOnInsert': {'short-id': 'PI_634906911324_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3386, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_122484426513_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_122484426513_000\" }', 'op': SON([('q', {'short-id': 'PI_690935624622_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_106873084440_000'}, '$setOnInsert': {'short-id': 'PI_122484426513_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [2.402946, 0.004478, -10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388], [-2.402946, -0.004478, 10.937388]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3389, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_913349182030_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_913349182030_000\" }', 'op': SON([('q', {'short-id': 'PI_129282101491_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_475950932459_000'}, '$setOnInsert': {'short-id': 'PI_913349182030_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [-3.713428, 0.047266, -11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394], [3.713428, -0.047266, 11.093394]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3392, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_512018260895_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_512018260895_000\" }', 'op': SON([('q', {'short-id': 'PI_165209061696_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_152307247910_000'}, '$setOnInsert': {'short-id': 'PI_512018260895_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [-1.966631, 0.04, -10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533], [1.966631, -0.04, 10.933533]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3395, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_889408853541_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_889408853541_000\" }', 'op': SON([('q', {'short-id': 'PI_181823123982_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465732967451_000'}, '$setOnInsert': {'short-id': 'PI_889408853541_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [5.331046, 0.004968, -11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845], [-5.331046, -0.004968, 11.302845]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3398, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_445722982718_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_445722982718_000\" }', 'op': SON([('q', {'short-id': 'PI_117744284288_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_109619303162_000'}, '$setOnInsert': {'short-id': 'PI_445722982718_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [4.185585, 0.008393, -11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248], [-4.185585, -0.008393, 11.131248]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3401, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_151794828479_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_151794828479_000\" }', 'op': SON([('q', {'short-id': 'PI_884597505298_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_532217701845_000'}, '$setOnInsert': {'short-id': 'PI_151794828479_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [-2.067674, 0.026488, -10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724], [2.067674, -0.026488, 10.919724]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3404, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_347774546970_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_347774546970_000\" }', 'op': SON([('q', {'short-id': 'PI_109636838846_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120335408221_000'}, '$setOnInsert': {'short-id': 'PI_347774546970_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [3.380392, 0.011938, -11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179], [-3.380392, -0.011938, 11.032179]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3407, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_481120549598_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_481120549598_000\" }', 'op': SON([('q', {'short-id': 'PI_240047117577_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_833473515649_000'}, '$setOnInsert': {'short-id': 'PI_481120549598_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [4.082167, 0.012371, -11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469], [-4.082167, -0.012371, 11.117469]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3410, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_210235341586_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_210235341586_000\" }', 'op': SON([('q', {'short-id': 'PI_367661990206_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_629222953544_000'}, '$setOnInsert': {'short-id': 'PI_210235341586_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [-4.300857, 0.048169, -11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289], [4.300857, -0.048169, 11.165289]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3413, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_984936597650_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_984936597650_000\" }', 'op': SON([('q', {'short-id': 'PI_936134981302_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_229356409148_000'}, '$setOnInsert': {'short-id': 'PI_984936597650_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [2.642859, 0.025186, -10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364], [-2.642859, -0.025186, 10.962364]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3416, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_856302673231_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_856302673231_000\" }', 'op': SON([('q', {'short-id': 'PI_177836015186_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_451161989858_000'}, '$setOnInsert': {'short-id': 'PI_856302673231_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [-0.434961, 0.038195, -10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759], [0.434961, -0.038195, 10.874759]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3419, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128375079551_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128375079551_000\" }', 'op': SON([('q', {'short-id': 'PI_673869701075_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_935707270870_000'}, '$setOnInsert': {'short-id': 'PI_128375079551_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3422, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_681160234393_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_681160234393_000\" }', 'op': SON([('q', {'short-id': 'PI_132335063959_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125269526949_000'}, '$setOnInsert': {'short-id': 'PI_681160234393_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3425, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125011416241_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125011416241_000\" }', 'op': SON([('q', {'short-id': 'PI_211577521032_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_113269812006_000'}, '$setOnInsert': {'short-id': 'PI_125011416241_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3428, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113481523586_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113481523586_000\" }', 'op': SON([('q', {'short-id': 'PI_890450951867_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_331394047481_000'}, '$setOnInsert': {'short-id': 'PI_113481523586_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3431, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767413996813_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_767413996813_000\" }', 'op': SON([('q', {'short-id': 'PI_112141272325_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_729060027611_000'}, '$setOnInsert': {'short-id': 'PI_767413996813_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3434, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_542404162714_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_542404162714_000\" }', 'op': SON([('q', {'short-id': 'PI_469341910315_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_239754181997_000'}, '$setOnInsert': {'short-id': 'PI_542404162714_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [3.81587, 0.012426, -11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471], [-3.81587, -0.012426, 11.083471]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3437, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_479709081425_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_479709081425_000\" }', 'op': SON([('q', {'short-id': 'PI_128728546145_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_654538960262_000'}, '$setOnInsert': {'short-id': 'PI_479709081425_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [1.652248, 0.013336, -10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, -0.013336, 10.886466], [-1.652248, 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'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_319922907341_000'}, '$setOnInsert': {'short-id': 'PI_112563136991_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [-3.05532, 0.030218, -11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606], [3.05532, -0.030218, 11.00606]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3461, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_116813199847_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_116813199847_000\" }', 'op': SON([('q', {'short-id': 'PI_161442498634_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_114630998122_000'}, '$setOnInsert': {'short-id': 'PI_116813199847_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [0.490193, 0.027375, -10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353], [-0.490193, -0.027375, 10.854353]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3464, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128154511165_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128154511165_000\" }', 'op': SON([('q', {'short-id': 'PI_132127024089_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_133533731204_000'}, '$setOnInsert': {'short-id': 'PI_128154511165_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3467, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_311276663771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_311276663771_000\" }', 'op': SON([('q', {'short-id': 'PI_110655904884_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_930566901652_000'}, '$setOnInsert': {'short-id': 'PI_311276663771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3470, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_106102022818_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_106102022818_000\" }', 'op': SON([('q', {'short-id': 'PI_990491312723_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_585125050346_000'}, '$setOnInsert': {'short-id': 'PI_106102022818_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3473, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125017992877_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125017992877_000\" }', 'op': SON([('q', {'short-id': 'PI_511569426880_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_732775506035_000'}, '$setOnInsert': {'short-id': 'PI_125017992877_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3476, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_107002369775_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_107002369775_000\" }', 'op': SON([('q', {'short-id': 'PI_387216546466_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_397625424899_000'}, '$setOnInsert': {'short-id': 'PI_107002369775_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [1.220285, 0.006795, -10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183], [-1.220285, -0.006795, 10.864183]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'source-value': [[1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [1.608545, 0.00495, -10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025], [-1.608545, -0.00495, 10.883025]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3494, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_160014821927_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_160014821927_000\" }', 'op': SON([('q', {'short-id': 'PI_127578254278_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_127161351529_000'}, '$setOnInsert': {'short-id': 'PI_160014821927_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [1.327202, 0.019655, -10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041], [-1.327202, -0.019655, 10.872041]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3497, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_207668863024_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_207668863024_000\" }', 'op': SON([('q', {'short-id': 'PI_642526001254_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_107838664939_000'}, '$setOnInsert': {'short-id': 'PI_207668863024_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [-0.787629, 0.013261, -10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429], [0.787629, -0.013261, 10.850429]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3500, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_175396421141_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_175396421141_000\" }', 'op': SON([('q', {'short-id': 'PI_107836756974_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_252697578419_000'}, '$setOnInsert': {'short-id': 'PI_175396421141_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3503, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_999245341831_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_999245341831_000\" }', 'op': SON([('q', {'short-id': 'PI_356466022663_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_604554041743_000'}, '$setOnInsert': {'short-id': 'PI_999245341831_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3506, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_783152236893_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_783152236893_000\" }', 'op': SON([('q', {'short-id': 'PI_879440934468_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_761010661129_000'}, '$setOnInsert': {'short-id': 'PI_783152236893_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3509, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_485064624007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_485064624007_000\" }', 'op': SON([('q', {'short-id': 'PI_853839432185_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_102008706520_000'}, '$setOnInsert': {'short-id': 'PI_485064624007_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3512, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_248354570747_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_248354570747_000\" }', 'op': SON([('q', {'short-id': 'PI_656634124113_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_762867025743_000'}, '$setOnInsert': {'short-id': 'PI_248354570747_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3515, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_870882754787_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_870882754787_000\" }', 'op': SON([('q', {'short-id': 'PI_464058090028_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657754333008_000'}, '$setOnInsert': {'short-id': 'PI_870882754787_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3518, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_386302057330_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_386302057330_000\" }', 'op': SON([('q', {'short-id': 'PI_107965380541_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_184654822631_000'}, '$setOnInsert': {'short-id': 'PI_386302057330_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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'PI_106523618271_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3539, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_762772197773_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_762772197773_000\" }', 'op': SON([('q', {'short-id': 'PI_126636322002_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_191675655383_000'}, '$setOnInsert': {'short-id': 'PI_194948930379_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3545, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128954464427_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128954464427_000\" }', 'op': SON([('q', {'short-id': 'PI_753469215856_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_561753639313_000'}, '$setOnInsert': {'short-id': 'PI_128954464427_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3548, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_748071988360_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_748071988360_000\" }', 'op': SON([('q', {'short-id': 'PI_257392402939_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_321362434181_000'}, '$setOnInsert': {'short-id': 'PI_748071988360_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3551, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128326943961_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128326943961_000\" }', 'op': SON([('q', {'short-id': 'PI_125568998202_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_126673241175_000'}, '$setOnInsert': {'short-id': 'PI_128326943961_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3554, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_483391045594_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_483391045594_000\" }', 'op': SON([('q', {'short-id': 'PI_538412335916_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123177420347_000'}, '$setOnInsert': {'short-id': 'PI_483391045594_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3557, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_734613290926_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_734613290926_000\" }', 'op': SON([('q', {'short-id': 'PI_322592013511_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_936217589978_000'}, '$setOnInsert': {'short-id': 'PI_734613290926_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_736364638361_000'}, '$setOnInsert': {'short-id': 'PI_128547347636_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3590, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_674068216140_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_674068216140_000\" }', 'op': SON([('q', {'short-id': 'PI_110546567059_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125982958742_000'}, '$setOnInsert': {'short-id': 'PI_674068216140_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3593, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_560599323796_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'short-id': 1}, 'keyValue': {'short-id': 'PI_766260695146_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_766260695146_000\" }', 'op': SON([('q', {'short-id': 'PI_949744846108_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128668436258_000'}, '$setOnInsert': {'short-id': 'PI_766260695146_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3602, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_746816393791_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_746816393791_000\" }', 'op': SON([('q', {'short-id': 'PI_827545332359_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_519296317988_000'}, '$setOnInsert': {'short-id': 'PI_746816393791_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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short-id: \"PI_113423373668_000\" }', 'op': SON([('q', {'short-id': 'PI_275829382619_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_118938640763_000'}, '$setOnInsert': {'short-id': 'PI_113423373668_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3638, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_243367349145_000'}, 'errmsg': 'E11000 duplicate key error 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{'index': 3644, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104314456820_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_104314456820_000\" }', 'op': SON([('q', {'short-id': 'PI_522046028274_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_768235201286_000'}, '$setOnInsert': {'short-id': 'PI_104314456820_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_670172029259_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_670172029259_000\" }', 'op': SON([('q', {'short-id': 'PI_196273442576_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_892234162367_000'}, '$setOnInsert': {'short-id': 'PI_670172029259_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5477, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_107851516326_000\" }', 'op': SON([('q', {'short-id': 'PI_110856781698_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_955517142352_000'}, '$setOnInsert': {'short-id': 'PI_107851516326_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5486, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_935640310395_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_935640310395_000\" }', 'op': SON([('q', {'short-id': 'PI_871803912226_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_738819251051_000'}, '$setOnInsert': {'short-id': 'PI_935640310395_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5489, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113307839455_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113307839455_000\" }', 'op': SON([('q', 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('upsert', True), ('hint', 'short-id')])}, {'index': 5579, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307298985273_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307298985273_000\" }', 'op': SON([('q', {'short-id': 'PI_106044677068_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119398901485_000'}, '$setOnInsert': {'short-id': 'PI_307298985273_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5582, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307495953740_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307495953740_000\" }', 'op': SON([('q', {'short-id': 'PI_117932068104_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_608935916900_000'}, '$setOnInsert': {'short-id': 'PI_307495953740_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5585, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_903627910771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_903627910771_000\" }', 'op': SON([('q', {'short-id': 'PI_135166682566_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123953411542_000'}, '$setOnInsert': {'short-id': 'PI_903627910771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5588, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104975250984_000'}, 'errmsg': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_110148086509_000\" }', 'op': SON([('q', {'short-id': 'PI_492921735498_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_511236316760_000'}, '$setOnInsert': {'short-id': 'PI_110148086509_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5594, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_121683861097_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_121683861097_000\" }', 'op': SON([('q', {'short-id': 'PI_649943572358_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_396379288739_000'}, '$setOnInsert': {'short-id': 'PI_121683861097_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5597, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_666413150867_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_666413150867_000\" }', 'op': SON([('q', 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'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5618, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_263348470566_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_263348470566_000\" }', 'op': SON([('q', {'short-id': 'PI_659855579128_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_850058625729_000'}, '$setOnInsert': {'short-id': 'PI_263348470566_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_925630510262_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_925630510262_000\" }', 'op': SON([('q', {'short-id': 'PI_210482785768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_907340618444_000'}, '$setOnInsert': {'short-id': 'PI_925630510262_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5642, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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ObjectId('629e6a70059cdfec36c1745a')}, {'index': 5482, '_id': ObjectId('629e6a70059cdfec36c1745b')}, {'index': 5484, '_id': ObjectId('629e6a70059cdfec36c1745d')}, {'index': 5485, '_id': ObjectId('629e6a70059cdfec36c1745e')}, {'index': 5487, '_id': ObjectId('629e6a70059cdfec36c17460')}, {'index': 5488, '_id': ObjectId('629e6a70059cdfec36c17461')}, {'index': 5490, '_id': ObjectId('629e6a70059cdfec36c17463')}, {'index': 5491, '_id': ObjectId('629e6a70059cdfec36c17464')}, {'index': 5493, '_id': ObjectId('629e6a70059cdfec36c17466')}, {'index': 5494, '_id': ObjectId('629e6a70059cdfec36c17467')}, {'index': 5496, '_id': ObjectId('629e6a70059cdfec36c17469')}, {'index': 5497, '_id': ObjectId('629e6a70059cdfec36c1746a')}, {'index': 5499, '_id': ObjectId('629e6a70059cdfec36c1746c')}, {'index': 5500, '_id': ObjectId('629e6a70059cdfec36c1746d')}, {'index': 5502, '_id': ObjectId('629e6a70059cdfec36c1746f')}, {'index': 5503, '_id': ObjectId('629e6a70059cdfec36c17470')}, {'index': 5505, '_id': ObjectId('629e6a70059cdfec36c17472')}, {'index': 5506, '_id': ObjectId('629e6a70059cdfec36c17473')}, {'index': 5508, '_id': ObjectId('629e6a70059cdfec36c17475')}, {'index': 5509, '_id': ObjectId('629e6a70059cdfec36c17476')}, {'index': 5511, '_id': ObjectId('629e6a70059cdfec36c17478')}, {'index': 5512, '_id': ObjectId('629e6a70059cdfec36c17479')}, {'index': 5514, '_id': ObjectId('629e6a70059cdfec36c1747b')}, {'index': 5515, '_id': ObjectId('629e6a70059cdfec36c1747c')}, {'index': 5517, '_id': ObjectId('629e6a70059cdfec36c1747e')}, {'index': 5518, '_id': ObjectId('629e6a70059cdfec36c1747f')}, {'index': 5520, '_id': ObjectId('629e6a70059cdfec36c17481')}, {'index': 5521, '_id': ObjectId('629e6a70059cdfec36c17482')}, {'index': 5523, '_id': ObjectId('629e6a70059cdfec36c17484')}, {'index': 5524, '_id': ObjectId('629e6a70059cdfec36c17485')}, {'index': 5526, '_id': ObjectId('629e6a70059cdfec36c17487')}, {'index': 5527, '_id': ObjectId('629e6a70059cdfec36c17488')}, {'index': 5529, '_id': ObjectId('629e6a70059cdfec36c1748a')}, {'index': 5530, '_id': ObjectId('629e6a70059cdfec36c1748b')}, {'index': 5532, '_id': ObjectId('629e6a70059cdfec36c1748d')}, {'index': 5533, '_id': ObjectId('629e6a70059cdfec36c1748e')}, {'index': 5535, '_id': ObjectId('629e6a70059cdfec36c17490')}, {'index': 5536, '_id': ObjectId('629e6a70059cdfec36c17491')}, {'index': 5538, '_id': ObjectId('629e6a70059cdfec36c17493')}, {'index': 5539, '_id': ObjectId('629e6a70059cdfec36c17494')}, {'index': 5541, '_id': ObjectId('629e6a70059cdfec36c17496')}, {'index': 5542, '_id': ObjectId('629e6a70059cdfec36c17497')}, {'index': 5544, '_id': ObjectId('629e6a70059cdfec36c17499')}, {'index': 5545, '_id': ObjectId('629e6a70059cdfec36c1749a')}, {'index': 5547, '_id': ObjectId('629e6a70059cdfec36c1749c')}, {'index': 5548, '_id': ObjectId('629e6a70059cdfec36c1749d')}, {'index': 5550, '_id': ObjectId('629e6a70059cdfec36c1749f')}, {'index': 5551, '_id': ObjectId('629e6a70059cdfec36c174a0')}, {'index': 5553, '_id': ObjectId('629e6a70059cdfec36c174a2')}, {'index': 5554, '_id': ObjectId('629e6a70059cdfec36c174a3')}, {'index': 5556, '_id': ObjectId('629e6a70059cdfec36c174a5')}, {'index': 5557, '_id': ObjectId('629e6a70059cdfec36c174a6')}, {'index': 5559, '_id': ObjectId('629e6a70059cdfec36c174a8')}, {'index': 5560, '_id': ObjectId('629e6a70059cdfec36c174a9')}, {'index': 5562, '_id': ObjectId('629e6a70059cdfec36c174ab')}, {'index': 5563, '_id': ObjectId('629e6a70059cdfec36c174ac')}, {'index': 5565, '_id': ObjectId('629e6a70059cdfec36c174ae')}, {'index': 5566, '_id': ObjectId('629e6a70059cdfec36c174af')}, {'index': 5568, '_id': ObjectId('629e6a70059cdfec36c174b1')}, {'index': 5569, '_id': ObjectId('629e6a70059cdfec36c174b2')}, {'index': 5571, '_id': ObjectId('629e6a70059cdfec36c174b4')}, {'index': 5572, '_id': ObjectId('629e6a70059cdfec36c174b5')}, {'index': 5574, '_id': ObjectId('629e6a70059cdfec36c174b7')}, {'index': 5575, '_id': ObjectId('629e6a70059cdfec36c174b8')}, {'index': 5577, '_id': ObjectId('629e6a70059cdfec36c174ba')}, {'index': 5578, '_id': ObjectId('629e6a70059cdfec36c174bb')}, {'index': 5580, '_id': ObjectId('629e6a70059cdfec36c174bd')}, {'index': 5581, '_id': ObjectId('629e6a70059cdfec36c174be')}, {'index': 5583, '_id': ObjectId('629e6a70059cdfec36c174c0')}, {'index': 5584, '_id': ObjectId('629e6a70059cdfec36c174c1')}, {'index': 5586, '_id': ObjectId('629e6a70059cdfec36c174c3')}, {'index': 5587, '_id': ObjectId('629e6a70059cdfec36c174c4')}, {'index': 5589, '_id': ObjectId('629e6a70059cdfec36c174c6')}, {'index': 5590, '_id': ObjectId('629e6a70059cdfec36c174c7')}, {'index': 5592, '_id': ObjectId('629e6a70059cdfec36c174c9')}, {'index': 5593, '_id': ObjectId('629e6a70059cdfec36c174ca')}, {'index': 5595, '_id': ObjectId('629e6a70059cdfec36c174cc')}, {'index': 5596, '_id': ObjectId('629e6a70059cdfec36c174cd')}, {'index': 5598, '_id': ObjectId('629e6a70059cdfec36c174cf')}, {'index': 5599, '_id': ObjectId('629e6a70059cdfec36c174d0')}, {'index': 5601, '_id': ObjectId('629e6a70059cdfec36c174d2')}, {'index': 5602, '_id': ObjectId('629e6a70059cdfec36c174d3')}, {'index': 5604, '_id': ObjectId('629e6a70059cdfec36c174d5')}, {'index': 5605, '_id': ObjectId('629e6a70059cdfec36c174d6')}, {'index': 5607, '_id': ObjectId('629e6a70059cdfec36c174d8')}, {'index': 5608, '_id': ObjectId('629e6a70059cdfec36c174d9')}, {'index': 5610, '_id': ObjectId('629e6a70059cdfec36c174db')}, {'index': 5611, '_id': ObjectId('629e6a70059cdfec36c174dc')}, {'index': 5613, '_id': ObjectId('629e6a70059cdfec36c174de')}, {'index': 5614, '_id': ObjectId('629e6a70059cdfec36c174df')}, {'index': 5616, '_id': ObjectId('629e6a70059cdfec36c174e1')}, {'index': 5617, '_id': ObjectId('629e6a70059cdfec36c174e2')}, {'index': 5619, '_id': ObjectId('629e6a70059cdfec36c174e4')}, {'index': 5620, '_id': ObjectId('629e6a70059cdfec36c174e5')}, {'index': 5622, '_id': ObjectId('629e6a70059cdfec36c174e7')}, {'index': 5623, '_id': ObjectId('629e6a70059cdfec36c174e8')}, {'index': 5625, '_id': ObjectId('629e6a70059cdfec36c174ea')}, {'index': 5626, '_id': ObjectId('629e6a70059cdfec36c174eb')}, {'index': 5628, '_id': ObjectId('629e6a70059cdfec36c174ed')}, {'index': 5629, '_id': ObjectId('629e6a70059cdfec36c174ee')}, {'index': 5631, '_id': ObjectId('629e6a70059cdfec36c174f0')}, {'index': 5632, '_id': ObjectId('629e6a70059cdfec36c174f1')}, {'index': 5634, '_id': ObjectId('629e6a70059cdfec36c174f3')}, {'index': 5635, '_id': ObjectId('629e6a70059cdfec36c174f4')}, {'index': 5637, '_id': ObjectId('629e6a70059cdfec36c174f6')}, {'index': 5638, '_id': ObjectId('629e6a70059cdfec36c174f7')}, {'index': 5640, '_id': ObjectId('629e6a70059cdfec36c174f9')}, {'index': 5641, '_id': ObjectId('629e6a70059cdfec36c174fa')}, {'index': 5643, '_id': ObjectId('629e6a70059cdfec36c174fc')}, {'index': 5644, '_id': ObjectId('629e6a70059cdfec36c174fd')}, {'index': 5646, '_id': ObjectId('629e6a70059cdfec36c174ff')}, {'index': 5647, '_id': ObjectId('629e6a70059cdfec36c17500')}, {'index': 5649, '_id': ObjectId('629e6a70059cdfec36c17502')}, {'index': 5650, '_id': ObjectId('629e6a70059cdfec36c17503')}, {'index': 5652, '_id': ObjectId('629e6a70059cdfec36c17505')}, {'index': 5653, '_id': ObjectId('629e6a70059cdfec36c17506')}, {'index': 5655, '_id': ObjectId('629e6a70059cdfec36c17508')}, {'index': 5656, '_id': ObjectId('629e6a70059cdfec36c17509')}, {'index': 5658, '_id': ObjectId('629e6a70059cdfec36c1750b')}, {'index': 5659, '_id': ObjectId('629e6a70059cdfec36c1750c')}, {'index': 5661, '_id': ObjectId('629e6a70059cdfec36c1750e')}, {'index': 5662, '_id': ObjectId('629e6a70059cdfec36c1750f')}, {'index': 5664, '_id': ObjectId('629e6a70059cdfec36c17511')}, {'index': 5665, '_id': ObjectId('629e6a70059cdfec36c17512')}, {'index': 5667, '_id': ObjectId('629e6a70059cdfec36c17514')}, {'index': 5668, '_id': ObjectId('629e6a70059cdfec36c17515')}, {'index': 5670, '_id': ObjectId('629e6a70059cdfec36c17517')}, {'index': 5671, '_id': ObjectId('629e6a70059cdfec36c17518')}, {'index': 5673, '_id': ObjectId('629e6a70059cdfec36c1751a')}, {'index': 5674, '_id': ObjectId('629e6a70059cdfec36c1751b')}, {'index': 5676, '_id': ObjectId('629e6a70059cdfec36c1751d')}, {'index': 5677, '_id': ObjectId('629e6a70059cdfec36c1751e')}, {'index': 5679, '_id': ObjectId('629e6a70059cdfec36c17520')}, {'index': 5680, '_id': ObjectId('629e6a70059cdfec36c17521')}]}\n\"\"\"", + "\nThe above exception was the direct cause of the following exception:\n", + "\u001b[0;31mBulkWriteError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m/tmp/ipykernel_30882/3813801932.py\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m ids = list(client.insert_data(\n\u001b[0m\u001b[1;32m 2\u001b[0m \u001b[0mconfigurations\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3\u001b[0m \u001b[0mproperty_map\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mproperty_map\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 4\u001b[0m \u001b[0mgenerator\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mFalse\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 5\u001b[0m \u001b[0mverbose\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/scripts/colabfit/colabfit/tools/database.py\u001b[0m in \u001b[0;36minsert_data\u001b[0;34m(self, configurations, property_map, transform, generator, verbose)\u001b[0m\n\u001b[1;32m 464\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 465\u001b[0m return list(itertools.chain.from_iterable(\n\u001b[0;32m--> 466\u001b[0;31m \u001b[0mpool\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mpfunc\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0msplit_configs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 467\u001b[0m ))\n\u001b[1;32m 468\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/Programs/miniconda2/envs/py38/lib/python3.8/multiprocessing/pool.py\u001b[0m in \u001b[0;36mmap\u001b[0;34m(self, func, iterable, chunksize)\u001b[0m\n\u001b[1;32m 362\u001b[0m \u001b[0;32min\u001b[0m \u001b[0ma\u001b[0m \u001b[0mlist\u001b[0m \u001b[0mthat\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mreturned\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 363\u001b[0m '''\n\u001b[0;32m--> 364\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_map_async\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfunc\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0miterable\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmapstar\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mchunksize\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 365\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 366\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0mstarmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfunc\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0miterable\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mchunksize\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mNone\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/Programs/miniconda2/envs/py38/lib/python3.8/multiprocessing/pool.py\u001b[0m in \u001b[0;36mget\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 769\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_value\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 770\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 771\u001b[0;31m \u001b[0;32mraise\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_value\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 772\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 773\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0m_set\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mi\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mobj\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mBulkWriteError\u001b[0m: batch op errors occurred, full error: {'writeErrors': [{'index': 2, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119990615441_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119990615441_000\" }', 'op': SON([('q', {'short-id': 'PI_113817800308_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_417874568392_000'}, '$setOnInsert': {'short-id': 'PI_119990615441_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.000897, -0.000897, -0.000897], [-0.007275, 0.003522, 0.003522], [0.003522, -0.007275, 0.003522], [0.003522, 0.003522, -0.007275], [0.007611, 0.002301, -0.001991], [0.007611, -0.001991, 0.002301], [0.002301, 0.007611, -0.001991], [0.002301, -0.001991, 0.007611], [-0.001991, 0.007611, 0.002301], [-0.001991, 0.002301, 0.007611], [0.001403, 0.001403, -0.009776], [0.001403, -0.009776, 0.001403], [-0.009776, 0.001403, 0.001403], [-0.001385, -0.001385, 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-0.000976, -0.003201], [-0.000215, -0.003201, -0.000976], [-0.000574, -1.4e-05, 0.00191], [-1.4e-05, 0.00191, -0.000574], [-0.000574, 0.00191, -1.4e-05], [4.8e-05, -0.000618, 0.0018], [0.00191, -1.4e-05, -0.000574], [4.8e-05, 0.0018, -0.000618], [0.00191, -0.000574, -1.4e-05], [-0.000618, 4.8e-05, 0.0018], [0.0018, 4.8e-05, -0.000618], [-0.000618, 0.0018, 4.8e-05], [0.0018, -0.000618, 4.8e-05], [0.000103, 0.000103, 0.001253], [0.000103, 0.001253, 0.000103], [0.001253, 0.000103, 0.000103], [0.000251, 0.000251, -0.000508], [0.000251, -0.000508, 0.000251], [-0.000508, 0.000251, 0.000251], [-0.000427, -0.000427, 0.000106], [-0.000427, 0.000106, -0.000427], [0.000106, -0.000427, -0.000427]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_135096280374_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_135096280374_000\" }', 'op': SON([('q', {'short-id': 'PI_752523655086_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_112748509382_000'}, '$setOnInsert': {'short-id': 'PI_135096280374_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.022078, 0.022078, 0.022078], [0.014354, -0.018167, -0.018167], [-0.018167, 0.014354, -0.018167], [-0.018167, -0.018167, 0.014354], [-0.005266, 0.001014, 0.005011], [-0.005266, 0.005011, 0.001014], [0.001014, -0.005266, 0.005011], [0.001014, 0.005011, -0.005266], [0.005011, -0.005266, 0.001014], [0.005011, 0.001014, -0.005266], [-0.002784, -0.002784, 0.009636], [-0.002784, 0.009636, -0.002784], [0.009636, -0.002784, -0.002784], [-0.001779, -0.001779, 0.004425], [-0.001779, 0.004425, -0.001779], 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{'short-id': 'PI_445951964149_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_546320048896_000'}, '$setOnInsert': {'short-id': 'PI_389735753088_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 47, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_265172941026_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_265172941026_000\" }', 'op': SON([('q', {'short-id': 'PI_762406258327_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_946569603478_000'}, '$setOnInsert': {'short-id': 'PI_265172941026_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 50, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_751940136633_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_751940136633_000\" }', 'op': SON([('q', {'short-id': 'PI_716823549752_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': 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{'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_791051413134_000'}, '$setOnInsert': {'short-id': 'PI_822597953105_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 56, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_779543607708_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_779543607708_000\" }', 'op': SON([('q', {'short-id': 'PI_486050056398_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 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('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 80, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_642960545190_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_642960545190_000\" }', 'op': SON([('q', {'short-id': 'PI_914403589002_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_622307298895_000'}, '$setOnInsert': {'short-id': 'PI_642960545190_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 83, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_590662616641_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_590662616641_000\" }', 'op': SON([('q', {'short-id': 'PI_117732634512_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_130839910658_000'}, '$setOnInsert': {'short-id': 'PI_590662616641_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 86, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_714002592252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_714002592252_000\" }', 'op': SON([('q', {'short-id': 'PI_775380558345_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_952907079340_000'}, '$setOnInsert': {'short-id': 'PI_714002592252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 89, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_548068139474_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_548068139474_000\" }', 'op': SON([('q', {'short-id': 'PI_325142558884_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_932503708098_000'}, '$setOnInsert': {'short-id': 'PI_548068139474_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 92, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767649627992_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_767649627992_000\" }', 'op': SON([('q', {'short-id': 'PI_764439225552_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_341998407056_000'}, '$setOnInsert': {'short-id': 'PI_767649627992_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 95, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_123642707385_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_123642707385_000\" }', 'op': SON([('q', {'short-id': 'PI_450741824589_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_416469227551_000'}, '$setOnInsert': {'short-id': 'PI_123642707385_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 98, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_120314809728_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_120314809728_000\" }', 'op': SON([('q', {'short-id': 'PI_105817506768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_333654368919_000'}, '$setOnInsert': {'short-id': 'PI_120314809728_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 101, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_660783284353_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_660783284353_000\" }', 'op': SON([('q', {'short-id': 'PI_965825983370_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_111835140023_000'}, '$setOnInsert': {'short-id': 'PI_660783284353_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 104, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_130989252462_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_130989252462_000\" }', 'op': SON([('q', {'short-id': 'PI_359913877681_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100825892808_000'}, '$setOnInsert': {'short-id': 'PI_130989252462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 107, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_297718658505_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_297718658505_000\" }', 'op': SON([('q', {'short-id': 'PI_330676714434_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_105219754900_000'}, '$setOnInsert': {'short-id': 'PI_297718658505_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 110, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_583055486032_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_583055486032_000\" }', 'op': SON([('q', {'short-id': 'PI_320201828486_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_439672561111_000'}, '$setOnInsert': {'short-id': 'PI_583055486032_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 113, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_109911649564_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_109911649564_000\" }', 'op': SON([('q', {'short-id': 'PI_977619940337_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_209389784511_000'}, '$setOnInsert': {'short-id': 'PI_109911649564_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 116, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_343356501696_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_343356501696_000\" }', 'op': SON([('q', {'short-id': 'PI_132951237670_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_345512269068_000'}, '$setOnInsert': {'short-id': 'PI_343356501696_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 119, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_872969968916_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_872969968916_000\" }', 'op': SON([('q', {'short-id': 'PI_414868541926_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_423932455549_000'}, '$setOnInsert': {'short-id': 'PI_872969968916_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 122, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_283531148068_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_283531148068_000\" }', 'op': SON([('q', {'short-id': 'PI_579571172976_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_117910755989_000'}, '$setOnInsert': {'short-id': 'PI_283531148068_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 125, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_712959901518_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_712959901518_000\" }', 'op': SON([('q', {'short-id': 'PI_132411210962_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_242695634077_000'}, '$setOnInsert': {'short-id': 'PI_712959901518_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 128, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_361376040626_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_361376040626_000\" }', 'op': SON([('q', {'short-id': 'PI_115548811117_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_124947532005_000'}, '$setOnInsert': {'short-id': 'PI_361376040626_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 131, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_919089696261_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_919089696261_000\" }', 'op': SON([('q', {'short-id': 'PI_703679195484_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_295760928206_000'}, '$setOnInsert': {'short-id': 'PI_919089696261_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 134, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_682618884299_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_682618884299_000\" }', 'op': SON([('q', {'short-id': 'PI_823591270098_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_104533935503_000'}, '$setOnInsert': {'short-id': 'PI_682618884299_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 137, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_522214688708_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_522214688708_000\" }', 'op': SON([('q', {'short-id': 'PI_119429951783_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_369954579225_000'}, '$setOnInsert': {'short-id': 'PI_522214688708_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 140, 'code': 11000, 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'PI_118043794410_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_118043794410_000\" }', 'op': SON([('q', {'short-id': 'PI_582610320985_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_955341530921_000'}, '$setOnInsert': {'short-id': 'PI_118043794410_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 146, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_808873546124_000'}, 'errmsg': 'E11000 duplicate key 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113334098229_000\" }', 'op': SON([('q', {'short-id': 'PI_450899064170_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_754770567662_000'}, '$setOnInsert': {'short-id': 'PI_113334098229_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 203, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_192195213101_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { 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{'short-id': 'PI_858069099075_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_523936808140_000'}, '$setOnInsert': {'short-id': 'PI_144864169013_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:17Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 209, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_758872225048_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_758872225048_000\" }', 'op': SON([('q', {'short-id': 'PI_567555561563_000'}), ('u', {'$addToSet': 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False), ('upsert', True), ('hint', 'short-id')])}, {'index': 239, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_123442031414_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_123442031414_000\" }', 'op': SON([('q', {'short-id': 'PI_101705061549_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_746870607557_000'}, '$setOnInsert': {'short-id': 'PI_123442031414_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 242, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_922682184212_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_922682184212_000\" }', 'op': SON([('q', {'short-id': 'PI_405764405389_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_905355600333_000'}, '$setOnInsert': {'short-id': 'PI_922682184212_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 245, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_218500583173_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_218500583173_000\" }', 'op': SON([('q', {'short-id': 'PI_568217252138_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_129096908349_000'}, '$setOnInsert': {'short-id': 'PI_218500583173_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 248, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_906801135129_000'}, 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293, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_757911084529_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_757911084529_000\" }', 'op': SON([('q', {'short-id': 'PI_109750442841_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_438715444422_000'}, '$setOnInsert': {'short-id': 'PI_757911084529_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 296, 'code': 11000, 'keyPattern': {'short-id': 1}, 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'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_109103866992_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_109103866992_000\" }', 'op': SON([('q', {'short-id': 'PI_379655325315_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_916118688694_000'}, '$setOnInsert': {'short-id': 'PI_109103866992_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 347, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_358952913761_000\" }', 'op': SON([('q', {'short-id': 'PI_121101722024_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_847214394592_000'}, '$setOnInsert': {'short-id': 'PI_358952913761_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 560, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_760563299599_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { 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'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 635, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_932016743920_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_932016743920_000\" }', 'op': SON([('q', {'short-id': 'PI_178607087908_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_116681471704_000'}, '$setOnInsert': {'short-id': 'PI_932016743920_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 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('upsert', True), ('hint', 'short-id')])}, {'index': 650, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_502125843822_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_502125843822_000\" }', 'op': SON([('q', {'short-id': 'PI_124889934472_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_284180695974_000'}, '$setOnInsert': {'short-id': 'PI_502125843822_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 653, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_482997584961_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_482997584961_000\" }', 'op': SON([('q', {'short-id': 'PI_978457770690_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_701290806987_000'}, '$setOnInsert': {'short-id': 'PI_482997584961_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 656, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_258994229734_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_258994229734_000\" }', 'op': SON([('q', {'short-id': 'PI_385724170878_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_554614072272_000'}, '$setOnInsert': {'short-id': 'PI_258994229734_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 659, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_664826814258_000'}, 'errmsg': 'E11000 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'PI_125263622151_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_335415680102_000'}, '$setOnInsert': {'short-id': 'PI_285319131295_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 668, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_677704386100_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_677704386100_000\" }', 'op': SON([('q', {'short-id': 'PI_941775895946_000'}), ('u', {'$addToSet': {'methods': 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('hint', 'short-id')])}, {'index': 749, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_324233134959_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_324233134959_000\" }', 'op': SON([('q', {'short-id': 'PI_264426045815_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_173595694688_000'}, '$setOnInsert': {'short-id': 'PI_324233134959_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 752, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_631787378328_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_631787378328_000\" }', 'op': SON([('q', {'short-id': 'PI_337355560110_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_118293933586_000'}, '$setOnInsert': {'short-id': 'PI_631787378328_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 755, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_174374089526_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_174374089526_000\" }', 'op': SON([('q', {'short-id': 'PI_859401823976_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_333110164769_000'}, '$setOnInsert': {'short-id': 'PI_174374089526_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 758, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124279082576_000'}, 'errmsg': 'E11000 duplicate key 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short-id dup key: { short-id: \"PI_372669092615_000\" }', 'op': SON([('q', {'short-id': 'PI_275174452752_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_567965688985_000'}, '$setOnInsert': {'short-id': 'PI_372669092615_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 764, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_651238578854_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_651238578854_000\" }', 'op': SON([('q', {'short-id': 'PI_102738776043_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_124818611681_000'}, '$setOnInsert': {'short-id': 'PI_651238578854_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 767, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_269034390552_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_269034390552_000\" }', 'op': SON([('q', {'short-id': 'PI_664084640602_000'}), ('u', 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{'index': 803, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_708517364969_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_708517364969_000\" }', 'op': SON([('q', {'short-id': 'PI_109513412373_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_323037181302_000'}, '$setOnInsert': {'short-id': 'PI_708517364969_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 806, 'code': 11000, 'keyPattern': {'short-id': 1}, 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colabfit2.property_instances index: short-id dup key: { short-id: \"PI_243681772758_000\" }', 'op': SON([('q', {'short-id': 'PI_671219669882_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_105178613387_000'}, '$setOnInsert': {'short-id': 'PI_243681772758_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 815, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_105500114254_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_105500114254_000\" }', 'op': SON([('q', {'short-id': 'PI_936454950209_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_464564589109_000'}, '$setOnInsert': {'short-id': 'PI_105500114254_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:18Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 818, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_234838034945_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_234838034945_000\" }', 'op': SON([('q', 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SON([('q', {'short-id': 'PI_218716587837_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_321765652270_000'}, '$setOnInsert': {'short-id': 'PI_350329898035_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.514969, 0.033508, -10.867195], [-0.514969, 0.033508, -10.867195], [-0.514969, 0.033508, -10.867195], [-0.514969, 0.033508, -10.867195], [0.514969, -0.033508, 10.867195], [0.514969, -0.033508, 10.867195], [0.514969, -0.033508, 10.867195], [0.514969, -0.033508, 10.867195]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2675, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_214335024480_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_126646187238_000'}, '$setOnInsert': {'short-id': 'PI_612012787990_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.876168, 0.022579, -10.982142], [2.876168, 0.022579, -10.982142], [2.876168, 0.022579, -10.982142], [2.876168, 0.022579, -10.982142], [-2.876168, -0.022579, 10.982142], [-2.876168, -0.022579, 10.982142], [-2.876168, -0.022579, 10.982142], [-2.876168, -0.022579, 10.982142]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2711, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127158099519_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127158099519_000\" }', 'op': SON([('q', {'short-id': 'PI_649830663188_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_141726585145_000'}, '$setOnInsert': {'short-id': 'PI_127158099519_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.42758, 0.026256, -10.881878], [1.42758, 0.026256, -10.881878], [1.42758, 0.026256, -10.881878], [1.42758, 0.026256, -10.881878], [-1.42758, -0.026256, 10.881878], [-1.42758, -0.026256, 10.881878], [-1.42758, -0.026256, 10.881878], [-1.42758, -0.026256, 10.881878]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2714, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_903652478212_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_903652478212_000\" }', 'op': SON([('q', {'short-id': 'PI_550646532920_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_110231787053_000'}, '$setOnInsert': {'short-id': 'PI_903652478212_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.04813, 0.027128, -10.850144], [0.04813, 0.027128, -10.850144], [0.04813, 0.027128, -10.850144], [0.04813, 0.027128, -10.850144], [-0.04813, -0.027128, 10.850144], [-0.04813, -0.027128, 10.850144], [-0.04813, -0.027128, 10.850144], [-0.04813, -0.027128, 10.850144]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2717, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_647901911196_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_647901911196_000\" }', 'op': SON([('q', {'short-id': 'PI_846464315889_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465302867926_000'}, '$setOnInsert': {'short-id': 'PI_647901911196_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [-1.918057, 0.023399, -10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828], [1.918057, -0.023399, 10.906828]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2720, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_702746244301_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_702746244301_000\" }', 'op': SON([('q', {'short-id': 'PI_505262217993_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_720919907014_000'}, '$setOnInsert': {'short-id': 'PI_702746244301_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [1.913104, 0.013734, -10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373], [-1.913104, -0.013734, 10.902373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2723, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_510259973976_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_510259973976_000\" }', 'op': SON([('q', {'short-id': 'PI_111835601502_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_405918448301_000'}, '$setOnInsert': {'short-id': 'PI_510259973976_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [-1.498578, 0.032541, -10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329], [1.498578, -0.032541, 10.896329]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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{'short-id': 'PI_884568077851_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [-2.529084, 0.027465, -10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584], [2.529084, -0.027465, 10.955584]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2747, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_445805882200_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_445805882200_000\" }', 'op': SON([('q', {'short-id': 'PI_101794448134_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_601064718265_000'}, '$setOnInsert': {'short-id': 'PI_405520248721_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [0.53474, 0.027567, -10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434], [-0.53474, -0.027567, 10.855434]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2753, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_753286393252_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_753286393252_000\" }', 'op': SON([('q', {'short-id': 'PI_672356345833_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_425892175108_000'}, '$setOnInsert': {'short-id': 'PI_753286393252_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [-0.067326, 0.020327, -10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746], [0.067326, -0.020327, 10.842746]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2756, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127636587190_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127636587190_000\" }', 'op': SON([('q', {'short-id': 'PI_933596102284_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_481457518915_000'}, '$setOnInsert': {'short-id': 'PI_127636587190_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [0.128153, 0.004027, -10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637], [-0.128153, -0.004027, 10.838637]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2759, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_799722730300_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_799722730300_000\" }', 'op': SON([('q', {'short-id': 'PI_564995297431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_924318186402_000'}, '$setOnInsert': {'short-id': 'PI_799722730300_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [2.275823, 0.002999, -10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245], [-2.275823, -0.002999, 10.927245]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2762, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127317912220_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127317912220_000\" }', 'op': SON([('q', {'short-id': 'PI_700125660355_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_672743236148_000'}, '$setOnInsert': {'short-id': 'PI_127317912220_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [-5.240996, 0.044218, -11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993], [5.240996, -0.044218, 11.296993]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2765, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_628334479781_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_628334479781_000\" }', 'op': SON([('q', {'short-id': 'PI_433766472899_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100018631978_000'}, '$setOnInsert': {'short-id': 'PI_628334479781_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [-2.965306, 0.030679, -10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889], [2.965306, -0.030679, 10.997889]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2768, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_556110753348_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_556110753348_000\" }', 'op': SON([('q', {'short-id': 'PI_110421096609_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_776564084362_000'}, '$setOnInsert': {'short-id': 'PI_556110753348_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [-0.7324, 0.033123, -10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689], [0.7324, -0.033123, 10.870689]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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\"PI_103966756656_000\" }', 'op': SON([('q', {'short-id': 'PI_992912618289_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_444596016222_000'}, '$setOnInsert': {'short-id': 'PI_103966756656_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [-1.882208, 0.018006, -10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702], [1.882208, -0.018006, 10.901702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2801, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_972043626235_000'}, 'errmsg': 'E11000 duplicate key error 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2807, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_979518064351_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_979518064351_000\" }', 'op': SON([('q', {'short-id': 'PI_778768909105_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_866622073316_000'}, '$setOnInsert': {'short-id': 'PI_979518064351_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [-1.405385, 0.032511, -10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042], [1.405385, -0.032511, 10.892042]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_647193680806_000\" }', 'op': SON([('q', {'short-id': 'PI_567633756763_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_461777221240_000'}, '$setOnInsert': {'short-id': 'PI_647193680806_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.899264, 0.034118, -10.920325], [-1.899264, 0.034118, -10.920325], [-1.899264, 0.034118, -10.920325], [-1.899264, 0.034118, -10.920325], [1.899264, -0.034118, 10.920325], [1.899264, -0.034118, 10.920325], [1.899264, -0.034118, 10.920325], [1.899264, -0.034118, 10.920325]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2846, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_590574118767_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_590574118767_000\" }', 'op': SON([('q', {'short-id': 'PI_429289932289_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_803699174415_000'}, '$setOnInsert': {'short-id': 'PI_590574118767_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.961021, 0.013932, -10.988324], [2.961021, 0.013932, -10.988324], [2.961021, 0.013932, -10.988324], [2.961021, 0.013932, -10.988324], [-2.961021, -0.013932, 10.988324], [-2.961021, -0.013932, 10.988324], [-2.961021, -0.013932, 10.988324], [-2.961021, -0.013932, 10.988324]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2849, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_726663296564_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_726663296564_000\" }', 'op': SON([('q', {'short-id': 'PI_100350463527_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_895830353217_000'}, '$setOnInsert': {'short-id': 'PI_726663296564_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.573369, 0.001528, -10.843977], [0.573369, 0.001528, -10.843977], [0.573369, 0.001528, -10.843977], [0.573369, 0.001528, -10.843977], [-0.573369, -0.001528, 10.843977], [-0.573369, -0.001528, 10.843977], [-0.573369, -0.001528, 10.843977], [-0.573369, -0.001528, 10.843977]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2852, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_502783234514_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_502783234514_000\" }', 'op': SON([('q', {'short-id': 'PI_997122333860_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_220625537173_000'}, '$setOnInsert': {'short-id': 'PI_502783234514_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.155841, 0.002448, -11.274538], [5.155841, 0.002448, -11.274538], [5.155841, 0.002448, -11.274538], [5.155841, 0.002448, -11.274538], [-5.155841, -0.002448, 11.274538], [-5.155841, -0.002448, 11.274538], [-5.155841, -0.002448, 11.274538], [-5.155841, -0.002448, 11.274538]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2855, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_776366643426_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_776366643426_000\" }', 'op': SON([('q', {'short-id': 'PI_513872116828_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_351601466756_000'}, '$setOnInsert': {'short-id': 'PI_776366643426_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.420719, 0.005276, -11.163799], [4.420719, 0.005276, -11.163799], [4.420719, 0.005276, -11.163799], [4.420719, 0.005276, -11.163799], [-4.420719, -0.005276, 11.163799], [-4.420719, -0.005276, 11.163799], [-4.420719, -0.005276, 11.163799], [-4.420719, -0.005276, 11.163799]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2858, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_428818263437_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_428818263437_000\" }', 'op': SON([('q', {'short-id': 'PI_330620710270_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_597540590001_000'}, '$setOnInsert': {'short-id': 'PI_428818263437_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.762343, 0.008432, -10.96882], [2.762343, 0.008432, -10.96882], [2.762343, 0.008432, -10.96882], [2.762343, 0.008432, -10.96882], [-2.762343, -0.008432, 10.96882], [-2.762343, -0.008432, 10.96882], [-2.762343, -0.008432, 10.96882], [-2.762343, -0.008432, 10.96882]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2861, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_587322934563_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_587322934563_000\" }', 'op': SON([('q', {'short-id': 'PI_632689085321_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_104608829095_000'}, '$setOnInsert': {'short-id': 'PI_587322934563_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.566169, 0.014047, -10.951848], [2.566169, 0.014047, -10.951848], [2.566169, 0.014047, -10.951848], [2.566169, 0.014047, -10.951848], [-2.566169, -0.014047, 10.951848], [-2.566169, -0.014047, 10.951848], [-2.566169, -0.014047, 10.951848], [-2.566169, -0.014047, 10.951848]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2864, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_100018550704_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_100018550704_000\" }', 'op': SON([('q', {'short-id': 'PI_208562372036_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_299360116285_000'}, '$setOnInsert': {'short-id': 'PI_100018550704_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.700094, 0.039495, -10.985242], [-2.700094, 0.039495, -10.985242], [-2.700094, 0.039495, -10.985242], [-2.700094, 0.039495, -10.985242], [2.700094, -0.039495, 10.985242], [2.700094, -0.039495, 10.985242], [2.700094, -0.039495, 10.985242], [2.700094, -0.039495, 10.985242]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2867, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_121348119289_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_121348119289_000\" }', 'op': SON([('q', {'short-id': 'PI_822557771270_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_191041899442_000'}, '$setOnInsert': {'short-id': 'PI_121348119289_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.184602, 0.049673, -11.291644], [-5.184602, 0.049673, -11.291644], [-5.184602, 0.049673, -11.291644], [-5.184602, 0.049673, -11.291644], [5.184602, -0.049673, 11.291644], [5.184602, -0.049673, 11.291644], [5.184602, -0.049673, 11.291644], [5.184602, -0.049673, 11.291644]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2870, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_308098399068_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_308098399068_000\" }', 'op': SON([('q', {'short-id': 'PI_218790970489_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_752146744024_000'}, '$setOnInsert': {'short-id': 'PI_308098399068_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.314477, 0.029541, -10.856331], [0.314477, 0.029541, -10.856331], [0.314477, 0.029541, -10.856331], [0.314477, 0.029541, -10.856331], [-0.314477, -0.029541, 10.856331], [-0.314477, -0.029541, 10.856331], [-0.314477, -0.029541, 10.856331], [-0.314477, -0.029541, 10.856331]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2873, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_755721134856_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_755721134856_000\" }', 'op': SON([('q', {'short-id': 'PI_102355936472_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_301369850877_000'}, '$setOnInsert': {'short-id': 'PI_755721134856_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.958099, 0.030661, -10.997185], [-2.958099, 0.030661, -10.997185], [-2.958099, 0.030661, -10.997185], [-2.958099, 0.030661, -10.997185], [2.958099, -0.030661, 10.997185], [2.958099, -0.030661, 10.997185], [2.958099, -0.030661, 10.997185], [2.958099, -0.030661, 10.997185]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2876, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_115324202367_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115324202367_000\" }', 'op': SON([('q', {'short-id': 'PI_121635027391_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_774907041735_000'}, '$setOnInsert': {'short-id': 'PI_115324202367_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.728076, 0.007865, -10.847835], [-0.728076, 0.007865, -10.847835], [-0.728076, 0.007865, -10.847835], [-0.728076, 0.007865, -10.847835], [0.728076, -0.007865, 10.847835], [0.728076, -0.007865, 10.847835], [0.728076, -0.007865, 10.847835], [0.728076, -0.007865, 10.847835]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2879, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_132712505629_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_132712505629_000\" }', 'op': SON([('q', {'short-id': 'PI_532343172410_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657553871345_000'}, '$setOnInsert': {'short-id': 'PI_132712505629_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [1.482872, 0.013289, -10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426], [-1.482872, -0.013289, 10.877426]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2882, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_640804604821_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_640804604821_000\" }', 'op': SON([('q', {'short-id': 'PI_113824516617_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128414870075_000'}, '$setOnInsert': {'short-id': 'PI_640804604821_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.136893, 0.039214, -10.943047], [-2.136893, 0.039214, -10.943047], [-2.136893, 0.039214, -10.943047], [-2.136893, 0.039214, -10.943047], [2.136893, -0.039214, 10.943047], [2.136893, -0.039214, 10.943047], [2.136893, -0.039214, 10.943047], [2.136893, -0.039214, 10.943047]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2885, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_769320008502_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_769320008502_000\" }', 'op': SON([('q', {'short-id': 'PI_108462088161_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_807488643682_000'}, '$setOnInsert': {'short-id': 'PI_769320008502_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.329913, 0.029732, -10.856862], [0.329913, 0.029732, -10.856862], [0.329913, 0.029732, -10.856862], [0.329913, 0.029732, -10.856862], [-0.329913, -0.029732, 10.856862], [-0.329913, -0.029732, 10.856862], [-0.329913, -0.029732, 10.856862], [-0.329913, -0.029732, 10.856862]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2888, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_805172414526_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_805172414526_000\" }', 'op': SON([('q', {'short-id': 'PI_101075537101_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_881143044540_000'}, '$setOnInsert': {'short-id': 'PI_805172414526_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.149324, 0.020668, -10.843242], [0.149324, 0.020668, -10.843242], [0.149324, 0.020668, -10.843242], [0.149324, 0.020668, -10.843242], [-0.149324, -0.020668, 10.843242], [-0.149324, -0.020668, 10.843242], [-0.149324, -0.020668, 10.843242], [-0.149324, -0.020668, 10.843242]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2891, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_404190451069_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_404190451069_000\" }', 'op': SON([('q', {'short-id': 'PI_886966136188_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_854987647571_000'}, '$setOnInsert': {'short-id': 'PI_404190451069_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.172167, 0.033448, -10.93672], [-2.172167, 0.033448, -10.93672], [-2.172167, 0.033448, -10.93672], [-2.172167, 0.033448, -10.93672], [2.172167, -0.033448, 10.93672], [2.172167, -0.033448, 10.93672], [2.172167, -0.033448, 10.93672], [2.172167, -0.033448, 10.93672]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'forces': {'source-value': [[-1.983728, 0.019941, -10.909092], [-1.983728, 0.019941, -10.909092], [-1.983728, 0.019941, -10.909092], [-1.983728, 0.019941, -10.909092], [1.983728, -0.019941, 10.909092], [1.983728, -0.019941, 10.909092], [1.983728, -0.019941, 10.909092], [1.983728, -0.019941, 10.909092]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2909, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_731503960584_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_731503960584_000\" }', 'op': SON([('q', {'short-id': 'PI_419322772958_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_169459301153_000'}, '$setOnInsert': {'short-id': 'PI_731503960584_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.270448, 0.021334, -10.844525], [0.270448, 0.021334, -10.844525], [0.270448, 0.021334, -10.844525], [0.270448, 0.021334, -10.844525], [-0.270448, -0.021334, 10.844525], [-0.270448, -0.021334, 10.844525], [-0.270448, -0.021334, 10.844525], [-0.270448, -0.021334, 10.844525]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2912, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_820665494462_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_820665494462_000\" }', 'op': SON([('q', {'short-id': 'PI_130222047141_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_101911718398_000'}, '$setOnInsert': {'short-id': 'PI_820665494462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.200073, 0.031191, -10.881113], [-1.200073, 0.031191, -10.881113], [-1.200073, 0.031191, -10.881113], [-1.200073, 0.031191, -10.881113], [1.200073, -0.031191, 10.881113], [1.200073, -0.031191, 10.881113], [1.200073, -0.031191, 10.881113], [1.200073, -0.031191, 10.881113]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2915, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_149217874062_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_149217874062_000\" }', 'op': SON([('q', {'short-id': 'PI_362544949890_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_120018009975_000'}, '$setOnInsert': {'short-id': 'PI_149217874062_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.077625, 0.016552, -10.860603], [1.077625, 0.016552, -10.860603], [1.077625, 0.016552, -10.860603], [1.077625, 0.016552, -10.860603], [-1.077625, -0.016552, 10.860603], [-1.077625, -0.016552, 10.860603], [-1.077625, -0.016552, 10.860603], [-1.077625, -0.016552, 10.860603]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2918, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_130354391420_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_130354391420_000\" }', 'op': SON([('q', {'short-id': 'PI_293875633552_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_920864720737_000'}, '$setOnInsert': {'short-id': 'PI_130354391420_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [2.249921, 0.000908, -10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256], [-2.249921, -0.000908, 10.925256]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2921, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_969515433651_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_969515433651_000\" }', 'op': SON([('q', {'short-id': 'PI_331558449501_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_325899583651_000'}, '$setOnInsert': {'short-id': 'PI_969515433651_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [5.491001, 0.001581, -11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948], [-5.491001, -0.001581, 11.32948]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2924, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_675514146496_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_675514146496_000\" }', 'op': SON([('q', {'short-id': 'PI_714721463293_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_677365607415_000'}, '$setOnInsert': {'short-id': 'PI_675514146496_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [1.264467, 0.027417, -10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296], [-1.264467, -0.027417, 10.876296]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2927, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_143572068762_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_143572068762_000\" }', 'op': SON([('q', {'short-id': 'PI_488533283680_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_618507666932_000'}, '$setOnInsert': {'short-id': 'PI_143572068762_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.70441, 0.042228, -11.215442], [-4.70441, 0.042228, -11.215442], [-4.70441, 0.042228, -11.215442], [-4.70441, 0.042228, -11.215442], [4.70441, -0.042228, 11.215442], [4.70441, -0.042228, 11.215442], [4.70441, -0.042228, 11.215442], [4.70441, -0.042228, 11.215442]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2930, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119282839561_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119282839561_000\" }', 'op': SON([('q', {'short-id': 'PI_603300654076_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_537837267481_000'}, '$setOnInsert': {'short-id': 'PI_119282839561_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [-4.373526, 0.049063, -11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587], [4.373526, -0.049063, 11.175587]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 2933, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_947379464686_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_947379464686_000\" }', 'op': SON([('q', {'short-id': 'PI_160640740121_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_574671281555_000'}, '$setOnInsert': {'short-id': 'PI_947379464686_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.406724, 0.022344, -10.877237], [1.406724, 0.022344, -10.877237], [1.406724, 0.022344, -10.877237], [1.406724, 0.022344, -10.877237], [-1.406724, -0.022344, 10.877237], [-1.406724, -0.022344, 10.877237], [-1.406724, -0.022344, 10.877237], [-1.406724, -0.022344, 10.877237]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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3014, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_181232012076_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_181232012076_000\" }', 'op': SON([('q', {'short-id': 'PI_122748925794_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_686112508756_000'}, '$setOnInsert': {'short-id': 'PI_181232012076_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [-0.387821, 0.007384, -10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226], [0.387821, -0.007384, 10.841226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), 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{'index': 3182, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_370341968549_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_370341968549_000\" }', 'op': SON([('q', {'short-id': 'PI_663690563232_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_273594086602_000'}, '$setOnInsert': {'short-id': 'PI_370341968549_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [0.741127, 0.028522, -10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387], [-0.741127, -0.028522, 10.861387]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'short-id': 'PI_616384821565_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.649374, 0.052764, -11.2159], [-4.649374, 0.052764, -11.2159], [-4.649374, 0.052764, -11.2159], [-4.649374, 0.052764, -11.2159], [4.649374, -0.052764, 11.2159], [4.649374, -0.052764, 11.2159], [4.649374, -0.052764, 11.2159], [4.649374, -0.052764, 11.2159]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3203, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_750666202073_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_750666202073_000\" }', 'op': SON([('q', {'short-id': 'PI_121516685648_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_509980574922_000'}, '$setOnInsert': {'short-id': 'PI_750666202073_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.087077, 0.013491, -10.860059], [1.087077, 0.013491, -10.860059], [1.087077, 0.013491, -10.860059], [1.087077, 0.013491, -10.860059], [-1.087077, -0.013491, 10.860059], [-1.087077, -0.013491, 10.860059], [-1.087077, -0.013491, 10.860059], [-1.087077, -0.013491, 10.860059]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3206, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_300093716010_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_300093716010_000\" }', 'op': SON([('q', {'short-id': 'PI_552435658223_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_132746931992_000'}, '$setOnInsert': {'short-id': 'PI_300093716010_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.303684, 0.013658, -10.841434], [0.303684, 0.013658, -10.841434], [0.303684, 0.013658, -10.841434], [0.303684, 0.013658, -10.841434], [-0.303684, -0.013658, 10.841434], [-0.303684, -0.013658, 10.841434], [-0.303684, -0.013658, 10.841434], [-0.303684, -0.013658, 10.841434]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3209, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_650642832462_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_650642832462_000\" }', 'op': SON([('q', {'short-id': 'PI_373039620567_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_100726495970_000'}, '$setOnInsert': {'short-id': 'PI_650642832462_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [4.271555, 0.006574, -11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026], [-4.271555, -0.006574, 11.143026]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3212, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_415852812143_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_415852812143_000\" }', 'op': SON([('q', {'short-id': 'PI_102075570929_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_875664197623_000'}, '$setOnInsert': {'short-id': 'PI_415852812143_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [4.594534, 0.007319, -11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611], [-4.594534, -0.007319, 11.188611]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3215, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_233255170901_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_233255170901_000\" }', 'op': SON([('q', {'short-id': 'PI_116081151750_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_505989195152_000'}, '$setOnInsert': {'short-id': 'PI_233255170901_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.769805, 0.036139, -11.088885], [-3.769805, 0.036139, -11.088885], [-3.769805, 0.036139, -11.088885], [-3.769805, 0.036139, -11.088885], [3.769805, -0.036139, 11.088885], [3.769805, -0.036139, 11.088885], [3.769805, -0.036139, 11.088885], [3.769805, -0.036139, 11.088885]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3218, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_103986091147_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_103986091147_000\" }', 'op': SON([('q', {'short-id': 'PI_502456453751_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_590793324103_000'}, '$setOnInsert': {'short-id': 'PI_103986091147_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.275267, 0.032394, -10.885599], [1.275267, 0.032394, -10.885599], [1.275267, 0.032394, -10.885599], [1.275267, 0.032394, -10.885599], [-1.275267, -0.032394, 10.885599], [-1.275267, -0.032394, 10.885599], [-1.275267, -0.032394, 10.885599], [-1.275267, -0.032394, 10.885599]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3221, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_145295551829_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_145295551829_000\" }', 'op': SON([('q', {'short-id': 'PI_557744824431_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_921985798363_000'}, '$setOnInsert': {'short-id': 'PI_145295551829_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [-4.59797, 0.049815, -11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373], [4.59797, -0.049815, 11.206373]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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SON([('q', {'short-id': 'PI_101720904591_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_508206817001_000'}, '$setOnInsert': {'short-id': 'PI_113777049150_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [1.025179, 0.007577, -10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774], [-1.025179, -0.007577, 10.856774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3257, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_919484563007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances 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{'short-id': 1}, 'keyValue': {'short-id': 'PI_947630792404_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_947630792404_000\" }', 'op': SON([('q', {'short-id': 'PI_250788811236_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_762530800812_000'}, '$setOnInsert': {'short-id': 'PI_947630792404_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.466213, 0.020088, -10.944833], [2.466213, 0.020088, -10.944833], [2.466213, 0.020088, -10.944833], [2.466213, 0.020088, -10.944833], [-2.466213, -0.020088, 10.944833], [-2.466213, -0.020088, 10.944833], [-2.466213, -0.020088, 10.944833], [-2.466213, -0.020088, 10.944833]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3266, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_101536353833_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_101536353833_000\" }', 'op': SON([('q', {'short-id': 'PI_604840390667_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_415740554868_000'}, '$setOnInsert': {'short-id': 'PI_101536353833_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.648053, 0.015269, -10.84754], [0.648053, 0.015269, -10.84754], [0.648053, 0.015269, -10.84754], [0.648053, 0.015269, -10.84754], [-0.648053, -0.015269, 10.84754], [-0.648053, -0.015269, 10.84754], [-0.648053, -0.015269, 10.84754], [-0.648053, -0.015269, 10.84754]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_979727809730_000'}, '$setOnInsert': {'short-id': 'PI_568377916488_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.853885, 0.024225, -10.902969], [1.853885, 0.024225, -10.902969], [1.853885, 0.024225, -10.902969], [1.853885, 0.024225, -10.902969], [-1.853885, -0.024225, 10.902969], [-1.853885, -0.024225, 10.902969], [-1.853885, -0.024225, 10.902969], [-1.853885, -0.024225, 10.902969]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3296, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_129306376742_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_129306376742_000\" }', 'op': SON([('q', {'short-id': 'PI_657007111197_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_758267844694_000'}, '$setOnInsert': {'short-id': 'PI_129306376742_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [-1.626745, 0.027743, -10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459], [1.626745, -0.027743, 10.89459]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3299, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_991677105357_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_991677105357_000\" }', 'op': SON([('q', {'short-id': 'PI_121856180314_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_664096038279_000'}, '$setOnInsert': {'short-id': 'PI_991677105357_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [1.470347, 0.030464, -10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522], [-1.470347, -0.030464, 10.890522]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3302, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_503447395881_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_503447395881_000\" }', 'op': SON([('q', {'short-id': 'PI_556623688441_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_281731043276_000'}, '$setOnInsert': {'short-id': 'PI_503447395881_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.530241, 0.010376, -11.049138], [3.530241, 0.010376, -11.049138], [3.530241, 0.010376, -11.049138], [3.530241, 0.010376, -11.049138], [-3.530241, -0.010376, 11.049138], [-3.530241, -0.010376, 11.049138], [-3.530241, -0.010376, 11.049138], [-3.530241, -0.010376, 11.049138]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3305, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_109323325102_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_109323325102_000\" }', 'op': SON([('q', {'short-id': 'PI_263208447635_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_103295840126_000'}, '$setOnInsert': {'short-id': 'PI_109323325102_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.149342, 0.001429, -11.273521], [5.149342, 0.001429, -11.273521], [5.149342, 0.001429, -11.273521], [5.149342, 0.001429, -11.273521], [-5.149342, -0.001429, 11.273521], [-5.149342, -0.001429, 11.273521], [-5.149342, -0.001429, 11.273521], [-5.149342, -0.001429, 11.273521]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_130131097823_000'}, '$setOnInsert': {'short-id': 'PI_710879803224_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.691459, 0.008099, -10.887898], [1.691459, 0.008099, -10.887898], [1.691459, 0.008099, -10.887898], [1.691459, 0.008099, -10.887898], [-1.691459, -0.008099, 10.887898], [-1.691459, -0.008099, 10.887898], [-1.691459, -0.008099, 10.887898], [-1.691459, -0.008099, 10.887898]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3338, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_852488949925_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_852488949925_000\" }', 'op': SON([('q', {'short-id': 'PI_476816496472_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_446065926250_000'}, '$setOnInsert': {'short-id': 'PI_852488949925_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.22231, 0.026749, -10.873615], [1.22231, 0.026749, -10.873615], [1.22231, 0.026749, -10.873615], [1.22231, 0.026749, -10.873615], [-1.22231, -0.026749, 10.873615], [-1.22231, -0.026749, 10.873615], [-1.22231, -0.026749, 10.873615], [-1.22231, -0.026749, 10.873615]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3341, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_124250288842_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_124250288842_000\" }', 'op': SON([('q', {'short-id': 'PI_111100773634_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122573315538_000'}, '$setOnInsert': {'short-id': 'PI_124250288842_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.028213, 0.012611, -10.857772], [-1.028213, 0.012611, -10.857772], [-1.028213, 0.012611, -10.857772], [-1.028213, 0.012611, -10.857772], [1.028213, -0.012611, 10.857772], [1.028213, -0.012611, 10.857772], [1.028213, -0.012611, 10.857772], [1.028213, -0.012611, 10.857772]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3344, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_100282397719_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_100282397719_000\" }', 'op': SON([('q', {'short-id': 'PI_651013914135_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_126687480269_000'}, '$setOnInsert': {'short-id': 'PI_100282397719_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.29929, 0.022488, -10.932595], [2.29929, 0.022488, -10.932595], [2.29929, 0.022488, -10.932595], [2.29929, 0.022488, -10.932595], [-2.29929, -0.022488, 10.932595], [-2.29929, -0.022488, 10.932595], [-2.29929, -0.022488, 10.932595], [-2.29929, -0.022488, 10.932595]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3347, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_492817372957_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_492817372957_000\" }', 'op': SON([('q', {'short-id': 'PI_428639825278_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_880814357273_000'}, '$setOnInsert': {'short-id': 'PI_492817372957_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[5.424132, 0.004458, -11.318226], [5.424132, 0.004458, -11.318226], [5.424132, 0.004458, -11.318226], [5.424132, 0.004458, -11.318226], [-5.424132, -0.004458, 11.318226], [-5.424132, -0.004458, 11.318226], [-5.424132, -0.004458, 11.318226], [-5.424132, -0.004458, 11.318226]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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short-id dup key: { short-id: \"PI_634906911324_000\" }', 'op': SON([('q', {'short-id': 'PI_397976946575_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128540732969_000'}, '$setOnInsert': {'short-id': 'PI_634906911324_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [-0.622097, 0.029163, -10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043], [0.622097, -0.029163, 10.86043]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3386, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_122484426513_000'}, 'errmsg': 'E11000 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{'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_935707270870_000'}, '$setOnInsert': {'short-id': 'PI_128375079551_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [0.573729, 0.02389, -10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968], [-0.573729, -0.02389, 10.850968]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3422, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_681160234393_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_681160234393_000\" }', 'op': SON([('q', {'short-id': 'PI_132335063959_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125269526949_000'}, '$setOnInsert': {'short-id': 'PI_681160234393_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [-0.008605, 0.023863, -10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573], [0.008605, -0.023863, 10.845573]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3425, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125011416241_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125011416241_000\" }', 'op': SON([('q', {'short-id': 'PI_211577521032_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_113269812006_000'}, '$setOnInsert': {'short-id': 'PI_125011416241_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [-5.518654, 0.051995, -11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816], [5.518654, -0.051995, 11.345816]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3428, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113481523586_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113481523586_000\" }', 'op': SON([('q', {'short-id': 'PI_890450951867_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_331394047481_000'}, '$setOnInsert': {'short-id': 'PI_113481523586_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [2.910486, 0.00385, -10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813], [-2.910486, -0.00385, 10.982813]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3431, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767413996813_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_767413996813_000\" }', 'op': SON([('q', {'short-id': 'PI_112141272325_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_729060027611_000'}, '$setOnInsert': {'short-id': 'PI_767413996813_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [-0.110919, 0.00781, -10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883], [0.110919, -0.00781, 10.838883]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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SON([('q', {'short-id': 'PI_132127024089_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_133533731204_000'}, '$setOnInsert': {'short-id': 'PI_128154511165_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [-0.881917, 0.018863, -10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134], [0.881917, -0.018863, 10.855134]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3467, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_311276663771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_311276663771_000\" }', 'op': SON([('q', {'short-id': 'PI_110655904884_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_930566901652_000'}, '$setOnInsert': {'short-id': 'PI_311276663771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [2.183183, 0.027851, -10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563], [-2.183183, -0.027851, 10.928563]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3470, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_106102022818_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_106102022818_000\" }', 'op': SON([('q', {'short-id': 'PI_990491312723_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_585125050346_000'}, '$setOnInsert': {'short-id': 'PI_106102022818_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [6.10332, 0.002938, -11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422], [-6.10332, -0.002938, 11.436422]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3473, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_125017992877_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_125017992877_000\" }', 'op': SON([('q', {'short-id': 'PI_511569426880_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_732775506035_000'}, '$setOnInsert': {'short-id': 'PI_125017992877_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [1.231734, 0.033482, -10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025], [-1.231734, -0.033482, 10.886025]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 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0.01801, -10.904988], [1.936698, 0.01801, -10.904988], [1.936698, 0.01801, -10.904988], [-1.936698, -0.01801, 10.904988], [-1.936698, -0.01801, 10.904988], [-1.936698, -0.01801, 10.904988], [-1.936698, -0.01801, 10.904988]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3491, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_665823705776_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_665823705776_000\" }', 'op': SON([('q', {'short-id': 'PI_670976860549_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_435142214612_000'}, '$setOnInsert': {'short-id': 'PI_665823705776_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_252697578419_000'}, '$setOnInsert': {'short-id': 'PI_175396421141_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [-2.467504, 0.027311, -10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391], [2.467504, -0.027311, 10.950391]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3503, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_999245341831_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_999245341831_000\" }', 'op': SON([('q', {'short-id': 'PI_356466022663_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_604554041743_000'}, '$setOnInsert': {'short-id': 'PI_999245341831_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [4.736385, 0.014254, -11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242], [-4.736385, -0.014254, 11.209242]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3506, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_783152236893_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_783152236893_000\" }', 'op': SON([('q', {'short-id': 'PI_879440934468_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_761010661129_000'}, '$setOnInsert': {'short-id': 'PI_783152236893_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [2.354756, 0.01598, -10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702], [-2.354756, -0.01598, 10.934702]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3509, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_485064624007_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_485064624007_000\" }', 'op': SON([('q', {'short-id': 'PI_853839432185_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_102008706520_000'}, '$setOnInsert': {'short-id': 'PI_485064624007_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [-0.671366, 0.024306, -10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663], [0.671366, -0.024306, 10.853663]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3512, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_248354570747_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_248354570747_000\" }', 'op': SON([('q', {'short-id': 'PI_656634124113_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_762867025743_000'}, '$setOnInsert': {'short-id': 'PI_248354570747_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [0.158063, 0.003864, -10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772], [-0.158063, -0.003864, 10.838772]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3515, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_870882754787_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_870882754787_000\" }', 'op': SON([('q', {'short-id': 'PI_464058090028_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_657754333008_000'}, '$setOnInsert': {'short-id': 'PI_870882754787_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [0.002742, 0.040059, -10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169], [-0.002742, -0.040059, 10.875169]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3518, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_386302057330_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_386302057330_000\" }', 'op': SON([('q', {'short-id': 'PI_107965380541_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_184654822631_000'}, '$setOnInsert': {'short-id': 'PI_386302057330_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [-0.979671, 0.032916, -10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898], [0.979671, -0.032916, 10.876898]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3521, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_112089859738_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_112089859738_000\" }', 'op': SON([('q', {'short-id': 'PI_431253453520_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_566706787657_000'}, '$setOnInsert': {'short-id': 'PI_112089859738_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.138044, 0.023899, -11.008601], [3.138044, 0.023899, -11.008601], [3.138044, 0.023899, -11.008601], [3.138044, 0.023899, -11.008601], [-3.138044, -0.023899, 11.008601], [-3.138044, -0.023899, 11.008601], [-3.138044, -0.023899, 11.008601], [-3.138044, -0.023899, 11.008601]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3524, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_266671367997_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_266671367997_000\" }', 'op': SON([('q', {'short-id': 'PI_761887150688_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_876987432826_000'}, '$setOnInsert': {'short-id': 'PI_266671367997_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.721909, 0.014321, -10.965696], [2.721909, 0.014321, -10.965696], [2.721909, 0.014321, -10.965696], [2.721909, 0.014321, -10.965696], [-2.721909, -0.014321, 10.965696], [-2.721909, -0.014321, 10.965696], [-2.721909, -0.014321, 10.965696], [-2.721909, -0.014321, 10.965696]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3527, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_609369673100_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_609369673100_000\" }', 'op': SON([('q', {'short-id': 'PI_100493982253_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_262995194886_000'}, '$setOnInsert': {'short-id': 'PI_609369673100_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.214477, 0.013159, -11.135127], [4.214477, 0.013159, -11.135127], [4.214477, 0.013159, -11.135127], [4.214477, 0.013159, -11.135127], [-4.214477, -0.013159, 11.135127], [-4.214477, -0.013159, 11.135127], [-4.214477, -0.013159, 11.135127], [-4.214477, -0.013159, 11.135127]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3530, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_367785790878_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_367785790878_000\" }', 'op': SON([('q', {'short-id': 'PI_418074667251_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_792733565336_000'}, '$setOnInsert': {'short-id': 'PI_367785790878_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.915931, 0.006606, -11.095965], [3.915931, 0.006606, -11.095965], [3.915931, 0.006606, -11.095965], [3.915931, 0.006606, -11.095965], [-3.915931, -0.006606, 11.095965], [-3.915931, -0.006606, 11.095965], [-3.915931, -0.006606, 11.095965], [-3.915931, -0.006606, 11.095965]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3533, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_101742744510_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_101742744510_000\" }', 'op': SON([('q', {'short-id': 'PI_568342869286_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_110700388273_000'}, '$setOnInsert': {'short-id': 'PI_101742744510_000', 'type': 'atomic-forces', 'atomic-forces': 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'PI_106523618271_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [-3.865391, 0.029376, -11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814], [3.865391, -0.029376, 11.094814]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3539, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_762772197773_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_762772197773_000\" }', 'op': SON([('q', {'short-id': 'PI_126636322002_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_970040040478_000'}, '$setOnInsert': {'short-id': 'PI_762772197773_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[4.402605, 0.016306, -11.161031], [4.402605, 0.016306, -11.161031], [4.402605, 0.016306, -11.161031], [4.402605, 0.016306, -11.161031], [-4.402605, -0.016306, 11.161031], [-4.402605, -0.016306, 11.161031], [-4.402605, -0.016306, 11.161031], [-4.402605, -0.016306, 11.161031]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3542, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_194948930379_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_194948930379_000\" }', 'op': SON([('q', {'short-id': 'PI_100807599640_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_191675655383_000'}, '$setOnInsert': {'short-id': 'PI_194948930379_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [-0.025619, 0.006253, -10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494], [0.025619, -0.006253, 10.838494]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3545, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128954464427_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128954464427_000\" }', 'op': SON([('q', {'short-id': 'PI_753469215856_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_561753639313_000'}, '$setOnInsert': {'short-id': 'PI_128954464427_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [0.212848, 0.030675, -10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774], [-0.212848, -0.030675, 10.857774]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3548, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_748071988360_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_748071988360_000\" }', 'op': SON([('q', {'short-id': 'PI_257392402939_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_321362434181_000'}, '$setOnInsert': {'short-id': 'PI_748071988360_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [-0.928604, 0.024233, -10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456], [0.928604, -0.024233, 10.860456]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3551, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128326943961_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128326943961_000\" }', 'op': SON([('q', {'short-id': 'PI_125568998202_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_126673241175_000'}, '$setOnInsert': {'short-id': 'PI_128326943961_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [1.74264, 0.019307, -10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433], [-1.74264, -0.019307, 10.893433]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3554, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_483391045594_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_483391045594_000\" }', 'op': SON([('q', {'short-id': 'PI_538412335916_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123177420347_000'}, '$setOnInsert': {'short-id': 'PI_483391045594_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [-0.29391, 0.034143, -10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666], [0.29391, -0.034143, 10.865666]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3557, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_734613290926_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_734613290926_000\" }', 'op': SON([('q', {'short-id': 'PI_322592013511_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_936217589978_000'}, '$setOnInsert': {'short-id': 'PI_734613290926_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [0.389133, 0.002915, -10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451], [-0.389133, -0.002915, 10.746451]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3560, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_701761231322_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_701761231322_000\" }', 'op': SON([('q', {'short-id': 'PI_121240128593_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_750615726910_000'}, '$setOnInsert': {'short-id': 'PI_701761231322_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[1.509216, 0.028072, -10.888333], [1.509216, 0.028072, -10.888333], [1.509216, 0.028072, -10.888333], [1.509216, 0.028072, -10.888333], [-1.509216, -0.028072, 10.888333], [-1.509216, -0.028072, 10.888333], [-1.509216, -0.028072, 10.888333], [-1.509216, -0.028072, 10.888333]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_460917917691_000'}, '$setOnInsert': {'short-id': 'PI_693559291436_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.882311, 0.027069, -10.862923], [-0.882311, 0.027069, -10.862923], [-0.882311, 0.027069, -10.862923], [-0.882311, 0.027069, -10.862923], [0.882311, -0.027069, 10.862923], [0.882311, -0.027069, 10.862923], [0.882311, -0.027069, 10.862923], [0.882311, -0.027069, 10.862923]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3587, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_128547347636_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_128547347636_000\" }', 'op': SON([('q', {'short-id': 'PI_403965247131_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_736364638361_000'}, '$setOnInsert': {'short-id': 'PI_128547347636_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [-4.79694, 0.041686, -11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375], [4.79694, -0.041686, 11.228375]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3590, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_674068216140_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_674068216140_000\" }', 'op': SON([('q', {'short-id': 'PI_110546567059_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_125982958742_000'}, '$setOnInsert': {'short-id': 'PI_674068216140_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [3.632887, 0.001314, -11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091], [-3.632887, -0.001314, 11.061091]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3593, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_560599323796_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_560599323796_000\" }', 'op': SON([('q', {'short-id': 'PI_207170980164_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_646434292623_000'}, '$setOnInsert': {'short-id': 'PI_560599323796_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.408084, 0.027056, -10.852802], [-0.408084, 0.027056, -10.852802], [-0.408084, 0.027056, -10.852802], [-0.408084, 0.027056, -10.852802], [0.408084, -0.027056, 10.852802], [0.408084, -0.027056, 10.852802], [0.408084, -0.027056, 10.852802], [0.408084, -0.027056, 10.852802]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3596, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_480489507621_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_480489507621_000\" }', 'op': SON([('q', {'short-id': 'PI_540288559993_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_803923738422_000'}, '$setOnInsert': {'short-id': 'PI_480489507621_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.121685, 0.027297, -10.924386], [-2.121685, 0.027297, -10.924386], [-2.121685, 0.027297, -10.924386], [-2.121685, 0.027297, -10.924386], [2.121685, -0.027297, 10.924386], [2.121685, -0.027297, 10.924386], [2.121685, -0.027297, 10.924386], [2.121685, -0.027297, 10.924386]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3599, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_766260695146_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_766260695146_000\" }', 'op': SON([('q', {'short-id': 'PI_949744846108_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_128668436258_000'}, '$setOnInsert': {'short-id': 'PI_766260695146_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [2.588607, 0.020024, -10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159], [-2.588607, -0.020024, 10.955159]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3602, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_746816393791_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_746816393791_000\" }', 'op': SON([('q', {'short-id': 'PI_827545332359_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_519296317988_000'}, '$setOnInsert': {'short-id': 'PI_746816393791_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [-5.45661, 0.045529, -11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184], [5.45661, -0.045529, 11.332184]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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0.030979, -10.864852], [-0.66328, 0.030979, -10.864852], [-0.66328, 0.030979, -10.864852], [0.66328, -0.030979, 10.864852], [0.66328, -0.030979, 10.864852], [0.66328, -0.030979, 10.864852], [0.66328, -0.030979, 10.864852]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3617, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_575540331993_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_575540331993_000\" }', 'op': SON([('q', {'short-id': 'PI_730902200076_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122741437472_000'}, '$setOnInsert': {'short-id': 'PI_575540331993_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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'CO_974277381805_000'}, '$setOnInsert': {'short-id': 'PI_495872653534_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.017969, 0.027408, -10.850644], [0.017969, 0.027408, -10.850644], [0.017969, 0.027408, -10.850644], [0.017969, 0.027408, -10.850644], [-0.017969, -0.027408, 10.850644], [-0.017969, -0.027408, 10.850644], [-0.017969, -0.027408, 10.850644], [-0.017969, -0.027408, 10.850644]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3626, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_676766182444_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_676766182444_000\" }', 'op': SON([('q', {'short-id': 'PI_242736978592_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_595991774411_000'}, '$setOnInsert': {'short-id': 'PI_676766182444_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-3.036625, 0.031475, -11.005613], [-3.036625, 0.031475, -11.005613], [-3.036625, 0.031475, -11.005613], [-3.036625, 0.031475, -11.005613], [3.036625, -0.031475, 11.005613], [3.036625, -0.031475, 11.005613], [3.036625, -0.031475, 11.005613], [3.036625, -0.031475, 11.005613]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3629, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_127125764029_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_127125764029_000\" }', 'op': SON([('q', {'short-id': 'PI_607511916053_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_598061235769_000'}, '$setOnInsert': {'short-id': 'PI_127125764029_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.010791, 0.005787, -10.90793], [2.010791, 0.005787, -10.90793], [2.010791, 0.005787, -10.90793], [2.010791, 0.005787, -10.90793], [-2.010791, -0.005787, 10.90793], [-2.010791, -0.005787, 10.90793], [-2.010791, -0.005787, 10.90793], [-2.010791, -0.005787, 10.90793]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3632, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_900113315396_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_900113315396_000\" }', 'op': SON([('q', {'short-id': 'PI_125991319290_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_731881488108_000'}, '$setOnInsert': {'short-id': 'PI_900113315396_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-1.31295, 0.032621, -10.888286], [-1.31295, 0.032621, -10.888286], [-1.31295, 0.032621, -10.888286], [-1.31295, 0.032621, -10.888286], [1.31295, -0.032621, 10.888286], [1.31295, -0.032621, 10.888286], [1.31295, -0.032621, 10.888286], [1.31295, -0.032621, 10.888286]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3635, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113423373668_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113423373668_000\" }', 'op': SON([('q', {'short-id': 'PI_275829382619_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_118938640763_000'}, '$setOnInsert': {'short-id': 'PI_113423373668_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [-4.038208, 0.035663, -11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111], [4.038208, -0.035663, 11.121111]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3638, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_243367349145_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_243367349145_000\" }', 'op': SON([('q', {'short-id': 'PI_722454277387_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_751315136456_000'}, '$setOnInsert': {'short-id': 'PI_243367349145_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.429586, 0.041186, -10.966273], [-2.429586, 0.041186, -10.966273], [-2.429586, 0.041186, -10.966273], [-2.429586, 0.041186, -10.966273], [2.429586, -0.041186, 10.966273], [2.429586, -0.041186, 10.966273], [2.429586, -0.041186, 10.966273], [2.429586, -0.041186, 10.966273]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3641, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_241853612554_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_241853612554_000\" }', 'op': SON([('q', {'short-id': 'PI_445590133859_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_420016613672_000'}, '$setOnInsert': {'short-id': 'PI_241853612554_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-2.378591, 0.040319, -10.961317], [-2.378591, 0.040319, -10.961317], [-2.378591, 0.040319, -10.961317], [-2.378591, 0.040319, -10.961317], [2.378591, -0.040319, 10.961317], [2.378591, -0.040319, 10.961317], [2.378591, -0.040319, 10.961317], [2.378591, -0.040319, 10.961317]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3644, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104314456820_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_104314456820_000\" }', 'op': SON([('q', {'short-id': 'PI_522046028274_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_768235201286_000'}, '$setOnInsert': {'short-id': 'PI_104314456820_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [2.691669, 0.016932, -10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381], [-2.691669, -0.016932, 10.963381]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': 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11.068271]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:19Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 3650, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_396502449774_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_396502449774_000\" }', 'op': SON([('q', {'short-id': 'PI_944958276969_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_554730864538_000'}, '$setOnInsert': {'short-id': 'PI_396502449774_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.71625, 0.027159, -10.858352], [0.71625, 0.027159, -10.858352], [0.71625, 0.027159, -10.858352], [0.71625, 0.027159, -10.858352], [-0.71625, -0.027159, 10.858352], [-0.71625, -0.027159, 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_981581760156_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_981581760156_000\" }', 'op': SON([('q', {'short-id': 'PI_121556812914_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_104310814624_000'}, '$setOnInsert': {'short-id': 'PI_981581760156_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5198, 'code': 11000, 'keyPattern': {'short-id': 1}, 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'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_745815545846_000\" }', 'op': SON([('q', {'short-id': 'PI_361733746285_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_107221486884_000'}, '$setOnInsert': {'short-id': 'PI_745815545846_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5204, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_515710223858_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_515710223858_000\" }', 'op': SON([('q', {'short-id': 'PI_307685631533_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_748539557463_000'}, '$setOnInsert': {'short-id': 'PI_515710223858_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5207, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_106865559127_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_106865559127_000\" }', 'op': SON([('q', {'short-id': 'PI_738540561780_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122673531261_000'}, '$setOnInsert': {'short-id': 'PI_106865559127_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5210, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_486254841570_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_486254841570_000\" }', 'op': SON([('q', {'short-id': 'PI_728939641027_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_159917020813_000'}, '$setOnInsert': {'short-id': 'PI_486254841570_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5213, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_749022057281_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_749022057281_000\" }', 'op': SON([('q', {'short-id': 'PI_833419426529_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_860654609059_000'}, '$setOnInsert': {'short-id': 'PI_749022057281_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5216, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_568560947300_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_568560947300_000\" }', 'op': SON([('q', {'short-id': 'PI_518143079830_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 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'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_961828175748_000'}, '$setOnInsert': {'short-id': 'PI_653461673913_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5330, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_380487099099_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_380487099099_000\" }', 'op': SON([('q', {'short-id': 'PI_320453198959_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_685645927014_000'}, '$setOnInsert': {'short-id': 'PI_380487099099_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5333, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_275642492761_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_275642492761_000\" }', 'op': SON([('q', {'short-id': 'PI_231212370746_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': 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('upsert', True), ('hint', 'short-id')])}, {'index': 5360, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_111296202702_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_111296202702_000\" }', 'op': SON([('q', {'short-id': 'PI_311121848526_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_722862457157_000'}, '$setOnInsert': {'short-id': 'PI_111296202702_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5363, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_202577221715_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_202577221715_000\" }', 'op': SON([('q', {'short-id': 'PI_656192504099_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_133537740948_000'}, '$setOnInsert': {'short-id': 'PI_202577221715_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5366, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_119519013593_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_119519013593_000\" }', 'op': SON([('q', {'short-id': 'PI_130319720644_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_118159298767_000'}, '$setOnInsert': {'short-id': 'PI_119519013593_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5369, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_106297304082_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_106297304082_000\" }', 'op': SON([('q', {'short-id': 'PI_112242846176_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_224936655804_000'}, '$setOnInsert': {'short-id': 'PI_106297304082_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5372, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_985548408039_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_985548408039_000\" }', 'op': SON([('q', {'short-id': 'PI_175352578826_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_857145065402_000'}, '$setOnInsert': {'short-id': 'PI_985548408039_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5375, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_813510556502_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_813510556502_000\" }', 'op': SON([('q', {'short-id': 'PI_544854186610_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_549451727850_000'}, '$setOnInsert': {'short-id': 'PI_813510556502_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5378, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_843490901374_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_843490901374_000\" }', 'op': SON([('q', {'short-id': 'PI_111125146979_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_805540177206_000'}, '$setOnInsert': {'short-id': 'PI_843490901374_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5381, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_132750496882_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_132750496882_000\" }', 'op': SON([('q', {'short-id': 'PI_467959045451_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_255197074370_000'}, '$setOnInsert': {'short-id': 'PI_132750496882_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5384, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_187525668641_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_187525668641_000\" }', 'op': SON([('q', {'short-id': 'PI_801521401180_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_712172967990_000'}, '$setOnInsert': {'short-id': 'PI_187525668641_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5387, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_101522811625_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_101522811625_000\" }', 'op': SON([('q', {'short-id': 'PI_752445743795_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_122840919371_000'}, '$setOnInsert': {'short-id': 'PI_101522811625_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5390, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_543137928964_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_543137928964_000\" }', 'op': SON([('q', {'short-id': 'PI_978446117395_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_794107120128_000'}, '$setOnInsert': {'short-id': 'PI_543137928964_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5393, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_132355393078_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_132355393078_000\" }', 'op': SON([('q', {'short-id': 'PI_472257770165_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_559907166928_000'}, '$setOnInsert': {'short-id': 'PI_132355393078_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5396, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_479098280874_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_479098280874_000\" }', 'op': SON([('q', {'short-id': 'PI_105948384617_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_117626595409_000'}, '$setOnInsert': {'short-id': 'PI_479098280874_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5399, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_602067330747_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_602067330747_000\" }', 'op': SON([('q', {'short-id': 'PI_104640995751_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_796990293309_000'}, '$setOnInsert': {'short-id': 'PI_602067330747_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5402, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_411738321663_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_411738321663_000\" }', 'op': SON([('q', {'short-id': 'PI_682634572647_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_942967820017_000'}, '$setOnInsert': {'short-id': 'PI_411738321663_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5405, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_447564991339_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_447564991339_000\" }', 'op': SON([('q', {'short-id': 'PI_430590916612_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_873371774079_000'}, '$setOnInsert': {'short-id': 'PI_447564991339_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5408, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_174123544707_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_174123544707_000\" }', 'op': SON([('q', {'short-id': 'PI_591031725389_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_111814478486_000'}, '$setOnInsert': {'short-id': 'PI_174123544707_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5411, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_199478958054_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_199478958054_000\" }', 'op': SON([('q', {'short-id': 'PI_130559110447_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_570140877397_000'}, '$setOnInsert': {'short-id': 'PI_199478958054_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5414, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_203202321786_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_203202321786_000\" }', 'op': SON([('q', {'short-id': 'PI_120386810274_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_514828785891_000'}, '$setOnInsert': {'short-id': 'PI_203202321786_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5417, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_164487568285_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_164487568285_000\" }', 'op': SON([('q', {'short-id': 'PI_648527670052_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_886496857322_000'}, '$setOnInsert': {'short-id': 'PI_164487568285_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5420, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113792367014_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113792367014_000\" }', 'op': SON([('q', {'short-id': 'PI_470867843297_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_625498492434_000'}, '$setOnInsert': {'short-id': 'PI_113792367014_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5423, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_217315777908_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_217315777908_000\" }', 'op': SON([('q', {'short-id': 'PI_998839696155_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_909256825929_000'}, '$setOnInsert': {'short-id': 'PI_217315777908_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5426, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_767844117372_000'}, 'errmsg': 'E11000 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\"PI_484499222929_000\" }', 'op': SON([('q', {'short-id': 'PI_108835507054_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_465208414837_000'}, '$setOnInsert': {'short-id': 'PI_484499222929_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5435, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_627613883225_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_627613883225_000\" }', 'op': SON([('q', {'short-id': 'PI_415335016125_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_687522155763_000'}, '$setOnInsert': {'short-id': 'PI_627613883225_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5438, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_925799800459_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_925799800459_000\" }', 'op': SON([('q', {'short-id': 'PI_117122925676_000'}), ('u', {'$addToSet': {'methods': 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'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_829814373070_000'}, '$setOnInsert': {'short-id': 'PI_121463575726_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5444, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_704900280222_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_704900280222_000\" }', 'op': SON([('q', {'short-id': 'PI_959709967357_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': 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'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5456, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_337915062565_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_337915062565_000\" }', 'op': SON([('q', {'short-id': 'PI_604983065421_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_208985154324_000'}, '$setOnInsert': {'short-id': 'PI_337915062565_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 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{'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5468, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_990092076237_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_990092076237_000\" }', 'op': SON([('q', {'short-id': 'PI_501650676208_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_121558819492_000'}, '$setOnInsert': {'short-id': 'PI_990092076237_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), 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'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_670172029259_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_670172029259_000\" }', 'op': SON([('q', {'short-id': 'PI_196273442576_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_892234162367_000'}, '$setOnInsert': {'short-id': 'PI_670172029259_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5477, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_536267739627_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_536267739627_000\" }', 'op': SON([('q', {'short-id': 'PI_937396343092_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_106366480725_000'}, '$setOnInsert': {'short-id': 'PI_536267739627_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5480, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_593836492073_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_593836492073_000\" }', 'op': SON([('q', {'short-id': 'PI_107952685270_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_175216056355_000'}, '$setOnInsert': {'short-id': 'PI_593836492073_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5483, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_107851516326_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_107851516326_000\" }', 'op': SON([('q', {'short-id': 'PI_110856781698_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_955517142352_000'}, '$setOnInsert': {'short-id': 'PI_107851516326_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5486, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_935640310395_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_935640310395_000\" }', 'op': SON([('q', {'short-id': 'PI_871803912226_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_738819251051_000'}, '$setOnInsert': {'short-id': 'PI_935640310395_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5489, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_113307839455_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_113307839455_000\" }', 'op': SON([('q', {'short-id': 'PI_116396860129_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_288167321476_000'}, '$setOnInsert': {'short-id': 'PI_113307839455_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5492, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_714921896575_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_714921896575_000\" }', 'op': SON([('q', {'short-id': 'PI_129956798854_000'}), ('u', {'$addToSet': 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'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5510, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_365909672133_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_365909672133_000\" }', 'op': SON([('q', {'short-id': 'PI_998164291646_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_506442008376_000'}, '$setOnInsert': {'short-id': 'PI_365909672133_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 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[0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5516, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_115952203980_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115952203980_000\" }', 'op': SON([('q', {'short-id': 'PI_287944208563_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_185595728582_000'}, '$setOnInsert': {'short-id': 'PI_115952203980_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5519, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_699298378811_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_699298378811_000\" }', 'op': SON([('q', {'short-id': 'PI_656668086360_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_618825324591_000'}, '$setOnInsert': {'short-id': 'PI_699298378811_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': 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('upsert', True), ('hint', 'short-id')])}, {'index': 5525, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_117514208073_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_117514208073_000\" }', 'op': SON([('q', {'short-id': 'PI_107054377120_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_444697237350_000'}, '$setOnInsert': {'short-id': 'PI_117514208073_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5528, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_115963153584_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_115963153584_000\" }', 'op': SON([('q', {'short-id': 'PI_637040956032_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_332256706034_000'}, '$setOnInsert': {'short-id': 'PI_115963153584_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5531, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_130197903985_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_130197903985_000\" }', 'op': SON([('q', {'short-id': 'PI_796356937370_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_108210520696_000'}, '$setOnInsert': {'short-id': 'PI_130197903985_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5534, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_395717418799_000'}, 'errmsg': 'E11000 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}', 'op': SON([('q', {'short-id': 'PI_106504257722_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_177477130743_000'}, '$setOnInsert': {'short-id': 'PI_407179469483_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5543, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_627034609071_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_627034609071_000\" }', 'op': SON([('q', {'short-id': 'PI_125459138039_000'}), 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('upsert', True), ('hint', 'short-id')])}, {'index': 5579, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307298985273_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307298985273_000\" }', 'op': SON([('q', {'short-id': 'PI_106044677068_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_119398901485_000'}, '$setOnInsert': {'short-id': 'PI_307298985273_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5582, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_307495953740_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_307495953740_000\" }', 'op': SON([('q', {'short-id': 'PI_117932068104_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_608935916900_000'}, '$setOnInsert': {'short-id': 'PI_307495953740_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, -0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, 0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, 0.0], [0.0, -0.0, -0.0], [0.0, -0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5585, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_903627910771_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_903627910771_000\" }', 'op': SON([('q', {'short-id': 'PI_135166682566_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_123953411542_000'}, '$setOnInsert': {'short-id': 'PI_903627910771_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[-0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.0], [0.0, -0.0, 0.0], [0.0, 0.0, -0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5588, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_104975250984_000'}, 'errmsg': 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'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, -0.0, 0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, -0.0, 0.0], [-0.0, 0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5618, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_263348470566_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_263348470566_000\" }', 'op': SON([('q', {'short-id': 'PI_659855579128_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_850058625729_000'}, '$setOnInsert': {'short-id': 'PI_263348470566_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': 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11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 'PI_925630510262_000'}, 'errmsg': 'E11000 duplicate key error collection: colabfit2.property_instances index: short-id dup key: { short-id: \"PI_925630510262_000\" }', 'op': SON([('q', {'short-id': 'PI_210482785768_000'}), ('u', {'$addToSet': {'methods': {'$each': ['VASP']}, 'labels': {'$each': ['PBE', 'LDA']}, 'relationships.property_settings': {'$each': ['PS_105502058082_000']}, 'relationships.configurations': 'CO_907340618444_000'}, '$setOnInsert': {'short-id': 'PI_925630510262_000', 'type': 'atomic-forces', 'atomic-forces': {'forces': {'source-value': [[0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [-0.0, -0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, -0.0, 0.0]], 'source-unit': 'eV/Ang'}}}, '$set': {'last_modified': '2022-06-06T15:58:20Z'}}), ('multi', False), ('upsert', True), ('hint', 'short-id')])}, {'index': 5642, 'code': 11000, 'keyPattern': {'short-id': 1}, 'keyValue': {'short-id': 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ObjectId('629e6a70059cdfec36c1751a')}, {'index': 5674, '_id': ObjectId('629e6a70059cdfec36c1751b')}, {'index': 5676, '_id': ObjectId('629e6a70059cdfec36c1751d')}, {'index': 5677, '_id': ObjectId('629e6a70059cdfec36c1751e')}, {'index': 5679, '_id': ObjectId('629e6a70059cdfec36c17520')}, {'index': 5680, '_id': ObjectId('629e6a70059cdfec36c17521')}]}" + ] + } + ], "source": [ "ids = list(client.insert_data(\n", " configurations,\n", @@ -334,7 +403,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.10" + "version": "3.8.11" } }, "nbformat": 4, diff --git a/colabfit/examples/definitions/atomic-forces.json b/colabfit/examples/definitions/atomic-forces.json index 4f78dac..cffa655 100644 --- a/colabfit/examples/definitions/atomic-forces.json +++ b/colabfit/examples/definitions/atomic-forces.json @@ -13,4 +13,4 @@ "required": false, "description": "The [x,y,z] components of the force on each particle." } -} \ No newline at end of file +} diff --git a/colabfit/examples/definitions/neighbor-information.json b/colabfit/examples/definitions/neighbor-information.json new file mode 100644 index 0000000..94148ae --- /dev/null +++ b/colabfit/examples/definitions/neighbor-information.json @@ -0,0 +1,34 @@ +{ + "property-id": "tag:staff@noreply.colabfit.org,2022-05-30:property/neighbor-information", + "property-name": "neighbor-information", + "property-title": "Neighbor list information", + "property-description": "The vectors pointing from each atom to each of its neighbors within a cutoff.", + "cutoff": { + "type": "float", + "has-unit": true, + "extent": [], + "required": true, + "description": "The cutoff distance used for constructing the neighbor list." + }, + "max-nneigh": { + "type": "float", + "has-unit": false, + "extent": [], + "required": true, + "description": "The maximum allowed number of neighbors" + }, + "neighbor-vectors": { + "type": "float", + "has-unit": true, + "extent": [":", ":", 3], + "required": true, + "description": "The vectors pointing from each atom to each of its neighbors. Padded to have the shape (natoms, , 3)." + }, + "neighbor-ids": { + "type": "int", + "has-unit": false, + "extent": [":", ":"], + "required": true, + "description": "The IDs of the neighbors for each atom. Padded to have the shape (natoms, 1+)." + } +} diff --git a/colabfit/examples/definitions/potential-energy.json b/colabfit/examples/definitions/potential-energy.json index 19723ea..41a410e 100644 --- a/colabfit/examples/definitions/potential-energy.json +++ b/colabfit/examples/definitions/potential-energy.json @@ -24,4 +24,4 @@ "required": false, "description": "If provided, then \"energy\" is the energy (either of the whole system, or per-atom) LESS the energy of a reference configuration (E = E_0 - E_reference). Note that \"reference-energy\" is just provided for documentation, and that \"energy\" should already have this value subtracted off. The reference energy must have the same units as \"energy\"." } -} \ No newline at end of file +} diff --git a/colabfit/examples/definitions/structure-vectors.json b/colabfit/examples/definitions/structure-vectors.json new file mode 100644 index 0000000..5dc883b --- /dev/null +++ b/colabfit/examples/definitions/structure-vectors.json @@ -0,0 +1,55 @@ +{ + "property-id": "tag:staff@noreply.colabfit.org,2022-05-30:property/structure-vectors", + "property-name": "structure-vectors", + "property-title": "Structure vector descriptors", + "property-description": "The structure vector descriptors for each atom.", + "number-of-knots": { + "type": "int", + "has-unit": false, + "extent": [], + "required": true, + "description": "The number of knots used for the splines. Assumed to be uniformly-spaced between inner/outer cutoff" + }, + "inner-boundary-condition": { + "type": "string", + "has-unit": false, + "extent": [], + "required": true, + "description": "The boundary condition used for the left-most knot. Must be 'fixed' or 'natural'." + }, + "outer-boundary-condition": { + "type": "string", + "has-unit": false, + "extent": [], + "required": true, + "description": "The boundary condition used for the left-most knot. Must be 'fixed' or 'natural'." + }, + "inner-cutoff": { + "type": "float", + "has-unit": true, + "extent": [], + "required": true, + "description": "The position of the left-most knot of the radial splines." + }, + "outer-cutoff": { + "type": "float", + "has-unit": true, + "extent": [], + "required": true, + "description": "The position of the right-most knot of the radial splines." + }, + "two-body": { + "type": "float", + "has-unit": false, + "extent": [":", ":"], + "required": true, + "description": "Structure vectors corresponding to the pair interactions." + }, + "three-body": { + "type": "float", + "has-unit": false, + "extent": [":", ":"], + "required": true, + "description": "Structure vectors corresponding to the triplet interactions." + } +} diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index 90e0099..340bbad 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -224,7 +224,6 @@ def test_add_then_update_with_changes_config(self): ) - def test_add_configs_props_diff_def(self): with tempfile.TemporaryFile() as tmpfile: @@ -317,6 +316,99 @@ def test_add_configs_props_diff_def(self): np.testing.assert_allclose(a1, a2) + def test_props_default_value(self): + with tempfile.TemporaryFile() as tmpfile: + + database = MongoDatabase(self.database_name, drop_database=True,configuration_type=AtomicConfiguration) + + returns = build_n(10) + + images = returns[0] + energies = returns[1] + stress = returns[2] + names = returns[3] + nd_same_shape = returns[4] + nd_diff_shape = returns[5] + forces = returns[6] + nd_same_shape_arr = returns[7] + nd_diff_shape_arr = returns[8] + + database.insert_property_definition( + { + 'property-id': 'tag:dummy@email.com,0000-00-00:property/default', + 'property-name': 'default', + 'property-title': 'A default property used for testing', + 'property-description': 'A description of the property', + 'energy': {'type': 'float', 'has-unit': True, 'extent': [], 'required': True, 'description': 'empty'}, + 'stress': {'type': 'float', 'has-unit': True, 'extent': [6], 'required': True, 'description': 'empty'}, + 'name': {'type': 'string', 'has-unit': False, 'extent': [], 'required': True, 'description': 'empty'}, + 'nd-same-shape': {'type': 'float', 'has-unit': True, 'extent': [2,3,5], 'required': True, 'description': 'empty'}, + 'nd-diff-shapes': {'type': 'float', 'has-unit': True, 'extent': [":", ":", ":"], 'required': True, 'description': 'empty'}, + 'forces': {'type': 'float', 'has-unit': True, 'extent': [":", 3], 'required': True, 'description': 'empty'}, + 'nd-same-shape-arr': {'type': 'float', 'has-unit': True, 'extent': [':', 2, 3], 'required': True, 'description': 'empty'}, + 'nd-diff-shapes-arr': {'type': 'float', 'has-unit': True, 'extent': [':', ':', ':'], 'required': True, 'description': 'empty'}, + } + ) + + property_map = { + 'default': [{ + 'energy': {'value': 0.1, 'units': 'eV'}, + 'stress': {'field': 'dft-stress', 'units': 'GPa'}, + 'name': {'field': 'name', 'units': None}, + 'nd-same-shape': {'field': 'nd-same-shape', 'units': 'eV'}, + 'nd-diff-shapes': {'field': 'nd-diff-shapes', 'units': 'eV'}, + 'forces': {'field': 'dft-forces', 'units': 'eV/Ang'}, + 'nd-same-shape-arr': {'field': 'nd-same-shape-arr', 'units': 'eV/Ang'}, + 'nd-diff-shapes-arr': {'field': 'nd-diff-shapes-arr', 'units': 'eV/Ang'}, + }] + } + + for img in images: + img.info['dft-energy'] = img.info['energy'] + img.info['dft-stress'] = img.info['stress'] + img.arrays['dft-forces'] = img.arrays['forces'] + + del img.info['energy'] + del img.info['stress'] + del img.arrays['forces'] + + list(zip(*database.insert_data( + images, property_map=property_map + ))) + + np.testing.assert_allclose( + database.get_data('property_instances', 'default.energy', ravel=True), + # np.hstack(energies) + [0.1]*len(energies) + ) + np.testing.assert_allclose( + database.get_data('property_instances', 'default.stress', ravel=True), + np.hstack(stress) + ) + decoded_names = database.get_data('property_instances', 'default.name', ravel=True) + decoded_names = decoded_names.tolist() + assert decoded_names == names + np.testing.assert_allclose( + database.get_data('property_instances', 'default.nd-same-shape', ravel=True), + np.concatenate(nd_same_shape).ravel() + ) + data = database.get_data('property_instances', 'default.nd-diff-shapes') + for a1, a2 in zip(data, nd_diff_shape): + np.testing.assert_allclose(a1, a2) + + np.testing.assert_allclose( + database.get_data('property_instances', 'default.forces', concatenate=True), + np.concatenate(forces) + ) + np.testing.assert_allclose( + database.get_data('property_instances', 'default.nd-same-shape-arr', concatenate=True), + np.concatenate(nd_same_shape_arr) + ) + data = database.get_data('property_instances', 'default.nd-diff-shapes-arr') + for a1, a2 in zip(data, nd_diff_shape_arr): + np.testing.assert_allclose(a1, a2) + + def test_add_then_update_with_properties_with_change(self): with tempfile.TemporaryFile() as tmpfile: diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index e157f5a..561f8d8 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -514,9 +514,10 @@ def _insert_data_generator( expected_keys = { pname: [set( - pmap[f]['field'] if 'field' in pmap[f] else None + pmap[f]['field'] for f in property_definitions[pname].keys() - ignore_keys if property_definitions[pname][f]['required'] + and 'field' in pmap[f] ) for pmap in property_map[pname]] for pname in property_map } @@ -791,10 +792,10 @@ def _insert_data( expected_keys = { pname: [set( - # property_map[pname][f]['field'] - pmap[f]['field'] if 'field' in pmap[f] else None + pmap[f]['field'] for f in property_definitions[pname].keys() - ignore_keys if property_definitions[pname][f]['required'] + and 'field' in pmap[f] ) for pmap in property_map[pname]] for pname in property_map } diff --git a/colabfit/tools/property.py b/colabfit/tools/property.py index f9ae33a..a19211e 100644 --- a/colabfit/tools/property.py +++ b/colabfit/tools/property.py @@ -389,7 +389,10 @@ def from_definition( update_edn_with_conf(instance, configuration) for key, val in property_map.items(): - if val['field'] in configuration.info: + if 'value' in val: + # Default value provided + data = val['value'] + elif val['field'] in configuration.info: data = configuration.info[val['field']] elif val['field'] in configuration.arrays: data = configuration.arrays[val['field']] From dc161a76eaa13815bb637cdbccc286f657e30b0f Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Thu, 9 Jun 2022 11:37:32 -0500 Subject: [PATCH 17/27] Checkpointing debugging work --- colabfit/__init__.py | 1 + colabfit/tools/database.py | 67 ++++++++++++++++++++++++-------------- 2 files changed, 44 insertions(+), 24 deletions(-) diff --git a/colabfit/__init__.py b/colabfit/__init__.py index 4644599..bd46256 100644 --- a/colabfit/__init__.py +++ b/colabfit/__init__.py @@ -19,6 +19,7 @@ _PROPSETTINGS_COLLECTION = 'property_settings' _CONFIGSETS_COLLECTION = 'configuration_sets' _DATASETS_COLLECTION = 'datasets' +_COUNTERS_COLLECTION = 'counters' SHORT_ID_STRING_NAME = 'short-id' EXTENDED_ID_STRING_NAME = 'extended-id' diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 1cd12a2..fce37ee 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -27,13 +27,14 @@ from kim_property.definition import check_property_definition from kim_property.definition import PROPERTY_ID as VALID_KIM_ID from kim_property.create import KIM_PROPERTIES -from django.utils.crypto import get_random_string +# from django.utils.crypto import get_random_string from colabfit import ( HASH_LENGTH, HASH_SHIFT, ID_FORMAT_STRING, _CONFIGS_COLLECTION, _PROPS_COLLECTION, _PROPSETTINGS_COLLECTION, _CONFIGSETS_COLLECTION, _PROPDEFS_COLLECTION, _DATASETS_COLLECTION, + _COUNTERS_COLLECTION, ATOMS_NAME_FIELD, ATOMS_LABELS_FIELD, ATOMS_LAST_MODIFIED_FIELD, MAX_STRING_LENGTH, STRING_DTYPE_SPECIFIER, @@ -258,6 +259,7 @@ def __init__( if drop_database: self.drop_database(database_name) + self.counters = self[database_name][_COUNTERS_COLLECTION] self.configurations = self[database_name][_CONFIGS_COLLECTION] self.property_instances = self[database_name][_PROPS_COLLECTION] self.property_definitions = self[database_name][_PROPDEFS_COLLECTION] @@ -303,17 +305,20 @@ def __init__( self.nprocs = nprocs - for col in [self.configurations,self.property_instances,self.property_definitions, - self.property_settings,self.configuration_sets,self.datasets]: - result = list(col.find({'_counter':{'$exists': True}})) + for col in [ + self.configurations, self.property_instances, + self.property_settings, self.configuration_sets, self.datasets + ]: + + result = list(self.counters.find({col.name: {'$exists': True}})) + if len(result)==0: - col.insert_one({'_counter':0}) - #Also index ? + self.counters.insert_one({col.name: 0}) + #Also index ? -- no; starting at 0-index is fine elif len(result)>1: raise RuntimeError('A collection should only have one counter!') - def insert_data( self, configurations, @@ -509,6 +514,7 @@ def _insert_data_generator( else: client = MongoClient(mongo_login) + coll_counters = client[database_name][_COUNTERS_COLLECTION] coll_configurations = client[database_name][_CONFIGS_COLLECTION] coll_properties = client[database_name][_PROPS_COLLECTION] coll_property_definitions = client[database_name][_PROPDEFS_COLLECTION] @@ -565,7 +571,7 @@ def _insert_data_generator( #cid = ID_FORMAT_STRING.format('CO', hash(atoms), 0) - c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, cid = _build_c_update_doc(atoms, coll_counters) available_keys = set().union(atoms.info.keys(), atoms.arrays.keys()) pid = None @@ -595,7 +601,7 @@ def _insert_data_generator( property_map=pmap_copy ) - pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + pid = ID_FORMAT_STRING.format('PI', generate_string(coll_counters, _PROPS_COLLECTION), 0) new_pids.append(pid) labels = [] @@ -645,7 +651,7 @@ def _insert_data_generator( fields=gathered_fields, ) - ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) + ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_counters, _PROPSETTINGS_COLLECTION), 0) ps_set_on_insert = { SHORT_ID_STRING_NAME: ps_id, @@ -787,6 +793,7 @@ def _insert_data( else: client = MongoClient(mongo_login) + coll_counters = client[database_name][_COUNTERS_COLLECTION] coll_configurations = client[database_name][_CONFIGS_COLLECTION] coll_properties = client[database_name][_PROPS_COLLECTION] coll_property_definitions = client[database_name][_PROPDEFS_COLLECTION] @@ -847,7 +854,7 @@ def _insert_data( #cid = ID_FORMAT_STRING.format('CO', hash(atoms), 0) - c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, cid = _build_c_update_doc(atoms,coll_counters) #Old method processed_fields = process_species_list(atoms) # Add if doesn't exist, else update (since last-modified changed) @@ -914,7 +921,7 @@ def _insert_data( property_map=pmap_copy ) - pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + pid = ID_FORMAT_STRING.format('PI', generate_string(coll_counters, _PROPS_COLLECTION), 0) new_pids.append(pid) labels = [] @@ -964,7 +971,7 @@ def _insert_data( ) - ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) + ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_counters, _PROPSETTINGS_COLLECTION), 0) ps_set_on_insert = { SHORT_ID_STRING_NAME: ps_id, @@ -1242,7 +1249,7 @@ def insert_property_settings(self, ps_object): of the object. """ - ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.property_settings), 0) + ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.counters, _PROPSETTINGS_COLLECTION), 0) self.property_settings.update_one( {'hash': str(ps_object._hash)}, @@ -1741,7 +1748,7 @@ def insert_configuration_set(self, ids, description='', ordered=False, overloade cs_hash = int(cs_hash.hexdigest(), 16) if overloaded_cs_id is None: - cs_id = ID_FORMAT_STRING.format('CS', generate_string(self.configuration_sets), 0) + cs_id = ID_FORMAT_STRING.format('CS', generate_string(self.counters, _CONFIGSETS_COLLECTION), 0) else: cs_id = overloaded_cs_id # Check for duplicates @@ -2311,7 +2318,7 @@ def insert_dataset( ds_hash = int(ds_hash.hexdigest(), 16) if overloaded_ds_id is None: - ds_id = ID_FORMAT_STRING.format('DS', generate_string(self.datasets), 0) + ds_id = ID_FORMAT_STRING.format('DS', generate_string(self.counters, _DATASETS_COLLECTION), 0) else: ds_id = overloaded_ds_id @@ -3884,6 +3891,24 @@ def export_dataset(self, ds_id, output_folder, fmt, mode, verbose=False): dtype=STRING_DTYPE_SPECIFIER), ) +def generate_string(counter_collection, cname): + """ + Args: + + counter_collection (mongodb.Collection): + A collection storing document counters + + cname (str): + The name of the collection for which to generate the string + """ + # current = collection.find_one({'_counter':{'$exists': True}})['_counter'] + # collection.update_one({'_counter': {'$exists': True}}, {'$inc': {'_counter': 1}}) + + current = counter_collection.find_one({cname: {'$exists': True}})[cname] + counter_collection.update_one({cname: {'$exists': True}}, {'$inc': {cname: 1}}) + return current + + # TODO: May need to make more Configuration "type" agnostic def load_data( file_path, @@ -3996,8 +4021,8 @@ def load_data( # Moved out of static method to avoid changing insert_data* methods # Could consider changing in the future -def _build_c_update_doc(configuration,collection): - cid = ID_FORMAT_STRING.format('CO', generate_string(collection), 0) +def _build_c_update_doc(configuration, counter_collection): + cid = ID_FORMAT_STRING.format('CO', generate_string(counter_collection, _CONFIGS_COLLECTION), 0) processed_fields = configuration.configuration_summary() c_update_doc = { '$setOnInsert' : { @@ -4024,12 +4049,6 @@ def _build_c_update_doc(configuration,collection): return c_update_doc, cid -def generate_string(collection): - current = collection.find_one({'_counter':{'$exists': True}})['_counter'] - collection.update_one({'_counter': {'$exists': True}}, {'$inc': {'_counter': 1}}) - return current - - class ConcatenationException(Exception): pass From c1b679b7efcdcbc045dfefaaa21f2505e7f79c7b Mon Sep 17 00:00:00 2001 From: efuem Date: Tue, 21 Jun 2022 17:48:32 -0500 Subject: [PATCH 18/27] Removed support for Short ID in all but CS and DS --- colabfit/tests/test_mongodatabase.py | 11 +- colabfit/tools/database.py | 326 +++++++++++++-------------- 2 files changed, 160 insertions(+), 177 deletions(-) diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index 7353564..dbc2d64 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -105,12 +105,12 @@ def test_add_identical_configs(self): nd_diff_shape_arr = returns[8] ids = list(database.insert_data(images)) - - assert database.configurations.count_documents({}) == 10 + #Will be 11 because of _counter + assert database.configurations.count_documents({}) == 11 ids = list(database.insert_data(images)) - assert database.configurations.count_documents({}) == 10 + assert database.configurations.count_documents({}) == 11 def test_add_then_update_nochange_config(self): @@ -194,8 +194,9 @@ def test_add_then_update_with_changes_config(self): img.info[ATOMS_NAME_FIELD].add('change2') img.info[ATOMS_LABELS_FIELD] = {'another_label2'} + # These ids aren't in DB as they were duplicates of previous COs ids = list(database.insert_data(images)) - + for i in database.get_data('configurations', 'short-id'): for n in database.get_data('configurations', 'names'): assert n[0] == 'change' assert n[1] == 'change2' @@ -784,7 +785,6 @@ def test_insert_cs(self): cs_id = database.insert_configuration_set(co_ids, 'a description') cs_doc = next(database.configuration_sets.find({SHORT_ID_STRING_NAME: cs_id})) - agg_info = cs_doc['aggregated_info'] assert cs_doc['description'] == 'a description' @@ -1038,6 +1038,7 @@ def test_insert_cs(self): # ).tolist() assert rebuilt_ids.sort() == ids.sort() + # Broken because we don't create IDs this way any longer, but don't see purpose of this anyway for img in images: img2 = database.get_configuration( ID_FORMAT_STRING.format('CO', hash(img), 0) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 6cb666f..4431602 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -265,19 +265,11 @@ def __init__( self.configuration_sets = self[database_name][_CONFIGSETS_COLLECTION] self.datasets = self[database_name][_DATASETS_COLLECTION] - self.configurations.create_index( - keys=SHORT_ID_STRING_NAME, name=SHORT_ID_STRING_NAME, unique=True - ) - self.property_instances.create_index( - keys=SHORT_ID_STRING_NAME, name=SHORT_ID_STRING_NAME, unique=True - ) self.property_definitions.create_index( keys='definition.property-name', name='definition.property-name', unique=True ) - self.property_settings.create_index( - keys=SHORT_ID_STRING_NAME, name=SHORT_ID_STRING_NAME, unique=True - ) + self.configuration_sets.create_index( keys=SHORT_ID_STRING_NAME, name=SHORT_ID_STRING_NAME, unique=True ) @@ -557,14 +549,13 @@ def _insert_data_generator( if transform: transform(atoms) - #cid = ID_FORMAT_STRING.format('CO', hash(atoms), 0) - c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, c_hash = _build_c_update_doc(atoms,coll_configurations) available_keys = set().union(atoms.info.keys(), atoms.arrays.keys()) - pid = None + p_hash = None + - new_pids = [] for pname, pmap_list in property_map.items(): for pmap_i, pmap in enumerate(pmap_list): pmap_copy = dict(pmap) @@ -589,12 +580,11 @@ def _insert_data_generator( property_map=pmap_copy ) - pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + p_hash = str(hash(prop)) - new_pids.append(pid) labels = [] methods = [] - settings_ids = [] + settings_hashes = [] # Attach property settings, if any were given if '_settings' in pmap: @@ -639,10 +629,8 @@ def _insert_data_generator( fields=gathered_fields, ) - ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) ps_set_on_insert = { - SHORT_ID_STRING_NAME: ps_id, 'hash':str(ps._hash), 'method': ps.method, 'description': ps.description, @@ -676,7 +664,7 @@ def _insert_data_generator( '$each': list(ps.labels) }, 'relationships.property_instances': { - '$each': [pid] + '$each': [p_hash] } } } @@ -690,7 +678,7 @@ def _insert_data_generator( methods.append(ps.method) labels += list(ps.labels) - settings_ids.append(ps_id) + settings_hashes.append(str(ps._hash)) # Prepare the property instance EDN document setOnInsert = {} @@ -723,13 +711,12 @@ def _insert_data_generator( 'labels': {'$each': labels}, # PR -> PSO pointer 'relationships.property_settings': { - '$each': settings_ids + '$each': [settings_hashes] }, - 'relationships.configurations': cid, + 'relationships.configurations': c_hash, }, '$setOnInsert': { - SHORT_ID_STRING_NAME: pid, - 'hash': str(hash(prop)), + 'hash': p_hash, 'type': pname, pname: setOnInsert }, @@ -739,28 +726,28 @@ def _insert_data_generator( } coll_properties.update_one( - {'hash': str(hash(prop))}, + {'hash': p_hash}, p_update_doc, upsert=True, hint='hash', ) c_update_doc['$addToSet']['relationships.property_instances']['$each'].append( - pid + p_hash ) - yield (cid, pid) + yield (c_hash, p_hash) coll_configurations.update_one( - {'hash': str(hash(atoms))}, + {'hash': c_hash}, c_update_doc, upsert=True, hint='hash', ) - if not pid: + if not p_hash: # Only yield if something wasn't yielded earlier - yield (cid, pid) + yield (c_hash, p_hash) ai += 1 @@ -839,9 +826,8 @@ def _insert_data( if transform: transform(atoms) - #cid = ID_FORMAT_STRING.format('CO', hash(atoms), 0) - c_update_doc, cid = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, c_hash = _build_c_update_doc(atoms,coll_configurations) #Old method processed_fields = process_species_list(atoms) # Add if doesn't exist, else update (since last-modified changed) @@ -881,9 +867,9 @@ def _insert_data( } ''' # TODO: Same as above available_keys = set().union(atoms.info.keys(), atoms.arrays.keys()) - pid = None + p_hash = None - new_pids = [] + new_p_hashes = [] for pname, pmap_list in property_map.items(): for pmap_i, pmap in enumerate(pmap_list): pmap_copy = dict(pmap) @@ -908,12 +894,12 @@ def _insert_data( property_map=pmap_copy ) - pid = ID_FORMAT_STRING.format('PI', generate_string(coll_properties), 0) + p_hash=str(hash(prop)) - new_pids.append(pid) + new_p_hashes.append(p_hash) labels = [] methods = [] - settings_ids = [] + settings_hashes = [] # Attach property settings, if any were given if '_settings' in pmap: @@ -958,11 +944,10 @@ def _insert_data( ) - ps_id = ID_FORMAT_STRING.format('PS', generate_string(coll_property_settings), 0) + ps_hash = str(ps._hash) ps_set_on_insert = { - SHORT_ID_STRING_NAME: ps_id, - 'hash':str(ps._hash), + 'hash': ps_hash, 'method': ps.method, 'description': ps.description, 'files': ps.files, @@ -995,13 +980,13 @@ def _insert_data( '$each': list(ps.labels) }, 'relationships.property_instances': { - '$each': [pid] + '$each': [p_hash] } } } settings_docs.append(UpdateOne( - {'hash': str(ps._hash)}, + {'hash': ps_hash}, ps_update_doc, upsert=True, hint='hash', @@ -1009,7 +994,7 @@ def _insert_data( methods.append(ps.method) labels += list(ps.labels) - settings_ids.append(ps_id) + settings_hashes.append(ps_hash) # Prepare the property instance EDN document setOnInsert = {} @@ -1042,13 +1027,12 @@ def _insert_data( 'labels': {'$each': labels}, # PR -> PSO pointer 'relationships.property_settings': { - '$each': settings_ids + '$each': settings_hashes }, - 'relationships.configurations': cid, + 'relationships.configurations': c_hash, }, '$setOnInsert': { - SHORT_ID_STRING_NAME: pid, - 'hash':str(hash(prop)), + 'hash':p_hash, 'type': pname, pname: setOnInsert }, @@ -1058,21 +1042,21 @@ def _insert_data( } property_docs.append(UpdateOne( - {'hash': str(hash(prop))}, + {'hash': p_hash}, p_update_doc, upsert=True, hint='hash', )) c_update_doc['$addToSet']['relationships.property_instances']['$each'].append( - pid + p_hash ) - insertions.append((cid, pid)) + insertions.append((c_hash, p_hash)) config_docs.append( UpdateOne( - {'hash': str(hash(atoms))}, + {'hash': c_hash}, c_update_doc, upsert=True, hint='hash', @@ -1081,12 +1065,13 @@ def _insert_data( if not pid: # Only yield if something wasn't yielded earlier - insertions.append((cid, pid)) + insertions.append((c_hash, p_hash)) ai += 1 if config_docs: res = coll_configurations.bulk_write(config_docs, ordered=False) + print (res.bulk_api_result) nmatch = res.bulk_api_result['nMatched'] if nmatch: warnings.warn( @@ -1245,7 +1230,6 @@ def insert_property_settings(self, ps_object): 'labels': {'$each': list(ps_object.labels)} }, '$setOnInsert': { - SHORT_ID_STRING_NAME: ps_id, 'hash': str(ps_object._hash), 'method': ps_object.method, 'description': ps_object.description, @@ -1264,8 +1248,8 @@ def insert_property_settings(self, ps_object): return ps_id - def get_property_settings(self, pso_id): - pso_doc = self.property_settings.find_one({SHORT_ID_STRING_NAME: pso_id}) + def get_property_settings(self, pso_hash): + pso_doc = self.property_settings.find_one({'hash': pso_hash}) print (pso_doc) return PropertySettings( method=pso_doc['method'], @@ -1283,8 +1267,8 @@ def get_data( self, collection_name, fields, query=None, - ids=None, - keep_ids=False, + hashes=None, + keep_hashes=False, concatenate=False, vstack=False, ravel=False, @@ -1319,13 +1303,13 @@ def get_data( A Mongo query dictionary. If None, returns the data for all of the documents in the collection. - ids (list): - The list of IDs to return the data for. If None, returns the + hashes (list): + The list of hashes to return the data for. If None, returns the data for the entire collection. Note that this information can also be provided using the :code:`query` argument. - keep_ids (bool, default=False): - If True, includes the SHORT_ID_STRING_NAME field as one of the returned values. + keep_hashes (bool, default=False): + If True, includes the "hash" field as one of the returned values. concatenate (bool, default=False): If True, concatenates the data before returning. @@ -1361,7 +1345,7 @@ def get_data( elif isinstance(ids, np.ndarray): ids = ids.tolist() - query[SHORT_ID_STRING_NAME] = {'$in': ids} + query['hash'] = {'$in': hashes} if isinstance(fields, str): fields = [fields] @@ -1369,7 +1353,7 @@ def get_data( retfields = {k: 1 for k in fields} if keep_ids: - retfields[SHORT_ID_STRING_NAME] = 1 + retfields['hash'] = 1 collection = self[self.database_name][collection_name] @@ -1432,8 +1416,8 @@ def get_configuration(self, i, property_ids=None, attach_properties=False): def get_configurations( - self, configuration_ids, - property_ids=None, + self, configuration_hashes, + property_hashes=None, attach_properties=False, attach_settings=False, generator=False, @@ -1445,12 +1429,12 @@ def get_configurations( Args: - configuration_ids (list or 'all'): - A list of string IDs specifying which Configurations to return. + configuration_hashes (list or 'all'): + A list of string hashes specifying which Configurations to return. If 'all', returns all of the configurations in the database. - property_ids (list, default=None): - A list of Property IDs. Used for limiting searches when + property_hashes (list, default=None): + A list of Property hashes. Used for limiting searches when :code:`attach_properties==True`. If None, :code:`attach_properties` will attach all linked Properties. Note that this only attaches one property per Configuration, so @@ -1493,13 +1477,13 @@ def get_configurations( if attach_settings: raise NotImplementedError - if configuration_ids == 'all': - query = {SHORT_ID_STRING_NAME: {'$exists': True}} + if configuration_hashes == 'all': + query = {'hashes': {'$exists': True}} else: - if isinstance(configuration_ids, str): - configuration_ids = [configuration_ids] + if isinstance(configuration_hashes, str): + configuration_ids = [configuration_hashes] - query = {SHORT_ID_STRING_NAME: {'$in': configuration_ids}} + query = {'hashes': {'$in': configuration_hashes}} if generator: raise NotImplementedError @@ -1522,7 +1506,7 @@ def get_configurations( def _get_configurations( self, query, - property_ids, + property_hashes, attach_properties, attach_settings, verbose=False @@ -1536,7 +1520,7 @@ def _get_configurations( *self.configuration_type.unique_identifier_kw, 'names', 'labels', - SHORT_ID_STRING_NAME, + 'hash', } ), desc='Getting configurations', @@ -1546,7 +1530,7 @@ def _get_configurations( c = self.configuration_type(**{k:v for k, v in co_doc.items() if k in self.configuration_type.unique_identifier_kw}) - c.info[SHORT_ID_STRING_NAME] = co_doc[SHORT_ID_STRING_NAME] + c.info['hash'] = co_doc['hash'] c.info[ATOMS_NAME_FIELD] = co_doc['names'] c.info[ATOMS_LABELS_FIELD] = co_doc['labels'] @@ -1562,24 +1546,24 @@ def _get_configurations( c = self.configuration_type(**{k: v for k, v in co_doc.items() if k in self.configuration_type.unique_identifier_kw}) - c.info[SHORT_ID_STRING_NAME] = co_doc[SHORT_ID_STRING_NAME] + c.info['hash'] = co_doc['hash'] c.info[ATOMS_NAME_FIELD] = co_doc['names'] c.info[ATOMS_LABELS_FIELD] = co_doc['labels'] - config_dict[co_doc[SHORT_ID_STRING_NAME]] = c + config_dict[co_doc['hash']] = c - all_attached_prs = set([_[SHORT_ID_STRING_NAME] for _ in self.property_instances.find( - {'relationships.configurations': query[SHORT_ID_STRING_NAME]}, - {SHORT_ID_STRING_NAME} + all_attached_prs = set([_['hash'] for _ in self.property_instances.find( + {'relationships.configurations': query['hash']}, + {'hash'} )]) - if property_ids is not None: - property_ids = list(all_attached_prs.union(set(property_ids))) + if property_hashes is not None: + property_hashes = list(all_attached_prs.union(set(property_hashes))) else: - property_ids = list(all_attached_prs) + property_hashes = list(all_attached_prs) for pr_doc in tqdm( - self.property_instances.find( {SHORT_ID_STRING_NAME: {'$in': property_ids}}), + self.property_instances.find( {'hash': {'$in': property_hashes}}), desc='Attaching properties', disable=not verbose ): @@ -1705,14 +1689,14 @@ def concatenate_configurations(self): self.database.concatenate_configurations() # TODO: If duplicate found, return original's id->Likewise for insert_dataset - def insert_configuration_set(self, ids, description='', ordered=False, overloaded_cs_id=None, verbose=False): + def insert_configuration_set(self, hashes, description='', ordered=False, overloaded_cs_id=None, verbose=False): """ Inserts the configuration set of IDs to the database. Args: - ids (list or str): - The IDs of the configurations to include in the configuartion + hashes (list or str): + The hashes of the configurations to include in the configuartion set. ordered (bool): Flag specifying if COs in CS should be considered ordered. @@ -1722,15 +1706,15 @@ def insert_configuration_set(self, ids, description='', ordered=False, overloade A human-readable description of the configuration set. """ - if isinstance(ids, str): - ids = [ids] + if isinstance(hashes, str): + hashes = [hashes] - ids = list(set(ids)) + hashes = list(set(hashes)) # TODO: Look at below cs_hash = sha512() cs_hash.update(description.encode('utf-8')) - for i in sorted(ids): + for i in sorted(hashes): cs_hash.update(str(i).encode('utf-8')) cs_hash = int(cs_hash.hexdigest(), 16) @@ -1743,22 +1727,22 @@ def insert_configuration_set(self, ids, description='', ordered=False, overloade return cs_id # Make sure all of the configurations exist - if self.configurations.count_documents({SHORT_ID_STRING_NAME: {'$in': ids}}) != len(ids): + if self.configurations.count_documents({'hash': {'$in': hashes}}) != len(hashes): raise MissingEntryError( - "Not all of the IDs provided to insert_configuration_set exist"\ + "Not all of the COs provided to insert_configuration_set exist"\ " in the database." ) aggregated_info = self.configuration_type.aggregate_configuration_summaries( self, - ids, + hashes, ) self.configuration_sets.update_one( {'hash': str(cs_hash)}, { '$addToSet': { - 'relationships.configurations': {'$each': ids} + 'relationships.configurations': {'$each': hashes} }, '$setOnInsert': { SHORT_ID_STRING_NAME: cs_id, @@ -1777,15 +1761,15 @@ def insert_configuration_set(self, ids, description='', ordered=False, overloade # Add the backwards relationships CO->CS config_docs = [] - for cid in ids: + for c_hash in hashes: config_docs.append(UpdateOne( - {SHORT_ID_STRING_NAME: cid}, + {'hash': c_hash}, { '$addToSet': { 'relationships.configuration_sets': cs_id } }, - hint=SHORT_ID_STRING_NAME, + hint='hash', )) self.configurations.bulk_write(config_docs) @@ -1965,7 +1949,7 @@ def resync_dataset(self, ds_id, verbose=False): # TODO Work on making this Configuration "type" agnostic->Seems to be HIGHLY Configuration type dependent # Could define another configuration method for this->Just do this for now - def aggregate_configuration_info(self, ids, verbose=False): + def aggregate_configuration_info(self, hashes, verbose=False): """ Gathers the following information from a collection of configurations: @@ -1999,7 +1983,7 @@ def aggregate_configuration_info(self, ids, verbose=False): """ aggregated_info = { - 'nconfigurations': len(ids), + 'nconfigurations': len(hashes), 'nsites': 0, 'nelements': 0, 'chemical_systems': set(), @@ -2016,7 +2000,7 @@ def aggregate_configuration_info(self, ids, verbose=False): } for doc in tqdm( - self.configurations.find({SHORT_ID_STRING_NAME: {'$in': ids}}), + self.configurations.find({'hash': {'$in': hashes}}), desc='Aggregating configuration info', disable=not verbose, total=len(ids), @@ -2069,7 +2053,7 @@ def aggregate_configuration_info(self, ids, verbose=False): return aggregated_info - def aggregate_property_info(self, pr_ids, verbose=False): + def aggregate_property_info(self, pr_hashes, verbose=False): """ Aggregates the following information from a list of properties: @@ -2091,8 +2075,8 @@ def aggregate_property_info(self, pr_ids, verbose=False): All of the aggregated info """ - if isinstance(pr_ids, str): - pr_ids = [pr_ids] + if isinstance(pr_hashes, str): + pr_hashes = [pr_hashes] aggregated_info = { 'types': [], @@ -2107,14 +2091,14 @@ def aggregate_property_info(self, pr_ids, verbose=False): ignore_keys = { 'property-id', 'property-title', 'property-description', '_id', - SHORT_ID_STRING_NAME, 'property-name' + SHORT_ID_STRING_NAME, 'property-name', 'hash' } for doc in tqdm( - self.property_instances.find({SHORT_ID_STRING_NAME: {'$in': pr_ids}}), + self.property_instances.find({'hash': {'$in': pr_hashes}}), desc='Aggregating property info', disable=not verbose, - total=len(pr_ids) + total=len(pr_hashes) ): if doc['type'] not in aggregated_info['types']: aggregated_info['types'].append(doc['type']) @@ -2207,7 +2191,7 @@ def aggregate_configuration_set_info(self, cs_ids, resync=False, verbose=False): def insert_dataset( - self, cs_ids, pr_ids, name, + self, cs_ids, pr_hashes, name, authors=None, links=None, description='', @@ -2223,8 +2207,8 @@ def insert_dataset( cs_ids (list or str): The IDs of the configuration sets to link to the dataset. - pr_ids (list or str): - The IDs of the properties to link to the dataset + pr_hashes (list or str): + The hashes of the properties to link to the dataset name (str): The name of the dataset @@ -2258,12 +2242,12 @@ def insert_dataset( if isinstance(cs_ids, str): cs_ids = [cs_ids] - if isinstance(pr_ids, str): - pr_ids = [pr_ids] + if isinstance(pr_hashes, str): + pr_hashes = [pr_hashes] # Remove possible duplicates cs_ids = list(set(cs_ids)) - pr_ids = list(set(pr_ids)) + pr_hashes = list(set(pr_hashes)) # Make sure to only include PRs with COs contained by the given CSs all_co_ids = [] @@ -2272,21 +2256,21 @@ def insert_dataset( all_co_ids = list(set(all_co_ids)) - clean_pr_ids = [ - _[SHORT_ID_STRING_NAME] for _ in self.property_instances.find( + clean_pr_hashes = [ + _['hash'] for _ in self.property_instances.find( { - SHORT_ID_STRING_NAME: {'$in': pr_ids}, + 'hash': {'$in': pr_hashes}, 'relationships.configurations': {'$in': all_co_ids}, }, - {SHORT_ID_STRING_NAME} + {'hash'} ) ] - if len(pr_ids) != len(clean_pr_ids): + if len(pr_hashes) != len(clean_pr_hashes): warnings.warn( "{} PR IDs passed to insert_dataset, but only {} point to COs "\ "contained by the given CSs".format( - len(pr_ids), len(clean_pr_ids) + len(pr_hashes), len(clean_pr_hashes) ) ) @@ -2305,7 +2289,7 @@ def insert_dataset( ds_hash = sha512() for ci in sorted(cs_ids): ds_hash.update(str(ci).encode('utf-8')) - for pi in sorted(clean_pr_ids): + for pi in sorted(clean_pr_hashes): ds_hash.update(str(pi).encode('utf-8')) ds_hash = int(ds_hash.hexdigest(), 16) @@ -2333,7 +2317,7 @@ def insert_dataset( aggregated_info[k] = v for k,v in self.aggregate_property_info( - clean_pr_ids, verbose=verbose).items(): + clean_pr_hashes, verbose=verbose).items(): if k in { 'labels', 'labels_counts', 'types', 'types_counts', @@ -2363,7 +2347,7 @@ def insert_dataset( { '$addToSet': { 'relationships.configuration_sets': {'$each': cs_ids}, - 'relationships.property_instances': {'$each': clean_pr_ids}, + 'relationships.property_instances': {'$each': clean_pr_hashes}, }, '$setOnInsert': { SHORT_ID_STRING_NAME: ds_id, @@ -2396,11 +2380,11 @@ def insert_dataset( # Add the backwards relationships PR->DS property_docs = [] - for pid in tqdm(clean_pr_ids, desc='Updating PR->DS relationships'): + for pid in tqdm(clean_pr_hashes, desc='Updating PR->DS relationships'): property_docs.append(UpdateOne( - {SHORT_ID_STRING_NAME: pid}, + {'hash': pid}, {'$addToSet': {'relationships.datasets': ds_id}}, - hint=SHORT_ID_STRING_NAME, + hint='hash', )) self.property_instances.bulk_write(property_docs) @@ -2559,16 +2543,16 @@ def apply_labels( cs_ids = dataset.configuration_set_ids - all_co_ids = list(set(itertools.chain.from_iterable( + all_co_hashes = list(set(itertools.chain.from_iterable( cs_doc['relationships']['configurations'] for cs_doc in self.configuration_sets.find({SHORT_ID_STRING_NAME: {'$in': cs_ids}}) ))) - query[SHORT_ID_STRING_NAME] = {'$in': all_co_ids} + query['hash'] = {'$in': all_co_hashes} elif collection_name == 'properties': collection = self.property_instances - query[SHORT_ID_STRING_NAME] = {'$in': dataset.property_ids} + query['hash'] = {'$in': dataset.property_ids} else: raise RuntimeError( "collection_name must be 'configurations' or 'properties'" @@ -2578,16 +2562,16 @@ def apply_labels( labels = {labels} for doc in tqdm( - collection.find(query, {SHORT_ID_STRING_NAME: 1}), + collection.find(query, {'hash': 1}), desc='Applying configuration labels', disable=not verbose ): - doc_id = doc[SHORT_ID_STRING_NAME] + doc_hash = doc['hash'] collection.update_one( - {SHORT_ID_STRING_NAME: doc_id}, + {'hash': doc_hash}, {'$addToSet': {'labels': {'$each': list(labels)}}}, - hint=SHORT_ID_STRING_NAME, + hint='hash', ) @@ -2850,32 +2834,33 @@ def filter_on_configurations(self, ds_id, query, verbose=False): query[SHORT_ID_STRING_NAME] = {'$in': cs_doc['relationships']['configurations']} - co_ids = self.get_data('configurations', fields=SHORT_ID_STRING_NAME, query=query) + co_hashes = self.get_data('configurations', fields='hash', query=query) # Build the filtered configuration sets configuration_sets.append( ConfigurationSet( - configuration_ids=co_ids, + configuration_ids=co_hashes, description=cs_doc['description'], aggregated_info=self.configuration_type.aggregate_configuration_summaries( self, - co_ids, + co_hashes, verbose=verbose, ) ) ) # Now get the corresponding properties - property_ids = [_[SHORT_ID_STRING_NAME] for _ in self.property_instances.filter( + # TODO: Eric->Check correctness here + property_hashes = [_['hash'] for _ in self.property_instances.filter( { - SHORT_ID_STRING_NAME: {'$in': list(itertools.chain.from_iterable( + 'hash': {'$in': list(itertools.chain.from_iterable( cs.configuration_ids for cs in configuration_sets ))} }, - {SHORT_ID_STRING_NAME: 1} + {'hash': 1} )] - return configuration_sets, property_ids + return configuration_sets, property_hashes def filter_on_properties( @@ -2943,10 +2928,10 @@ def filter_on_properties( ds_doc = self.datasets.find_one({SHORT_ID_STRING_NAME: ds_id}) configuration_sets = [] - property_ids = [] + property_hashes = [] # Filter the properties - retfields = {SHORT_ID_STRING_NAME: 1, 'relationships.configurations': 1} + retfields = {'hash': 1, 'relationships.configurations': 1} if fields is not None: if isinstance(fields, str): fields = [fields] @@ -2957,46 +2942,46 @@ def filter_on_properties( if query is None: query = {} - query[SHORT_ID_STRING_NAME] = {'$in': ds_doc['relationships']['property_instances']} + query['hash'] = {'$in': ds_doc['relationships']['property_instances']} cursor = self.property_instances.find(query, retfields) - all_co_ids = [] + all_co_hashes = [] for pr_doc in tqdm( cursor, desc='Filtering on properties', disable=not verbose, ): if filter_fxn(pr_doc): - property_ids.append(pr_doc[SHORT_ID_STRING_NAME]) - all_co_ids.append(pr_doc['relationships']['configurations']) + property_hashes.append(pr_doc['hash']) + all_co_hashes.append(pr_doc['relationships']['configurations']) - all_co_ids = list(set(itertools.chain.from_iterable(all_co_ids))) + all_co_hashes = list(set(itertools.chain.from_iterable(all_co_hashes))) # Then filter the configuration sets for cs_doc in self.configuration_sets.find({ SHORT_ID_STRING_NAME: {'$in': ds_doc['relationships']['configuration_sets']} }): - co_ids =list( + co_hashes =list( set(cs_doc['relationships']['configurations']).intersection( - all_co_ids + all_co_hashes ) ) configuration_sets.append( ConfigurationSet( - configuration_ids=co_ids, + configuration_ids=co_hashes, description=cs_doc['description'], aggregated_info=self.configuration_type.aggregate_configuration_summaries( self, - co_ids, + co_hashes, verbose=verbose ) ) ) - return configuration_sets, property_ids + return configuration_sets, property_hashes # def apply_transformation( @@ -3280,11 +3265,11 @@ def dataset_from_markdown( header = config_sets[0] for row in config_sets[1:]: query = literal_eval(row[header.index('Query')]) - query[SHORT_ID_STRING_NAME] = {'$in': all_co_ids} + query['hash'] = {'$in': all_co_ids} co_ids = self.get_data( 'configurations', - fields=SHORT_ID_STRING_NAME, + fields='hash', query=query, ravel=True ).tolist() @@ -3300,7 +3285,7 @@ def dataset_from_markdown( # Define the Dataset ds_id = self.insert_dataset( cs_ids=cs_ids, - pr_ids=all_pr_ids, + pr_hashes=all_pr_ids, name='Mo_PRM2019', authors=parser.data['Authors'], links=parser.data['Links'], @@ -3313,7 +3298,7 @@ def dataset_from_markdown( header = labels[0] for row in labels[1:]: query = literal_eval(row[header.index('Query')]) - query[SHORT_ID_STRING_NAME] = {'$in': all_co_ids} + query['hash'] = {'$in': all_co_ids} self.apply_labels( dataset_id=ds_id, @@ -3451,7 +3436,7 @@ def dataset_to_markdown( property_map = {} for pr_doc in self.property_instances.find( - {SHORT_ID_STRING_NAME: {'$in': dataset.property_ids}} + {'hash': {'$in': dataset.property_ids}} ): if pr_doc['type'] not in property_map: property_map[pr_doc['type']] = { @@ -3760,10 +3745,10 @@ def export_dataset(self, ds_id, output_folder, fmt, mode, verbose=False): # Write the configurations for co_doc in self.configurations.find( - {SHORT_ID_STRING_NAME: {'$in': configuration_ids}} + {'hash': {'$in': configuration_ids}} ): - co_group = co_coll_group.create_group(co_doc[SHORT_ID_STRING_NAME]) + co_group = co_coll_group.create_group(co_doc['hash']) co_group.create_dataset( 'names', @@ -3795,9 +3780,9 @@ def export_dataset(self, ds_id, output_folder, fmt, mode, verbose=False): # Write property instances ps_ids = [] for pi_doc in self.property_instances.find( - {SHORT_ID_STRING_NAME: {'$in': property_ids}} + {'hash': {'$in': property_ids}} ): - pi_group = pi_coll_group.create_group(pi_doc[SHORT_ID_STRING_NAME]) + pi_group = pi_coll_group.create_group(pi_doc['hash']) pi_group.create_dataset( 'type', @@ -3847,10 +3832,10 @@ def export_dataset(self, ds_id, output_folder, fmt, mode, verbose=False): # Write property settings ps_ids = list(set(ps_ids)) for ps_doc in self.property_settings.find( - {SHORT_ID_STRING_NAME: {'$in': ps_ids}} + {'hash': {'$in': ps_ids}} ): - ps_group = ps_coll_group.create_group(ps_doc[SHORT_ID_STRING_NAME]) + ps_group = ps_coll_group.create_group(ps_doc['hash') ps_group.attrs['description'] = ps_doc['description'] ps_group.attrs['method'] = ps_doc['method'] @@ -4000,12 +3985,11 @@ def load_data( # Moved out of static method to avoid changing insert_data* methods # Could consider changing in the future def _build_c_update_doc(configuration,collection): - cid = ID_FORMAT_STRING.format('CO', generate_string(collection), 0) processed_fields = configuration.configuration_summary() + hash = str(hash(configuration)) c_update_doc = { '$setOnInsert' : { - SHORT_ID_STRING_NAME: cid, - 'hash': str(hash(configuration)) + 'hash': hash }, '$set': { 'last_modified': datetime.datetime.now().strftime('%Y-%m-%dT%H:%M:%SZ') @@ -4024,13 +4008,11 @@ def _build_c_update_doc(configuration,collection): } c_update_doc['$setOnInsert'].update({k: v.tolist() for k, v in configuration.unique_identifiers.items()}) c_update_doc['$setOnInsert'].update({k: v for k, v in processed_fields.items()}) - return c_update_doc, cid + return c_update_doc, hash -def generate_string(collection): - current = collection.find_one({'_counter':{'$exists': True}})['_counter'] - collection.update_one({'_counter': {'$exists': True}}, {'$inc': {'_counter': 1}}) - return current +def generate_short_id(): + return get_random_string(12) class ConcatenationException(Exception): From 1bdc3ec1feb78ffd9f4a3c1a25679e1a423d0556 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 22 Jun 2022 09:54:41 -0500 Subject: [PATCH 19/27] Debug new IDs --- colabfit/__init__.py | 2 +- colabfit/tools/database.py | 42 +++++++++++++++++--------------------- 2 files changed, 20 insertions(+), 24 deletions(-) diff --git a/colabfit/__init__.py b/colabfit/__init__.py index 4644599..4315bbf 100644 --- a/colabfit/__init__.py +++ b/colabfit/__init__.py @@ -6,7 +6,7 @@ HASH_SHIFT = 0 # HASH_SHIFT = 2**63 -ID_FORMAT_STRING= '{}_{:012d}_{:03d}' +ID_FORMAT_STRING= '{}_{}_{:03d}' MAX_STRING_LENGTH = 255 STRING_DTYPE_SPECIFIER = f'S{MAX_STRING_LENGTH}' diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 4431602..0ef1bf9 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -1063,7 +1063,7 @@ def _insert_data( ) ) - if not pid: + if not p_hash: # Only yield if something wasn't yielded earlier insertions.append((c_hash, p_hash)) @@ -1071,7 +1071,6 @@ def _insert_data( if config_docs: res = coll_configurations.bulk_write(config_docs, ordered=False) - print (res.bulk_api_result) nmatch = res.bulk_api_result['nMatched'] if nmatch: warnings.warn( @@ -1216,15 +1215,13 @@ def insert_property_settings(self, ps_object): Returns: - ps_id (str): - The ID of the inserted property settings object. Equals the hash - of the object. + ps_hash (str): + The hash of the inserted property settings object. """ - ps_id = ID_FORMAT_STRING.format('PS', generate_string(self.property_settings), 0) - + ps_hash = str(ps_object._hash) self.property_settings.update_one( - {'hash': str(ps_object._hash)}, + {'hash': ps_hash}, { '$addToSet': { 'labels': {'$each': list(ps_object.labels)} @@ -1245,12 +1242,11 @@ def insert_property_settings(self, ps_object): hint='hash', ) - return ps_id + return ps_hash def get_property_settings(self, pso_hash): pso_doc = self.property_settings.find_one({'hash': pso_hash}) - print (pso_doc) return PropertySettings( method=pso_doc['method'], description=pso_doc['description'], @@ -1339,11 +1335,11 @@ def get_data( if query is None: query = {} - if ids is not None: - if isinstance(ids, str): - ids = [ids] - elif isinstance(ids, np.ndarray): - ids = ids.tolist() + if hashes is not None: + if isinstance(hashes, str): + hashes = [hashes] + elif isinstance(hashes, np.ndarray): + hashes = hashes.tolist() query['hash'] = {'$in': hashes} @@ -1352,7 +1348,7 @@ def get_data( retfields = {k: 1 for k in fields} - if keep_ids: + if keep_hashes: retfields['hash'] = 1 collection = self[self.database_name][collection_name] @@ -1719,7 +1715,7 @@ def insert_configuration_set(self, hashes, description='', ordered=False, overlo cs_hash = int(cs_hash.hexdigest(), 16) if overloaded_cs_id is None: - cs_id = ID_FORMAT_STRING.format('CS', generate_string(self.configuration_sets), 0) + cs_id = ID_FORMAT_STRING.format('CS', generate_string(), 0) else: cs_id = overloaded_cs_id # Check for duplicates @@ -2295,7 +2291,7 @@ def insert_dataset( ds_hash = int(ds_hash.hexdigest(), 16) if overloaded_ds_id is None: - ds_id = ID_FORMAT_STRING.format('DS', generate_string(self.datasets), 0) + ds_id = ID_FORMAT_STRING.format('DS', generate_string(), 0) else: ds_id = overloaded_ds_id @@ -3835,7 +3831,7 @@ def export_dataset(self, ds_id, output_folder, fmt, mode, verbose=False): {'hash': {'$in': ps_ids}} ): - ps_group = ps_coll_group.create_group(ps_doc['hash') + ps_group = ps_coll_group.create_group(ps_doc['hash']) ps_group.attrs['description'] = ps_doc['description'] ps_group.attrs['method'] = ps_doc['method'] @@ -3986,10 +3982,10 @@ def load_data( # Could consider changing in the future def _build_c_update_doc(configuration,collection): processed_fields = configuration.configuration_summary() - hash = str(hash(configuration)) + c_hash = str(hash(configuration)) c_update_doc = { '$setOnInsert' : { - 'hash': hash + 'hash': c_hash }, '$set': { 'last_modified': datetime.datetime.now().strftime('%Y-%m-%dT%H:%M:%SZ') @@ -4008,10 +4004,10 @@ def _build_c_update_doc(configuration,collection): } c_update_doc['$setOnInsert'].update({k: v.tolist() for k, v in configuration.unique_identifiers.items()}) c_update_doc['$setOnInsert'].update({k: v for k, v in processed_fields.items()}) - return c_update_doc, hash + return c_update_doc, c_hash -def generate_short_id(): +def generate_string(): return get_random_string(12) From 996046fdbbb498b622c26aeee718c27ab72ebea9 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 22 Jun 2022 11:07:21 -0500 Subject: [PATCH 20/27] Debugged tests with ID changes --- colabfit/tests/test_mongodatabase.py | 41 ++++++++++++++-------------- colabfit/tools/configuration.py | 20 +++++++------- colabfit/tools/database.py | 20 +++++++------- 3 files changed, 41 insertions(+), 40 deletions(-) diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index dbc2d64..86b4e3d 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -196,7 +196,6 @@ def test_add_then_update_with_changes_config(self): # These ids aren't in DB as they were duplicates of previous COs ids = list(database.insert_data(images)) - for i in database.get_data('configurations', 'short-id'): for n in database.get_data('configurations', 'names'): assert n[0] == 'change' assert n[1] == 'change2' @@ -204,7 +203,6 @@ def test_add_then_update_with_changes_config(self): for n in database.get_data('configurations', 'labels'): assert n[0] == 'another_label' assert n[1] == 'another_label2' - database.get_configuration(ids[0][0]) np.testing.assert_allclose( @@ -564,9 +562,12 @@ def test_get_configurations(self): images = build_n(10)[0] database.insert_data(images) - count = 0 - for atoms, img in zip(database.get_configurations('all'), images): + # Sort by hashes to match up CO order + returned_cos = database.get_configurations('all') + idx_0 = np.argsort([hash(i) for i in images]) + idx_1 = np.argsort([hash(i) for i in returned_cos]) + for atoms, img in zip([returned_cos[i] for i in idx_1], [images[i] for i in idx_0]): assert atoms == img count += 1 assert count == 10 @@ -730,11 +731,11 @@ def test_insert_pso_definition_data(self): ) for i, ((cid, pid), config) in enumerate(zip(ids, images)): - config_doc = next(database.configurations.find({SHORT_ID_STRING_NAME: cid})) - prop_doc = next(database.property_instances.find({SHORT_ID_STRING_NAME: pid})) + config_doc = next(database.configurations.find({'hash': cid})) + prop_doc = next(database.property_instances.find({'hash': pid})) pn = database.get_data( - 'property_instances', 'default.forces', ids=[pid], concatenate=True + 'property_instances', 'default.forces', hashes=[pid], concatenate=True ).shape[0] na = len(config) @@ -892,7 +893,7 @@ def test_insert_ds_diff_cs(self): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=pr_ids1+pr_ids2, + pr_hashes=pr_ids1+pr_ids2, name='example_dataset', authors=['colabfit'], links=['https://colabfit.org'], @@ -1022,6 +1023,7 @@ def test_insert_cs(self): ids = [_[0] for _ in database.insert_data(images)] + cs_id = database.insert_configuration_set( ids, description='A basic configuration set' ) @@ -1038,12 +1040,11 @@ def test_insert_cs(self): # ).tolist() assert rebuilt_ids.sort() == ids.sort() - # Broken because we don't create IDs this way any longer, but don't see purpose of this anyway + for img in images: img2 = database.get_configuration( - ID_FORMAT_STRING.format('CO', hash(img), 0) + str(hash(img)) ) - assert img == img2 class TestDatasets: @@ -1112,7 +1113,7 @@ def test_insert_ds(self): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=pr_ids1+pr_ids2, + pr_hashes=pr_ids1+pr_ids2, name='example_dataset', authors=['colabfit', 'Josh Vita', 'Eric Fuemmeler'], links='https://colabfit.openkim.org/', @@ -1193,7 +1194,7 @@ def test_get_dataset_with_extended_id(self): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids, + pr_hashes=all_pr_ids, name='example_dataset', authors=['colabfit', 'Josh Vita', 'Eric Fuemmeler'], links='https://colabfit.openkim.org/', @@ -1272,7 +1273,7 @@ def test_bad_authors(self): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids, + pr_hashes=all_pr_ids, name='example_dataset', authors=['authors with spaces are okay'], links='https://colabfit.openkim.org/', @@ -1283,7 +1284,7 @@ def test_bad_authors(self): with pytest.raises(RuntimeError): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-1], + pr_hashes=all_pr_ids[:-1], name='example_dataset', authors=['authors123'], links='https://colabfit.openkim.org/', @@ -1294,7 +1295,7 @@ def test_bad_authors(self): with pytest.raises(RuntimeError): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-2], + pr_hashes=all_pr_ids[:-2], name='example_dataset', authors=['authors_name'], links='https://colabfit.openkim.org/', @@ -1305,7 +1306,7 @@ def test_bad_authors(self): # Note: in Python3 non-english upper/lowercase are okay ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-3], + pr_hashes=all_pr_ids[:-3], name='example_dataset', authors=['ä'], links='https://colabfit.openkim.org/', @@ -1316,7 +1317,7 @@ def test_bad_authors(self): # Note: in Python3 non-english upper/lowercase are okay ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=all_pr_ids[:-4], + pr_hashes=all_pr_ids[:-4], name='example_dataset', authors=['AVeryLongLastNameThatShouldGetClipped'+'a'*255], links='https://colabfit.openkim.org/', @@ -1400,7 +1401,7 @@ def test_export_ds(self): ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], - pr_ids=pr_ids1+pr_ids2, + pr_hashes=pr_ids1+pr_ids2, name='example_dataset', authors='colabfit', links='https://colabfit.openkim.org/', @@ -1445,7 +1446,7 @@ def test_export_ds(self): ) for c in configurations: - g = hdf5['configurations'][c.info[SHORT_ID_STRING_NAME]] + g = hdf5['configurations'][c.info['hash']] np.testing.assert_equal(g['atomic_numbers'], c.arrays['numbers']) np.testing.assert_equal(g['cell'], np.array(c.cell)) diff --git a/colabfit/tools/configuration.py b/colabfit/tools/configuration.py index eb82808..375d734 100644 --- a/colabfit/tools/configuration.py +++ b/colabfit/tools/configuration.py @@ -94,7 +94,7 @@ def configuration_summary(self): raise NotImplementedError('All Configuration classes should implement this.') @staticmethod - def aggregate_configuration_summaries(ids): + def aggregate_configuration_summaries(hashes): """Aggregates information for given configurations. All Configuration classes should implement this. @@ -102,8 +102,8 @@ def aggregate_configuration_summaries(ids): for a collection of Configurations Args: - ids: - IDs of Configurations of interest + hashes: + hashes of Configurations of interest Returns: dict: Key-value pairs of information aggregated from multiple Configurations @@ -359,7 +359,7 @@ def from_ase(cls, atoms): return conf @staticmethod - def aggregate_configuration_summaries(db, ids, verbose=False): + def aggregate_configuration_summaries(db, hashes, verbose=False): """ Gathers the following information from a collection of Configurations: @@ -385,9 +385,9 @@ def aggregate_configuration_summaries(db, ids, verbose=False): Args: db (:code:`MongoDatabase` object): - Database client in which to search for IDs - ids (list): - IDs of Configurations of interest + Database client in which to search for hashes + hashes (list): + hashes of Configurations of interest verbose (bool, default=False): If True, prints a progress bar @@ -395,7 +395,7 @@ def aggregate_configuration_summaries(db, ids, verbose=False): dict: Aggregated Configuration information """ aggregated_info = { - 'nconfigurations': len(ids), + 'nconfigurations': len(hashes), 'nsites': 0, 'nelements': 0, 'chemical_systems': set(), @@ -412,10 +412,10 @@ def aggregate_configuration_summaries(db, ids, verbose=False): } for doc in tqdm( - db.configurations.find({SHORT_ID_STRING_NAME: {'$in': ids}}), + db.configurations.find({'hash': {'$in': hashes}}), desc='Aggregating configuration info', disable=not verbose, - total=len(ids), + total=len(hashes), ): aggregated_info['nsites'] += doc['nsites'] diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 0ef1bf9..ae0bf19 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -1402,12 +1402,12 @@ def get_data( return data - def get_configuration(self, i, property_ids=None, attach_properties=False): + def get_configuration(self, i, property_hashes=None, attach_properties=False): """ Returns a single configuration by calling :meth:`get_configurations` """ return self.get_configurations( - [i], property_ids=property_ids, attach_properties=attach_properties + [i], property_hashes=property_hashes, attach_properties=attach_properties )[0] @@ -1439,7 +1439,7 @@ def get_configurations( attach_properties (bool, default=False): If True, attaches all the data of any linked properties from - :code:`property_ids`. The property data will either be added to + :code:`property_hashes`. The property data will either be added to the :code:`arrays` dictionary on a Configuration (if it can be converted to a matrix where the first dimension is the same as the number of atoms in the Configuration) or the :code:`info` @@ -1474,12 +1474,12 @@ def get_configurations( raise NotImplementedError if configuration_hashes == 'all': - query = {'hashes': {'$exists': True}} + query = {'hash': {'$exists': True}} else: if isinstance(configuration_hashes, str): - configuration_ids = [configuration_hashes] + configuration_hashes = [configuration_hashes] - query = {'hashes': {'$in': configuration_hashes}} + query = {'hash': {'$in': configuration_hashes}} if generator: raise NotImplementedError @@ -1492,7 +1492,7 @@ def get_configurations( else: return list(self._get_configurations( query=query, - property_ids=property_ids, + property_hashes=property_hashes, attach_properties=attach_properties, attach_settings=attach_settings, verbose=verbose @@ -2641,7 +2641,7 @@ def plot_histograms( _PROPS_COLLECTION, prop, query=query, - ids=ids, + hashes=ids, verbose=verbose, ravel=True ) @@ -2760,7 +2760,7 @@ def get_statistics( for field in fields: data = self.get_data( - 'properties', field, query=query, ids=ids, + 'properties', field, query=query, hashes=ids, ravel=True, verbose=verbose ) @@ -3623,7 +3623,7 @@ def dataset_to_markdown( data_file_name = os.path.join(base_folder, data_file_name) images = self.get_configurations( - configuration_ids=list(set(itertools.chain.from_iterable( + configuration_hashes=list(set(itertools.chain.from_iterable( cs.configuration_ids for cs in configuration_sets.values() ))), attach_settings=True, From 1fd09c83fca4b5f3ca5b7d660e5cd8aac56852bf Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 22 Jun 2022 16:07:21 -0500 Subject: [PATCH 21/27] Extended ID changes --- colabfit/tests/test_mongodatabase.py | 24 ++++++++++++------------ colabfit/tools/configuration_set.py | 3 ++- colabfit/tools/database.py | 19 ++++++++++++------- 3 files changed, 26 insertions(+), 20 deletions(-) diff --git a/colabfit/tests/test_mongodatabase.py b/colabfit/tests/test_mongodatabase.py index 86b4e3d..2e00d1c 100644 --- a/colabfit/tests/test_mongodatabase.py +++ b/colabfit/tests/test_mongodatabase.py @@ -783,7 +783,7 @@ def test_insert_cs(self): co_ids = list(zip(*ids))[0] - cs_id = database.insert_configuration_set(co_ids, 'a description') + cs_id = database.insert_configuration_set(co_ids, 'name','a description') cs_doc = next(database.configuration_sets.find({SHORT_ID_STRING_NAME: cs_id})) agg_info = cs_doc['aggregated_info'] @@ -872,7 +872,7 @@ def test_insert_ds_diff_cs(self): co_ids1, pr_ids1 = list(zip(*ids)) - cs_id1 = database.insert_configuration_set(co_ids1, 'a description1') + cs_id1 = database.insert_configuration_set(co_ids1, 'name','a description1') images = build_n(10)[0] @@ -889,7 +889,7 @@ def test_insert_ds_diff_cs(self): co_ids2, pr_ids2 = list(zip(*ids)) - cs_id2 = database.insert_configuration_set(co_ids2, 'a description2') + cs_id2 = database.insert_configuration_set(co_ids2, 'name', 'a description2') ds_id = database.insert_dataset( cs_ids=[cs_id1, cs_id2], @@ -1025,7 +1025,7 @@ def test_insert_cs(self): cs_id = database.insert_configuration_set( - ids, description='A basic configuration set' + ids, 'name', description='A basic configuration set' ) desc = next(database.configuration_sets.find({SHORT_ID_STRING_NAME: cs_id}))['description'] @@ -1093,7 +1093,7 @@ def test_insert_ds(self): co_ids1, pr_ids1 = list(zip(*ids)) cs_id1 = database.insert_configuration_set( - co_ids1, description='A basic configuration set' + co_ids1, 'name', description='A basic configuration set' ) images = build_n(10)[0] @@ -1108,7 +1108,7 @@ def test_insert_ds(self): co_ids2, pr_ids2 = list(zip(*ids)) cs_id2 = database.insert_configuration_set( - co_ids2, description='A basic configuration set' + co_ids2, 'name', description='A basic configuration set' ) ds_id = database.insert_dataset( @@ -1172,7 +1172,7 @@ def test_get_dataset_with_extended_id(self): co_ids1, pr_ids1 = list(zip(*ids)) cs_id1 = database.insert_configuration_set( - co_ids1, description='A basic configuration set' + co_ids1, 'name', description='A basic configuration set' ) images = build_n(10)[0] @@ -1187,7 +1187,7 @@ def test_get_dataset_with_extended_id(self): co_ids2, pr_ids2 = list(zip(*ids)) cs_id2 = database.insert_configuration_set( - co_ids2, description='A basic configuration set' + co_ids2, 'name', description='A basic configuration set' ) all_pr_ids = pr_ids1 + pr_ids2 @@ -1251,7 +1251,7 @@ def test_bad_authors(self): co_ids1, pr_ids1 = list(zip(*ids)) cs_id1 = database.insert_configuration_set( - co_ids1, description='A basic configuration set' + co_ids1, 'name', description='A basic configuration set' ) images = build_n(10)[0] @@ -1266,7 +1266,7 @@ def test_bad_authors(self): co_ids2, pr_ids2 = list(zip(*ids)) cs_id2 = database.insert_configuration_set( - co_ids2, description='A basic configuration set' + co_ids2, 'name', description='A basic configuration set' ) all_pr_ids = pr_ids1 + pr_ids2 @@ -1381,7 +1381,7 @@ def test_export_ds(self): co_ids1, pr_ids1 = list(zip(*ids)) cs_id1 = database.insert_configuration_set( - co_ids1, description='A basic configuration set' + co_ids1, 'name', description='A basic configuration set' ) images = build_n(10)[0] @@ -1396,7 +1396,7 @@ def test_export_ds(self): co_ids2, pr_ids2 = list(zip(*ids)) cs_id2 = database.insert_configuration_set( - co_ids2, description='A basic configuration set' + co_ids2, 'name', description='A basic configuration set' ) ds_id = database.insert_dataset( diff --git a/colabfit/tools/configuration_set.py b/colabfit/tools/configuration_set.py index 086e3ba..6cbb007 100644 --- a/colabfit/tools/configuration_set.py +++ b/colabfit/tools/configuration_set.py @@ -39,8 +39,9 @@ class ConfigurationSet: """ - def __init__(self, configuration_ids, description, aggregated_info, ordered=False): + def __init__(self, configuration_ids, name, description, aggregated_info, ordered=False): self.configuration_ids = configuration_ids + self.name = name self.description = description self.aggregated_info = aggregated_info self.ordered = ordered diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index ae0bf19..587cf96 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -550,7 +550,7 @@ def _insert_data_generator( transform(atoms) - c_update_doc, c_hash = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, c_hash = _build_c_update_doc(atoms) available_keys = set().union(atoms.info.keys(), atoms.arrays.keys()) p_hash = None @@ -827,7 +827,7 @@ def _insert_data( transform(atoms) - c_update_doc, c_hash = _build_c_update_doc(atoms,coll_configurations) + c_update_doc, c_hash = _build_c_update_doc(atoms) #Old method processed_fields = process_species_list(atoms) # Add if doesn't exist, else update (since last-modified changed) @@ -1685,7 +1685,7 @@ def concatenate_configurations(self): self.database.concatenate_configurations() # TODO: If duplicate found, return original's id->Likewise for insert_dataset - def insert_configuration_set(self, hashes, description='', ordered=False, overloaded_cs_id=None, verbose=False): + def insert_configuration_set(self, hashes, name, description='', ordered=False, overloaded_cs_id=None, verbose=False): """ Inserts the configuration set of IDs to the database. @@ -1694,6 +1694,8 @@ def insert_configuration_set(self, hashes, description='', ordered=False, overlo hashes (list or str): The hashes of the configurations to include in the configuartion set. + name (str): + Name of CS---used in forming extended-id ordered (bool): Flag specifying if COs in CS should be considered ordered. overloaded_cs_id (str): @@ -1742,6 +1744,8 @@ def insert_configuration_set(self, hashes, description='', ordered=False, overlo }, '$setOnInsert': { SHORT_ID_STRING_NAME: cs_id, + 'name': name, + EXTENDED_ID_STRING_NAME: f'{name}__{cs_id}', 'description': description, 'hash': str(cs_hash), 'ordered': ordered @@ -1803,6 +1807,7 @@ def get_configuration_set(self, cs_id, resync=False): 'last_modified': cs_doc['last_modified'], 'configuration_set': ConfigurationSet( configuration_ids=cs_doc['relationships']['configurations'], + name=cs_doc['name'], description=cs_doc['description'], aggregated_info=cs_doc['aggregated_info'] ) @@ -1884,7 +1889,7 @@ def update_configuration_set(self, cs_id, add_ids=None, remove_ids=None): if len(ids) == init_len: raise RuntimeError('All configurations to be removed are not present in CS.') - + # TODO: Eric->add name below # insert new version of CS self.insert_configuration_set(ids, description=cs_doc['description'], overloaded_cs_id=new_cs_id) @@ -2333,7 +2338,6 @@ def insert_dataset( if len(id_prefix) > (MAX_STRING_LENGTH - len(ds_id) - 2): id_prefix = id_prefix[:MAX_STRING_LENGTH - len(ds_id) - 2] warnings.warn(f"ID prefix is too long. Clipping to {id_prefix}") - extended_id = f'{id_prefix}__{ds_id}' # TODO: get_dataset should be able to use extended-id; authors can't symbols @@ -3269,9 +3273,10 @@ def dataset_from_markdown( query=query, ravel=True ).tolist() - + # TODO: Eric ->add name below cs_id = self.insert_configuration_set( co_ids, + name='From-Markdown', description=row[header.index('Description')], verbose=True ) @@ -3980,7 +3985,7 @@ def load_data( # Moved out of static method to avoid changing insert_data* methods # Could consider changing in the future -def _build_c_update_doc(configuration,collection): +def _build_c_update_doc(configuration): processed_fields = configuration.configuration_summary() c_hash = str(hash(configuration)) c_update_doc = { From 2bdef2b930b0ccc88fb0b587e57be45696fd5654 Mon Sep 17 00:00:00 2001 From: efuem Date: Wed, 22 Jun 2022 16:15:53 -0500 Subject: [PATCH 22/27] Added Django to requirements --- .github/requirements.txt | 3 ++- setup.py | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/requirements.txt b/.github/requirements.txt index cc51d7e..dde5342 100644 --- a/.github/requirements.txt +++ b/.github/requirements.txt @@ -8,4 +8,5 @@ plotly pymongo biopython pytest -wheel \ No newline at end of file +wheel +django \ No newline at end of file diff --git a/setup.py b/setup.py index 3dc1d48..1a5557a 100644 --- a/setup.py +++ b/setup.py @@ -34,6 +34,7 @@ 'plotly', 'pymongo', 'biopython', - 'matplotlib' + 'matplotlib', + 'django' ], ) From 61dfb4596128b9a5f10ccec24a2fc8633e1e4483 Mon Sep 17 00:00:00 2001 From: efuem Date: Thu, 23 Jun 2022 09:12:05 -0500 Subject: [PATCH 23/27] Fixed stress definition --- colabfit/tools/property_definitions.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/colabfit/tools/property_definitions.py b/colabfit/tools/property_definitions.py index 7d0186f..a8f6467 100644 --- a/colabfit/tools/property_definitions.py +++ b/colabfit/tools/property_definitions.py @@ -48,14 +48,14 @@ "property-name": "cauchy-stress", "property-title": "Cauchy stress tensor from a static calculation", "property-description": "Full 3x3 Cauchy stress tensor from a calculation of a static configuration.", - "forces": { + "stress": { "type": "float", "has-unit": True, "extent": [ - ":", + 3, 3 ], "required": False, - "description": "The [x,y,z] components of the force on each particle." + "description": "Cauchy stress tensor." } } From 974121dd28d9812d4b062922a539140e6f46e994 Mon Sep 17 00:00:00 2001 From: efuem Date: Thu, 23 Jun 2022 09:22:42 -0500 Subject: [PATCH 24/27] Changed short-id to include only lowercase alphanumeric --- colabfit/tools/database.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index 587cf96..f88d497 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -6,6 +6,7 @@ import datetime import warnings import itertools +import string import numpy as np from tqdm import tqdm import multiprocessing @@ -4013,7 +4014,7 @@ def _build_c_update_doc(configuration): def generate_string(): - return get_random_string(12) + return get_random_string(12,allowed_chars=string.ascii_lowercase+'1234567890') class ConcatenationException(Exception): From 3c1ae7a21e2221246d61ce00ea5394d644c1a242 Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Fri, 12 Aug 2022 16:35:09 -0500 Subject: [PATCH 25/27] Add globbing to XYZ; allow elements=None --- colabfit/tools/converters.py | 364 ++++++++++++++++++----------------- colabfit/tools/database.py | 12 +- 2 files changed, 195 insertions(+), 181 deletions(-) diff --git a/colabfit/tools/converters.py b/colabfit/tools/converters.py index cf1fb4d..cf83429 100644 --- a/colabfit/tools/converters.py +++ b/colabfit/tools/converters.py @@ -83,52 +83,54 @@ class EXYZConverter(BaseConverter): """ def _load( self, file_path, name_field, elements, default_name, labels_field, - verbose + verbose, glob_string ): elements = set(elements) - images = read(file_path, slice(0, None), format='extxyz') - - for ai, atoms in enumerate(tqdm( - images, - desc='Loading data', - disable=not verbose - )): - a_elems = set(atoms.get_chemical_symbols()) - if not a_elems.issubset(elements): - raise RuntimeError( - f"Image {ai} elements {a_elems} is not a subset of "\ - "{elements}." - ) - - if name_field is None: - if ATOMS_NAME_FIELD not in atoms.info: - atoms.info[ATOMS_NAME_FIELD] = f"{default_name}_{ai}" - else: - if name_field in atoms.info: - name = atoms.info[name_field] - # del atoms.info[name_field] - atoms.info[ATOMS_NAME_FIELD] = name - else: + if glob_string is not None: + all_paths = list(Path(file_path).rglob(glob_string)) + else: + all_paths = [file_path] + + for p in all_paths: + images = read(p, slice(0, None), format='extxyz') + + for ai, atoms in enumerate(tqdm( + images, + desc='Loading data', + disable=not verbose + )): + a_elems = set(atoms.get_chemical_symbols()) + if not a_elems.issubset(elements): raise RuntimeError( - f"Field {name_field} not in atoms.info for index "\ - f"{len(images)}. Set `name_field=None` "\ - "to use `default_name`." + f"Image {ai} elements {a_elems} is not a subset of "\ + "{elements}." ) - if labels_field not in atoms.info: - atoms.info[ATOMS_LABELS_FIELD] = set() - else: - atoms.info[ATOMS_LABELS_FIELD] = set( - # [_.strip() for _ in atoms.info[labels_field].split(',')] - atoms.info[labels_field] - ) + if name_field is None: + if ATOMS_NAME_FIELD not in atoms.info: + atoms.info[ATOMS_NAME_FIELD] = f"{default_name}_{ai}" + else: + if name_field in atoms.info: + name = atoms.info[name_field] + # del atoms.info[name_field] + atoms.info[ATOMS_NAME_FIELD] = name + else: + raise RuntimeError( + f"Field {name_field} not in atoms.info for index "\ + f"{len(images)}. Set `name_field=None` "\ + "to use `default_name`." + ) - yield AtomicConfiguration.from_ase(atoms) - # images[ai] = Configuration.from_ase(atoms) + if labels_field not in atoms.info: + atoms.info[ATOMS_LABELS_FIELD] = set() + else: + atoms.info[ATOMS_LABELS_FIELD] = set( + atoms.info[labels_field] + ) - # return images + yield AtomicConfiguration.from_ase(atoms) class CFGConverter(BaseConverter): @@ -137,160 +139,166 @@ class CFGConverter(BaseConverter): """ def _load( self, file_path, name_field, elements, default_name, labels_field, - verbose + verbose, glob_string ): - with open(file_path) as cfg_file: - ai = 0 - - for line in tqdm( - cfg_file, - desc='Reading lines of CFG file ', - disable=not verbose - ): - line = line.strip() - - # Skip blank lines - if len(line) == 0: - continue - - # Found beginning of configuration - if line == 'BEGIN_CFG': - natoms = 0 - cell = None - symbols = None - positions = None - forces = None - energy = None - virial = None - features = {} - - elif line == 'Size': - natoms = int(cfg_file.readline().strip()) - - elif (line == 'SuperCell') or (line == 'Supercell'): - v1 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) - v2 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) - v3 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) - - cell = np.array([v1, v2, v3]) - - elif 'AtomData' in line: - symbols = [] - positions = np.zeros((natoms, 3)) - - fields = [l.strip() for l in line.split()[1:]] - - if 'fx' in fields: - forces = np.zeros((natoms, 3)) - - for ni in range(natoms): - newline = [ - l.strip() for l in cfg_file.readline().split() - ] - - for f, v in zip(fields, newline): - if f == 'type': - symbols.append(elements[int(v)]) - elif f == 'cartes_x': - positions[ni, 0] = float(v) - elif f == 'cartes_y': - positions[ni, 1] = float(v) - elif f == 'cartes_z': - positions[ni, 2] = float(v) - elif f == 'fx': - forces[ni, 0] = float(v) - elif f == 'fy': - forces[ni, 1] = float(v) - elif f == 'fz': - forces[ni, 2] = float(v) - - elif line == 'Energy': - energy = float(cfg_file.readline().strip()) - elif 'Stress' in line: - check = [l.strip() for l in line.split()] - - if tuple(check[1:]) != ('xx', 'yy', 'zz', 'yz', 'xz', 'xy'): - raise RuntimeError( - "CFG file format error. Check 'PlusStress' lines" - ) + if glob_string is not None: + all_paths = list(Path(file_path).rglob(file_path)) + else: + all_paths = [file_path] + + for p in all_paths: + with open(p) as cfg_file: + ai = 0 + + for line in tqdm( + cfg_file, + desc='Reading lines of CFG file ', + disable=not verbose + ): + line = line.strip() + + # Skip blank lines + if len(line) == 0: + continue + + # Found beginning of configuration + if line == 'BEGIN_CFG': + natoms = 0 + cell = None + symbols = None + positions = None + forces = None + energy = None + virial = None + features = {} + + elif line == 'Size': + natoms = int(cfg_file.readline().strip()) + + elif (line == 'SuperCell') or (line == 'Supercell'): + v1 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) + v2 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) + v3 = np.array([float(v.strip()) for v in cfg_file.readline().split()]) + + cell = np.array([v1, v2, v3]) + + elif 'AtomData' in line: + symbols = [] + positions = np.zeros((natoms, 3)) + + fields = [l.strip() for l in line.split()[1:]] + + if 'fx' in fields: + forces = np.zeros((natoms, 3)) + + for ni in range(natoms): + newline = [ + l.strip() for l in cfg_file.readline().split() + ] + + for f, v in zip(fields, newline): + if f == 'type': + symbols.append(elements[int(v)]) + elif f == 'cartes_x': + positions[ni, 0] = float(v) + elif f == 'cartes_y': + positions[ni, 1] = float(v) + elif f == 'cartes_z': + positions[ni, 2] = float(v) + elif f == 'fx': + forces[ni, 0] = float(v) + elif f == 'fy': + forces[ni, 1] = float(v) + elif f == 'fz': + forces[ni, 2] = float(v) + + elif line == 'Energy': + energy = float(cfg_file.readline().strip()) + elif 'Stress' in line: + check = [l.strip() for l in line.split()] + + if tuple(check[1:]) != ('xx', 'yy', 'zz', 'yz', 'xz', 'xy'): + raise RuntimeError( + "CFG file format error. Check 'PlusStress' lines" + ) - tmp = np.array([ - float(v.strip()) for v in cfg_file.readline().split() - ]) - - virial = np.zeros((3, 3)) - virial[0, 0] = tmp[0] - virial[1, 1] = tmp[1] - virial[2, 2] = tmp[2] - virial[1, 2] = tmp[3] - virial[2, 1] = tmp[3] - virial[0, 2] = tmp[4] - virial[2, 0] = tmp[4] - virial[0, 1] = tmp[5] - virial[1, 0] = tmp[5] - - elif 'Feature' in line: - split = [l.strip() for l in line.split()] - - feat_name = split[1] - feat_val = split[2] - - # Uses list - if feat_name not in features: - features[feat_name] = [feat_val] - else: - features[feat_name].append(feat_val) + tmp = np.array([ + float(v.strip()) for v in cfg_file.readline().split() + ]) + + virial = np.zeros((3, 3)) + virial[0, 0] = tmp[0] + virial[1, 1] = tmp[1] + virial[2, 2] = tmp[2] + virial[1, 2] = tmp[3] + virial[2, 1] = tmp[3] + virial[0, 2] = tmp[4] + virial[2, 0] = tmp[4] + virial[0, 1] = tmp[5] + virial[1, 0] = tmp[5] + + elif 'Feature' in line: + split = [l.strip() for l in line.split()] + + feat_name = split[1] + feat_val = split[2] + + # Uses list + if feat_name not in features: + features[feat_name] = [feat_val] + else: + features[feat_name].append(feat_val) - elif line == 'END_CFG': - molecule = (cell is None) - pbc = None if molecule else True + elif line == 'END_CFG': + molecule = (cell is None) + pbc = None if molecule else True - atoms = Atoms( - symbols=symbols, - positions=positions, - pbc=pbc, - cell=cell, - ) + atoms = Atoms( + symbols=symbols, + positions=positions, + pbc=pbc, + cell=cell, + ) - if energy is not None: - atoms.info['energy'] = energy + if energy is not None: + atoms.info['energy'] = energy - if forces is not None: - atoms.arrays['forces'] = forces + if forces is not None: + atoms.arrays['forces'] = forces - if virial is not None: - atoms.info['virial'] = virial + if virial is not None: + atoms.info['virial'] = virial - # Add additional textual information - for feat, lst in features.items(): - atoms.info[feat] = ' '.join(lst) + # Add additional textual information + for feat, lst in features.items(): + atoms.info[feat] = ' '.join(lst) - # Parse name, if it exists - if name_field is None: - atoms.info[ATOMS_NAME_FIELD] = f"{default_name}_{ai}" - else: - if name_field in atoms.info: - name = atoms.info[name_field] - # del atoms.info[name_field] - atoms.info[ATOMS_NAME_FIELD] = name + # Parse name, if it exists + if name_field is None: + atoms.info[ATOMS_NAME_FIELD] = f"{default_name}_{ai}" else: - raise RuntimeError( - f"Field {name_field} not in atoms.info for index "\ - f"{ai}. Set `name_field=None` "\ - "to use `default_name`." + if name_field in atoms.info: + name = atoms.info[name_field] + # del atoms.info[name_field] + atoms.info[ATOMS_NAME_FIELD] = name + else: + raise RuntimeError( + f"Field {name_field} not in atoms.info for index "\ + f"{ai}. Set `name_field=None` "\ + "to use `default_name`." + ) + + if labels_field not in atoms.info: + atoms.info[ATOMS_LABELS_FIELD] = set() + else: + atoms.info[ATOMS_LABELS_FIELD] = set( + # [_.strip() for _ in atoms.info[labels_field].split(',')] + atoms.info[labels_field] ) - if labels_field not in atoms.info: - atoms.info[ATOMS_LABELS_FIELD] = set() - else: - atoms.info[ATOMS_LABELS_FIELD] = set( - # [_.strip() for _ in atoms.info[labels_field].split(',')] - atoms.info[labels_field] - ) - - yield AtomicConfiguration.from_ase(atoms) - ai += 1 + yield AtomicConfiguration.from_ase(atoms) + ai += 1 class FolderConverter(BaseConverter): """ diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index d8b84cf..f775872 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -8,6 +8,7 @@ import itertools import string import numpy as np +import periodictable from tqdm import tqdm import multiprocessing from copy import deepcopy @@ -3929,7 +3930,8 @@ def load_data( `file_format == 'folder'`, `name_field` will be set to 'name'. elements (list): - A list of strings of element types + A list of strings of allowed element types. If None, all element + types are allowed. default_name (list): Default name to be used if `name_field==None`. @@ -3945,8 +3947,7 @@ def load_data( glob_string (str): A string to use with `Path(file_path).rglob(glob_string)` to - generate a list of files to be passed to `self.reader`. Only used - for `file_format == 'folder'`. + generate a list of files to be passed to `self.reader`. generator (bool, default=True): If True, returns a generator of Configurations. If False, returns a @@ -3959,6 +3960,10 @@ def load_data( `converter.load(..., **kwargs)` """ + if elements is None: + elements = [e.symbol for e in periodictable.elements] + elements.remove('n') + if file_format == 'folder': if reader is None: raise RuntimeError( @@ -3996,6 +4001,7 @@ def load_data( elements=elements, default_name=default_name, labels_field=labels_field, + glob_string=glob_string, verbose=verbose, ) else: From 473e655b04343e059eba7fb8e33b1693a56de155 Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Fri, 12 Aug 2022 18:01:29 -0500 Subject: [PATCH 26/27] Adding default setting keys --- colabfit/tools/database.py | 36 ++++++++++++++++++++++-------------- 1 file changed, 22 insertions(+), 14 deletions(-) diff --git a/colabfit/tools/database.py b/colabfit/tools/database.py index f775872..4d28b0e 100644 --- a/colabfit/tools/database.py +++ b/colabfit/tools/database.py @@ -619,15 +619,19 @@ def _insert_data_generator( gathered_fields = {} for ps_field in all_ps_fields: - psf_key = pso_map[ps_field]['field'] - if ps_field in atoms.info: - v = atoms.info[psf_key] - elif ps_field in atoms.arrays: - v = atoms.arrays[psf_key] + if 'value' in pso_map[ps_field]: + v = pso_map[ps_field]['value'] else: - # No keys are required; ignored if missing - continue + psf_key = pso_map[ps_field]['field'] + + if ps_field in atoms.info: + v = atoms.info[psf_key] + elif ps_field in atoms.arrays: + v = atoms.arrays[psf_key] + else: + # No keys are required; ignored if missing + continue gathered_fields[ps_field] = { # 'required': pso_map[ps_field]['required'], @@ -934,15 +938,19 @@ def _insert_data( gathered_fields = {} for ps_field in all_ps_fields: - psf_key = pso_map[ps_field]['field'] - if ps_field in atoms.info: - v = atoms.info[psf_key] - elif ps_field in atoms.arrays: - v = atoms.arrays[psf_key] + if 'value' in pso_map[ps_field]: + v = pso_map[ps_field]['value'] else: - # No keys are required; ignored if missing - continue + psf_key = pso_map[ps_field]['field'] + + if ps_field in atoms.info: + v = atoms.info[psf_key] + elif ps_field in atoms.arrays: + v = atoms.arrays[psf_key] + else: + # No keys are required; ignored if missing + continue gathered_fields[ps_field] = { # 'required': pso_map[ps_field]['required'], From e98016ee36ff9f68892c074f26da9d6d85db51bf Mon Sep 17 00:00:00 2001 From: Josh Vita Date: Fri, 12 Aug 2022 18:07:01 -0500 Subject: [PATCH 27/27] Add free energy definition --- .../examples/definitions/free-energy.json | 27 +++++++++++++++++++ 1 file changed, 27 insertions(+) create mode 100644 colabfit/examples/definitions/free-energy.json diff --git a/colabfit/examples/definitions/free-energy.json b/colabfit/examples/definitions/free-energy.json new file mode 100644 index 0000000..26ca049 --- /dev/null +++ b/colabfit/examples/definitions/free-energy.json @@ -0,0 +1,27 @@ +{ + "property-id": "tag:staff@noreply.colabfit.org,2022-05-30:property/free-energy", + "property-name": "free-energy", + "property-title": "Free energy from a static calculation", + "property-description": "Free energy from a calculation of a static configuration. Energies must be specified to be per-atom or supercell. If a reference energy has been used, this must be specified as well.", + "energy": { + "type": "float", + "has-unit": true, + "extent": [], + "required": false, + "description": "The free energy of the system." + }, + "per-atom": { + "type": "bool", + "has-unit": false, + "extent": [], + "required": true, + "description": "If True, \"energy\" is the total energy of the system, and has NOT been divided by the number of atoms in the configuration." + }, + "reference-energy": { + "type": "float", + "has-unit": true, + "extent": [], + "required": false, + "description": "If provided, then \"energy\" is the energy (either of the whole system, or per-atom) LESS the energy of a reference configuration (E = E_0 - E_reference). Note that \"reference-energy\" is just provided for documentation, and that \"energy\" should already have this value subtracted off. The reference energy must have the same units as \"energy\"." + } +} \ No newline at end of file