property_id
string | property_hash
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timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
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string | structure_hash
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list | pbc
list | chemical_formula_hill
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string | chemical_formula_anonymous
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000093353675246746175627
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| 2025-04-16T19:57:32
|
DS_03ph25s4yepy_0
| 1
|
VASP
|
DFT-LDA
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[
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In32P33
|
In32P33
|
A33B32
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15,
15,
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15,
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] | 65
| 2
| 3
|
[
1,
1,
1
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[
"s_iP/iP_0_p001iCs_tdC_sc3k2cl_d0lda7"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000470045126632536496240
|
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| 2025-04-16T17:59:02
|
DS_03ph25s4yepy_0
| 1
|
VASP
|
DFT-LDA
| -18.764487
|
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CO_3136632523895156558252290
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In4P4
|
InP
|
AB
|
[
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[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1000481860767609371019730
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| 2025-04-16T18:55:10
|
DS_03ph25s4yepy_0
| 1
|
VASP
|
DFT-LDA
| -38.69826
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CO_1165553829899347648455153
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[
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In4P4
|
InP
|
AB
|
[
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[
0.5,
0.5
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[
49,
49,
49,
49,
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15,
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15
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"EOS/InP_eos_1781"
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1000500094818529008139620
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| 2025-04-16T16:46:19
|
DS_03ph25s4yepy_0
| 1
|
VASP
|
DFT-LDA
| -18.586221
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] | null | null | null | null | null | null | 11.150393
| 11.150393
| null |
CO_3143028231106707442237742
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In4P4
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InP
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AB
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001000524234437893485826
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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In32P33
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In32P33
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A33B32
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001236916723556574589989
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| 2025-04-16T17:11:48
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DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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In32P33
|
In32P33
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A33B32
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001674754073764247928144
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| 2025-04-16T19:07:32
|
DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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CO_1326457211723126349852124
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In4P4
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InP
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AB
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| 2
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|
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1001685857374180473762403
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| 2025-04-16T21:38:17
|
DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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CO_2434214582903729087797665
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In4P4
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InP
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AB
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| 2
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|
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1002327035940042596909881
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| 2025-04-17T17:45:49
|
DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
| -18.467963
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| 11.387865
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CO_6177795050701062157159202
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In4P4
|
InP
|
AB
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[
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| 2
| 3
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4916989720205573543065141
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| 2025-04-16T15:45:59
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DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
| -295.053804
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CO_4216408801262006649043774
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DS_03ph25s4yepy_0
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DS_03ph25s4yepy_0
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CO_7727113382715306694841798
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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In33P31
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In33P31
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A33B31
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1002710820606364121629391
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| 2025-04-16T17:47:40
|
DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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In4P4
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InP
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AB
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| 2
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003172140456551285988145
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| 2025-04-16T16:31:50
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DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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CO_1099019821361728408434568
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In4P4
|
InP
|
AB
|
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| 2
| 3
|
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003171456067056660880566
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| 2025-04-16T21:30:02
|
DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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InP
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AB
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-17T17:45:49
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DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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In31P31
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InP
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data/MD/5165/MD_7964639482890510039065165.json
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| 2025-04-16T18:44:19
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DS_03ph25s4yepy_0
| 1
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VASP
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DFT-LDA
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DS_03ph25s4yepy_0
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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data/MD/5165/MD_7964639482890510039065165.json
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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In31P33
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In31P33
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A33B31
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4932109568593017525543713
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| 2025-04-16T18:09:14
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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DS_03ph25s4yepy_0
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VASP
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DS_03ph25s4yepy_0
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VASP
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DFT-LDA
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DS_03ph25s4yepy_0
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End of preview. Expand
in Data Studio
Cite this dataset
Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906
Cite this dataset
Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_03ph25s4yepy_0
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Dataset Name
InP JPCA2020
Description
This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.
Dataset authors
Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson
Publication
https://doi.org/10.1021/acs.jpca.0c02450
Original data link
https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020
License
GPL-2.0
Number of unique molecular configurations
1802
Number of atoms
106761
Elements included
In, P
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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