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_1000016582747372044767080
|
10000165827473720447670805521911096290935460608224761737847033153577309539438665554525928824207341908712396146783251491435610673905872007997135015806852075
| 2025-04-16T18:28:20
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -525.049377
|
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| null | null | null | null | null | 1.704927
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000087801044487013283694
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DS_yk3t004l8dpd_0
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VASP
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O32Pt16
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000089631671568565621319
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg32O32
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000256714758116786259234
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| 2025-04-16T21:51:00
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O32Pt16
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000138436379541427723754
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| 2025-04-16T21:23:51
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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Mg16O16
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T19:57:30
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Cu32O16
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000336147917076241154247
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O4Pt2
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000347709298885238654827
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| 2025-04-17T17:45:49
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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O16Zn16
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OZn
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T16:51:35
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DS_yk3t004l8dpd_0
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VASP
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DFT
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true
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Mg24O24
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MgO
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AB
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[
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T15:43:39
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg4O8
|
MgO2
|
A2B
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[
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| 2
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1000435961007414797818228
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| 2025-04-16T21:22:40
|
DS_yk3t004l8dpd_0
| 1
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VASP
|
DFT
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DS_yk3t004l8dpd_0
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true,
true
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Cu32O32
|
CuO
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AB
|
[
"Cu",
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[
0.5,
0.5
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000441894843888789724211
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| 2025-04-16T17:45:47
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -210.833298
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| null | null | null | null | null | 1.579177
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CO_1246338404655381147160880
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[
true,
true,
true
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Cu32O16
|
Cu2O
|
A2B
|
[
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[
0.6666666666666666,
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] | 48
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1000416407321952456246161
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| 2025-04-16T15:45:17
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -48.520306
|
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CO_1269781714581171413651270
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[
true,
true,
true
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O8Zn4
|
O2Zn
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8
] | 12
| 2
| 0
|
[
0,
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0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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DS_yk3t004l8dpd_0
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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true
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Mg32O64
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MgO2
|
A2B
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| 2
| 0
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[
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1000558438080011574865108
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| 2025-04-16T17:48:31
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -39.163929
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| null | null | null | null | null | 0.638272
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CO_8357599015534889644379769
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true
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Cu4O4
|
CuO
|
AB
|
[
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[
0.5,
0.5
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[
29,
29,
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29,
8,
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8
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000525860844637347849168
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| 2025-04-16T18:14:52
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -33.910034
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| null | null | null | null | null | 2.024603
| 1.239437
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CO_9001116071728094666559845
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true,
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true
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O4Pt2
|
O2Pt
|
A2B
|
[
"O",
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[
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[
78,
78,
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8,
8
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000508826285441295775542
|
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| 2025-04-16T16:55:35
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -19.275496
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[
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| null | null | null | null | null | 1.770351
| 1.291923
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CO_7693485552914810073631200
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[
true,
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true
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Cu2O2
|
CuO
|
AB
|
[
"Cu",
"O"
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[
0.5,
0.5
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[
29,
29,
8,
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| 2
| 0
|
[
0,
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0
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[
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] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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DS_yk3t004l8dpd_0
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DS_yk3t004l8dpd_0
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| 2025-04-16T20:19:02
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DS_yk3t004l8dpd_0
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O32Pt16
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O2Pt
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A2B
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000721678725588701239727
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DS_yk3t004l8dpd_0
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VASP
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DFT
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Mg8O8
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000878845584415636328137
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| 2025-04-17T17:45:49
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O32Pt16
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O2Pt
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A2B
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000802557336563160677318
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| 2025-04-16T17:33:30
|
DS_yk3t004l8dpd_0
| 1
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VASP
|
DFT
| -20.883839
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Ag4O2
|
Ag2O
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A2B
|
[
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[
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000923079762943607468911
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| 2025-04-16T17:44:41
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -34.239105
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O4Pt2
|
O2Pt
|
A2B
|
[
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[
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78,
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| 2
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|
[
0,
0,
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Wisesa, P., Andolina, C. M., and Saidi, W. A. TdS-PdV Atari5200. ColabFit, 2023. https://doi.org/10.60732/009ff6b1
Cite this dataset
Wisesa, P., Andolina, C. M., and Saidi, W. A. TdS-PdV Atari5200. ColabFit, 2023. https://doi.org/10.60732/009ff6b1This 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_yk3t004l8dpd_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
TdS-PdV Atari5200
Description
Approximately 45,000 configurations of metal oxides of Mg, Ag, Pt, Cu and Zn, with initial training structures taken from the Materials Project database.
Dataset authors
Pandu Wisesa, Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1021/acs.jpclett.2c03445
Original data link
https://doi.org/10.5281/zenodo.7278341
License
CC0-1.0
Number of unique molecular configurations
44010
Number of atoms
1975080
Elements included
Ag, Cu, Mg, O, Pt, Zn
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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