Datasets:
property_id
string | property_hash
string | last_modified
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
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
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_1001875131338754529256814
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| 2025-04-16T16:47:26
|
DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
| null | null | null |
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
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PO_1001804507128481558386509
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| 2025-04-16T17:45:08
|
DS_v4e6t79tt5xh_0
| 1
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VASP
|
DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
| null | null | null |
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
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PO_1001799712191625042144732
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| 2025-04-16T17:47:40
|
DS_v4e6t79tt5xh_0
| 1
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VASP
|
DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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DS_v4e6t79tt5xh_0
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| 2025-04-16T22:04:30
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DS_v4e6t79tt5xh_0
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DS_v4e6t79tt5xh_0
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DS_v4e6t79tt5xh_0
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DS_v4e6t79tt5xh_0
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In12Se18
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1000130949916473460358212
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| 2025-04-16T19:02:01
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In2Se3
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A3B2
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| 2025-04-16T17:42:15
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DS_v4e6t79tt5xh_0
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VASP
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1000389358999569924725140
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| 2025-04-16T21:17:22
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
|
In2Se3
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A3B2
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[
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1000344096412749669008838
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| 2025-04-16T21:37:17
|
DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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DS_v4e6t79tt5xh_0
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In2Se3
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A3B2
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PO_1000755376436173610668799
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| 2025-04-16T21:23:51
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1000899455726634702730094
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| 2025-04-16T18:46:05
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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data/MD/5160/MD_2726573268070736046235160.json
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DS_v4e6t79tt5xh_0
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A3B2
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DS_v4e6t79tt5xh_0
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In8Se12
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In2Se3
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A3B2
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| 2025-04-16T18:04:40
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
|
In2Se3
|
A3B2
|
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data/MD/5160/MD_2726573268070736046235160.json
| null | null | null |
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PO_1001156966480355077445667
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| 2025-04-16T17:19:38
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1001258467898861316974041
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| 2025-04-16T17:11:08
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In12Se18
|
In2Se3
|
A3B2
|
[
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[
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1001524091405574771237960
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| 2025-04-16T18:07:29
|
DS_v4e6t79tt5xh_0
| 1
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VASP
|
DFT-PBE
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CO_1498942653049690601347714
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DS_v4e6t79tt5xh_0
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DS_v4e6t79tt5xh_0
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4910189364319596307704959
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| 2025-04-16T18:35:06
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In12Se18
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4910034701071011551890210
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| 2025-04-16T17:24:18
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DS_v4e6t79tt5xh_0
| 1
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VASP
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4910638245007813950300581
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| 2025-04-17T17:45:49
|
DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4906398428185502133248636
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| 2025-04-16T18:44:20
|
DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In12Se18
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4908651765164227780094105
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| 2025-04-16T18:28:43
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4909534766241346016249325
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| 2025-04-16T17:57:37
|
DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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| 2025-04-16T17:55:11
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4924019233415540890349629
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| 2025-04-16T16:56:16
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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In8Se12
|
In2Se3
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A3B2
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[
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4928975741386180188987611
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| 2025-04-16T18:39:28
|
DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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A3B2
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DS_v4e6t79tt5xh_0
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VASP
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4927143730723022764874044
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| 2025-04-16T20:18:47
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DS_v4e6t79tt5xh_0
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VASP
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DFT-PBE
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In8Se12
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In2Se3
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A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4915394597036961849587391
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| 2025-04-16T18:05:23
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DS_v4e6t79tt5xh_0
| 1
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VASP
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DFT-PBE
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CO_8719730364322462842215696
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DS_v4e6t79tt5xh_0
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PO_4914869316421489605708609
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DS_v4e6t79tt5xh_0
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In8Se12
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A3B2
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| 2025-04-16T17:42:42
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DS_v4e6t79tt5xh_0
| 1
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VASP
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data/MD/5160/MD_2726573268070736046235160.json
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DS_v4e6t79tt5xh_0
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VASP
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|
End of preview. Expand
in Data Studio
Cite this dataset
Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1b
Cite this dataset
Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1bThis 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_v4e6t79tt5xh_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
In2Se3 2D DPGEN
Description
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
Dataset authors
Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, Shi Liu
Publication
https://doi.org/10.1103/PhysRevB.104.174107
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
11516
Number of atoms
248370
Elements included
In, Se
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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