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
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int32 | structure_hash
string | multiplicity
int32 | software
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string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | 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
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string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
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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
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| false | null | null | -785.444704 | null | 0.542571 | 1.378273 | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"} | MD_1122367881187222415458200 | 2024-09-28T17:59:28 | 2033916316943836450005696127652790650147417750426281549922755893951625833785620282516657813516497147261674773185272959626165740585946788698017780785459699 | PO_2033916316943836450005696 | null | null | null | [
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| [
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| 2024-09-28T21:59:27 | 25978012648137136 | CO_25978012648137136 | CrCoNi_Cao_2022 | [
"Yifan Cao",
"Killian Sheriff",
"Rodrigo Freitas"
]
| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
"Co",
"Cr",
"Ni"
]
| 3 | 1,257 | 1,257 | 108,684 | 0 | 1,257 | 0 | 1,257 | 0 | 1,257 | -595.097504 | 17,061.821822 | 0 | 2024-09-28T18:04:34 | [
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| false | null | null | -781.478176 | null | 0.309284 | 0.840473 | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"} | MD_1122367881187222415458200 | 2024-09-28T17:59:28 | 2038890498777194575218715614596026802341099197468234029694889308900816024365870976548503561037590140500709046192340087054926959782015519331980107250408841 | PO_2038890498777194575218715 | null | null | null | [
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| 2024-09-28T21:59:27 | 1269111216178559490 | CO_1269111216178559490 | CrCoNi_Cao_2022 | [
"Yifan Cao",
"Killian Sheriff",
"Rodrigo Freitas"
]
| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| 3 | 1,257 | 1,257 | 108,684 | 0 | 1,257 | 0 | 1,257 | 0 | 1,257 | -595.097504 | 17,061.821822 | 0 | 2024-09-28T18:04:34 | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| 2024-09-28T21:59:27 | 2122553339420515295 | CO_2122553339420515295 | CrCoNi_Cao_2022 | [
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| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
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| false | null | null | -492.017513 | null | 1.747498 | 4.326964 | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677225320299274435169359851910102539153465005217", "id": "MD_1122367881187222415458200"} | MD_1122367881187222415458200 | 2024-09-28T17:59:29 | 5085241381703270085749592867542730467115092370481550092659503675490177822552936680101685666048936123229317022229176358576097315305722223957938932317094329 | PO_5085241381703270085749592 | null | null | null | [
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| [
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| 2024-09-28T21:59:28 | 998964210033156631 | CO_998964210033156631 | CrCoNi_Cao_2022 | [
"Yifan Cao",
"Killian Sheriff",
"Rodrigo Freitas"
]
| Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors) | [
"Co",
"Cr",
"Ni"
]
| 3 | 1,257 | 1,257 | 108,684 | 0 | 1,257 | 0 | 1,257 | 0 | 1,257 | -595.097504 | 17,061.821822 | 0 | 2024-09-28T18:04:34 | [
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| MIT | {'source-publication': 'https://arxiv.org/abs/2311.01545', 'source-data': 'https://github.com/yifan-henry-cao/MachineLearningPotential/blob/main/Training_datasets/Training_Cao_20220823.cfg', 'other': None} | null | 11652083751917876734164219867132588492045525037968716484111546246385739310208757371139522634077262996315936788090351367040282952036046214171883693337811169 | DS_z2mkok0egrm8_0 | CrCoNi_Cao_2022__Cao-Sheriff-Freitas__DS_z2mkok0egrm8_0 |
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Dataset
CrCoNi Cao 2022
Description
Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors)
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yifan Cao, Killian Sheriff, Rodrigo Freitas
Publication
https://arxiv.org/abs/2311.01545
Original data link
License
MIT
Number of unique molecular configurations
1257
Number of atoms
108684
Elements included
Co, Cr, Ni
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Cao, Y., Sheriff, K., and Freitas, R. CrCoNi Cao 2022. ColabFit, 2024. https://doi.org/10.60732/76208b62
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