Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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CrNbOs6W2 | CrNbOs6W2 | A6B2CD | [
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| [
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| 2023-12-11T13:56:18 | 10008325978627769958842244650975211048342712357626327113109798292330909197845128610115392470955434939551227179461005771310767997223980589205308861652011755 | CO_1000832597862776995884224 | Carolina_Materials | [
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"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
AuLi2N6Nb | AuLi2N6Nb | A6B2CD | [
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| 3 | 1105991485491161975549331434631854356235786593777052339645169487470813759910353402677010837444998920613692589651120972163896101956239374587048099743594856 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | -1.997 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:45:03 | 7581114870954824431536403688648595654843680010488656853194963352403013017533183145774530463100215548164271959549232360216853488756176899573959017645286374 | PO_7581114870954824431536403 | {"_cell_formula_units_Z": "1", "_cell_volume": "131.42862887", "_chemical_formula_structural": "Li2NbAuN6", "_chemical_formula_sum": "'Li2 Nb1 Au1 N6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li2Nb1Au1N6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5856776980714920003540733995782225988099804551431430776137132378911132375084773655861865652227124506940171603987925846175741964907036153907187415366918514", "id": "MD_5856776980714920003540733"} | MD_5856776980714920003540733 | null | [
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| 2023-12-11T13:56:06 | 10009725091570347654609973401070247251973818921998114028133413532402838084523879259848329710092609516430490465034736745224813898559928676216568600945587491 | CO_1000972509157034765460997 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Hg6In2LiRe | Hg6In2LiRe | A6B2CD | [
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| [
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| 2023-12-11T13:55:55 | 10010837395107889583153383998172586624576802809356894211919685532027777343392980778164511044240190968857757679000987752274715907121001771481146208548529203 | CO_1001083739510788958315338 | Carolina_Materials | [
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"Yuqi Song",
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Ca2ReRh6Se | Ca2ReRh6Se | A6B2CD | [
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| [
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| 2023-12-11T13:56:12 | 10010842380316440506770583933937702829935703970813973921444335547039965832564187798195478488130847612755396575564014795738475216901549414186923362032329904 | CO_1001084238031644050677058 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Pd6TaTc2Tl | Pd6TaTc2Tl | A6B2CD | [
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| 2023-12-11T13:56:05 | 10018297288971918003063395886965508550815322346753818109152378923268171124912072076638368464762937211031490588239519874321923572692002930152149048258338754 | CO_1001829728897191800306339 | Carolina_Materials | [
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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BeCl6HfHg2 | BeCl6HfHg2 | A6B2CD | [
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| 2023-12-11T13:56:09 | 10022596188826994168819713935162682004727228698388729944432026248639246189779091058814979201041531264962836065326248523761535198730369657453782625207726547 | CO_1002259618882699416881971 | Carolina_Materials | [
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"Yuqi Song",
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]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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Cl24Ga4Tc4 | Cl6GaTc | A6BC | [
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| 3 | 7927853157299213826620820026276099147248392223908083055220202576866064124816334216435308422864178586165977017609296338766799722999512531204192527903900083 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | -1.259 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:45:59 | 4992649174021876422298761818972927104961221243946845712992866716284539512193271808561530001658997831673429687984725904533744045342465668394290829929192445 | PO_4992649174021876422298761 | {"_cell_formula_units_Z": "4", "_cell_volume": "894.04612149", "_chemical_formula_structural": "GaTcCl6", "_chemical_formula_sum": "'Ga4 Tc4 Cl24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Ga4Tc4Cl24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "13222342674202802784550528665882389426713063267527389672353386544295211235375599121035464171824803402914148168161684312371171394084874042378828055872858532", "id": "MD_1322234267420280278455052"} | MD_1322234267420280278455052 | null | [
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| [
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| 2023-12-11T13:56:04 | 10023999231043177516003371147445785088641075117598015731936368386083551425068342101809934831990152763998254097316878838119929495527261354539609563437638481 | CO_1002399923104317751600337 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
AlCuGe6Mg2 | AlCuGe6Mg2 | A6B2CD | [
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| [
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| 3 | 13351759543417632219266599109516725534255897440260435995227054722948671831884911460031098000833444651292993541161262769285859135122352023397782016656887907 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 0.987 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:45:08 | 2476515519105732868883871653733845055584104725919023751273577134688105749225722941913986885706516671021027773290156532955917792800410273268927801248469368 | PO_2476515519105732868883871 | {"_cell_formula_units_Z": "1", "_cell_volume": "247.31384364", "_chemical_formula_structural": "Mg2AlCuGe6", "_chemical_formula_sum": "'Mg2 Al1 Cu1 Ge6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg2Al1Cu1Ge6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8437986101315908584283459636304746891623463801479486378254985421915816174231619657090636319536294882058953674361835656341228185809279969947436095800136267", "id": "MD_8437986101315908584283459"} | MD_8437986101315908584283459 | null | [
"carolina_materials_43461"
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| [
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| 2023-12-11T13:55:57 | 10028766684330501755277340974616474841053684288640058215119760188629756842691638718423792151834084988977721117556411047893311005951903135443991902009691165 | CO_1002876668433050175527734 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
"Ir",
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"S",
"Te",
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"Ru",
"Os",
"Co",
"Ca",
"Re",
"Mo",
"Cl",
"H",
"Cs",
"In",
"Po"
]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
CAl6Sc2Tc | Al6CSc2Tc | A6B2CD | [
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| [
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| 2023-12-11T13:56:06 | 1003028485894064545430341169562619325637596347391227932439311666391528596696982642338354066737063121021014204403970132773791965410427404969856696172815858 | CO_1003028485894064545430341 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Co6IInLi2 | Co6IInLi2 | A6B2CD | [
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| 3 | 830397010219871122794845371522167549515250750871654014322066690591185313948096691341219089201480009561510128290063890341906152268029315969067872317979490 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 1.038 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:02:27 | 12209489500865075832471868622647364219618318693757231198754649391923346781895384383565763457003724580188782132432176347361672829750270508851611369951573279 | PO_1220948950086507583247186 | {"_cell_formula_units_Z": "1", "_cell_volume": "130.14443752", "_chemical_formula_structural": "Li2InCo6I", "_chemical_formula_sum": "'Li2 In1 Co6 I1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li2In1Co6I1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6938037521081518066516911186980060148122203608146539249634732141287688702649107146486031455811879964803316209424549354733654770598838863081888154413478001", "id": "MD_6938037521081518066516911"} | MD_6938037521081518066516911 | null | [
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| [
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| 2023-12-11T13:56:02 | 10033022894286825163266245713565016337383849704584577561745759931609226522048419901581513458956444994735100493916813054994257054900211216286110660853902804 | CO_1003302289428682516326624 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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]
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Hf6PbRbTa2 | Hf6PbRbTa2 | A6B2CD | [
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| 2023-12-11T13:56:02 | 10039314788367071809031333345710633509985620826393973676037872622912607222213894633584110805414183353668435733644362413921297088430646693145532760845878863 | CO_1003931478836707180903133 | Carolina_Materials | [
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"Ming Hu",
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"Yuqi Song",
"Alireza Nasiri",
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Al2CoO6Zn | Al2CoO6Zn | A6B2CD | [
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| 3 | 5480075056229886423981517327972578964274270807987253108405757866893953143496725160325352003466155814534373215421219859445887132677415441719421962893353636 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | -2.195 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:44:22 | 10019973308260932224635118122477368100591439996030294244380482984189252559429771152599877254150071180249371814315354993758227407251250982737956523366756700 | PO_1001997330826093222463511 | {"_cell_formula_units_Z": "1", "_cell_volume": "103.78460011", "_chemical_formula_structural": "Al2ZnCoO6", "_chemical_formula_sum": "'Al2 Zn1 Co1 O6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al2Zn1Co1O6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5705806959301352093121392231028850902410810998504743807619909479281792308633958092427630099945244407901593724912410766551142751262610248318872922532871864", "id": "MD_5705806959301352093121392"} | MD_5705806959301352093121392 | null | [
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| [
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| 2023-12-11T13:56:09 | 10040910938369549587130364075774615873304023480936560443234074316356805347484027513533196358547400750863717099504302136482332581666953740840835274076940289 | CO_1004091093836954958713036 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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]
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Ag2RbRe6Se | Ag2RbRe6Se | A6B2CD | [
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| [
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| 2023-12-11T13:56:12 | 10043060328292597938529246568877694422096528985447964714237528245014084311771627520277872288250590576123538232728713039490417784671392837274533939611104406 | CO_1004306032829259793852924 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
FeP6Pd2Te | FeP6Pd2Te | A6B2CD | [
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| [
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| 3 | 810641013141135835996153902682659091512518282834526170272290691230856035187847703324241119774103688964415400050764204132202568130732242030504230277972418 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 1.076 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:26:37 | 9142213542974110920743130557438643679453640857499927742004919626550255214643748172177393642209761036105627739930856250412191056216267897772475182083054491 | PO_9142213542974110920743130 | {"_cell_formula_units_Z": "1", "_cell_volume": "200.29477022", "_chemical_formula_structural": "FeTe(P3Pd)2", "_chemical_formula_sum": "'Fe1 Te1 P6 Pd2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Fe1Te1P6Pd2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6345114008615148583700973717708152700588599099512931023941633165949177016937644328416884230952227471488984635575365667221252641969059514617583165447270065", "id": "MD_6345114008615148583700973"} | MD_6345114008615148583700973 | null | [
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| [
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| 2023-12-11T13:56:13 | 10044366557561938932082023741319719182808922687369738494495826921892378874950768972132775984693552900015554344740185526521629798530269350093235474593306935 | CO_1004436655756193893208202 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Al6BrCo2In | Al6BrCo2In | A6B2CD | [
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| 2023-12-11T13:56:00 | 10045072160419486166815963736173025064872667456891394509236853137256040412919653228487616368961571931352677553218952194187955661592238826999687152205684610 | CO_1004507216041948616681596 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
B8Br4Sn4 | B2BrSn | A2BC | [
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| 2023-12-11T13:56:06 | 10049466305851503761048551798237661658002802270342333564738254160253459435162510005401933008206207039537596419110114687476275376908245453788081397148888240 | CO_1004946630585150376104855 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
H24Cd4Rb4Si4 | CdH6RbSi | A6BCD | [
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| 3 | 1290541654255858923316777441689885661872551974802553746112223461145185515790034564973011042481198338152493660886758088151254121581029260114765883063030791 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | -1.147 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:44:05 | 333505555713781879153439548756262144382596288296758710233296885648344290351363814067736718172374392999103757802483847250824648592804936084065366943298111 | PO_3335055557137818791534395 | {"_cell_formula_units_Z": "4", "_cell_volume": "441.35554132", "_chemical_formula_structural": "RbCdSiH6", "_chemical_formula_sum": "'Rb4 Cd4 Si4 H24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Rb4Cd4Si4H24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "6212524439148338915382997569586404093387429691744834054551277198759068011813937965604591707370155994961023361707321973268749932816649259617662906140582111", "id": "MD_6212524439148338915382997"} | MD_6212524439148338915382997 | null | [
"carolina_materials_37468"
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| [
"DS_r2r8k3fyb6ny_0"
]
| 2023-12-11T13:56:04 | 10050869184928798983731109340099100377443802663160725908371619396991820772858034616103208893424073954855051745039174231885383916094221001361625022677102220 | CO_1005086918492879898373110 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
"Ir",
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"H",
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]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Be6CuVZr2 | Be6CuVZr2 | A6B2CD | [
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| [
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| [
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| 3 | 2963611321450885400476004914758066800814571223561561211476009381263370980718014382097004639412593943998686199735591363711494702067685568049922171168350575 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 0.373 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T23:56:50 | 12022830366415247384899230458124755200384890516057462410811927311121456368246597828050625734197993498726025308851021481425941510088585159585939515329607942 | PO_1202283036641524738489923 | {"_cell_formula_units_Z": "1", "_cell_volume": "134.54361634", "_chemical_formula_structural": "Zr2Be6VCu", "_chemical_formula_sum": "'Zr2 Be6 V1 Cu1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Zr2Be6V1Cu1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2747596599133810235398969386533278092428862585937820342200425052084063190990147964833600385928482126161313995668307413767348332435832618887981708718791624", "id": "MD_2747596599133810235398969"} | MD_2747596599133810235398969 | null | [
"carolina_materials_23428"
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| [
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| 2023-12-11T13:56:02 | 10052459328528547757376401166242303609293910849733600961073568110124078837635223993375542241635172281943137369824173447988202019446284811562959080181240055 | CO_1005245932852854775737640 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
"Ir",
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"S",
"Te",
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"Os",
"Co",
"Ca",
"Re",
"Mo",
"Cl",
"H",
"Cs",
"In",
"Po"
]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
PtRbTe2W6 | PtRbTe2W6 | A6B2CD | [
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| [
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| 2023-12-11T13:56:12 | 1005373339959495678420172738414554344294613671935237510348500245864517492702578350841831048772993749154115099323310312820341134845611482035004026920774286 | CO_1005373339959495678420172 | Carolina_Materials | [
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"Ming Hu",
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"Yuqi Song",
"Alireza Nasiri",
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| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
BeHfN2S6 | BeHfN2S6 | A6B2CD | [
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| 2023-12-11T13:56:08 | 10055213636037792226542755754410034313204532927744928269827350165181396323446547252537250207925451409245732173009486167519004006906925397600934610990290145 | CO_1005521363603779222654275 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
H24Pd4Rh4Si4 | H6PdRhSi | A6BCD | [
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| 3 | 2469964306680039973528931807101875727685532959991520055215175801632540110507914226881740470676039593316595611929442273346124442695151226109772225750732089 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | -1.341 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:23:59 | 10946664182285134197935343980792071826674138284438163944782229224613065960667469397709811680384457619719412399391514505543388881321430630508392522848202556 | PO_1094666418228513419793534 | {"_cell_formula_units_Z": "4", "_cell_volume": "277.91537577", "_chemical_formula_structural": "SiH6PdRh", "_chemical_formula_sum": "'Si4 H24 Pd4 Rh4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Si4H24Pd4Rh4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "8862848551670227132067821317797209664345181527991611088886713327101692184706395398812470776421203962160219624573494610087990688286083438947600230739418343", "id": "MD_8862848551670227132067821"} | MD_8862848551670227132067821 | null | [
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| [
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| 2023-12-11T13:56:02 | 10058424591308032165997098169435374138482108522146956011096996793928916570057563677872853279500231305084352222115829494034839517847283827092481893256069934 | CO_1005842459130803216599709 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
AgGa6RhSn2 | AgGa6RhSn2 | A6B2CD | [
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| 3 | 9404132590157324748743369893873616034195108386861856412484891327230371729105362302048036998169352087386527578411036292966247649711951279702077943958270304 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 0.868 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:43:54 | 4146122017838629474657585856847627780837773115465769461313477316061547913190480644216852392769905750980934059515350456543353346359762480549674506522950870 | PO_4146122017838629474657585 | {"_cell_formula_units_Z": "1", "_cell_volume": "287.83188441", "_chemical_formula_structural": "Ga6AgSn2Rh", "_chemical_formula_sum": "'Ga6 Ag1 Sn2 Rh1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ga6Ag1Sn2Rh1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12107026157869747640763363670345075526506380709323025818608977541188533196117971101448291958086128100399766833614978800561966440756401957107723746152890277", "id": "MD_1210702615786974764076336"} | MD_1210702615786974764076336 | null | [
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| [
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| 2023-12-11T13:56:13 | 10059176782682566494948719165692830926760937180404427241507253552603842067583101205099654150340274097089033486865401243029462798421751560363749766936662500 | CO_1005917678268256649494871 | Carolina_Materials | [
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"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
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]
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
Al6AuCr2Mg | Al6AuCr2Mg | A6B2CD | [
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| 3 | 10811578792106945588534397696440019627126282528970927920884411588657044625131319352040774154831468423327232027976648394257520274554014803155141495014949088 | 1 | VASP | DFT-PBE | null | [] | null | [] | null | null | null | null | 0.556 | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T19:44:29 | 7267323106628830229127825808204886157345108356315562105391939700425956117161882570081306936704518416603078017930618724401116399609633560248438939553640539 | PO_7267323106628830229127825 | {"_cell_formula_units_Z": "1", "_cell_volume": "199.59109064", "_chemical_formula_structural": "MgAl6Cr2Au", "_chemical_formula_sum": "'Mg1 Al6 Cr2 Au1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg1Al6Cr2Au1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5294764930887900751010801629977738380588907149219613079049067742758998475531323947458742509965234138914000755359055064674541321655389492311650907911914763", "id": "MD_5294764930887900751010801"} | MD_5294764930887900751010801 | null | [
"carolina_materials_194105"
]
| [
"DS_r2r8k3fyb6ny_0"
]
| 2023-12-11T13:56:14 | 10065032231578714865739462145203972335916063000434604240607208340497303343129430929701656244446826841893818423662952815321566684280323304996302952385629565 | CO_1006503223157871486573946 | Carolina_Materials | [
"Yong Zhao",
"Mohammed Al-Fahdi",
"Ming Hu",
"Edirisuriya M. D. Siriwardane",
"Yuqi Song",
"Alireza Nasiri",
"Jianjun Hu"
]
| Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. | [
"Ir",
"Li",
"S",
"Te",
"Bi",
"Ga",
"I",
"Br",
"F",
"Sn",
"Mg",
"Rh",
"Si",
"Ta",
"Fe",
"V",
"Mn",
"Ni",
"Tc",
"Tl",
"Al",
"Ba",
"Zn",
"Zr",
"K",
"Pb",
"Se",
"B",
"C",
"Pt",
"Sb",
"O",
"W",
"Y",
"Ag",
"Ge",
"P",
"Ti",
"Cu",
"Pd",
"Au",
"N",
"As",
"Sr",
"Cr",
"Hg",
"Sc",
"Hf",
"Be",
"Na",
"Cd",
"Nb",
"Rb",
"Ru",
"Os",
"Co",
"Ca",
"Re",
"Mo",
"Cl",
"H",
"Cs",
"In",
"Po"
]
| 64 | 214,267 | 214,280 | 3,168,502 | 0 | 214,267 | 0 | 214,267 | 0 | 0 | null | null | 214,267 | 2023-12-11T09:04:26 | [
[
1,
1,
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| [
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| 2023 | [
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0.010365466078291887,
0.00007195829448742655
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1002/advs.202100566', 'source-data': 'https://zenodo.org/records/8381476', 'other': ['http://www.carolinamatdb.org/', 'https://github.com/IntelLabs/matsciml']} | 10.60732/f2f98394 | 10703661147251323128728976261306245235077851525153424485234850791544173739435976552080207330589510746903956127319036077301949092226158989910342176843290143 | DS_r2r8k3fyb6ny_0 | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
End of preview. Expand
in Data Studio
Cite this dataset
Zhao, Y., Al-Fahdi, M., Hu, M., Siriwardane, E. M. D., Song, Y., Nasiri, A., and Hu, J. Carolina Materials. ColabFit, 2023. https://doi.org/10.60732/f2f98394
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_r2r8k3fyb6ny_0
Dataset Name
Carolina Materials
Description
Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yong Zhao, Mohammed Al-Fahdi, Ming Hu, Edirisuriya M. D. Siriwardane, Yuqi Song, Alireza Nasiri, Jianjun Hu
Publication
https://doi.org/10.1002/advs.202100566
Original data link
https://zenodo.org/records/8381476
License
CC-BY-4.0
Number of unique molecular configurations
214280
Number of atoms
3168502
Elements included
Ir, Li, S, Te, Bi, Ga, I, Br, F, Sn, Mg, Rh, Si, Ta, Fe, V, Mn, Ni, Tc, Tl, Al, Ba, Zn, Zr, K, Pb, Se, B, C, Pt, Sb, O, W, Y, Ag, Ge, P, Ti, Cu, Pd, Au, N, As, Sr, Cr, Hg, Sc, Hf, Be, Na, Cd, Nb, Rb, Ru, Os, Co, Ca, Re, Mo, Cl, H, Cs, In, Po
Properties included
formation energy, atomic forces, cauchy stress
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