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_1000896890056594528049112
|
100089689005659452804911238306509462059622700276343987901165316270117049591632626690325747216491530270851012331850530368424274520494829389740717096615332
| 2025-04-16T18:43:26
|
DS_on6fusdw5n8q_0
| 1
|
VASP
|
DFT/optB88-vdW
| 8.831203
|
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DS_on6fusdw5n8q_0
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PO_1001211322965057053689593
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DS_on6fusdw5n8q_0
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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| 2025-04-16T15:44:13
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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VASP
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| 2025-04-16T21:43:16
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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| 2025-04-16T21:43:16
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DS_on6fusdw5n8q_0
| 1
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VASP
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DFT/optB88-vdW
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| 2025-04-16T21:17:22
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DS_on6fusdw5n8q_0
| 1
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VASP
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DFT/optB88-vdW
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| 2025-04-16T17:25:18
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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| 2025-04-16T17:54:52
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DS_on6fusdw5n8q_0
| 1
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VASP
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DFT/optB88-vdW
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data/MD/9081/MD_1139179546322306849009081.json
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PO_4936343355503443098976456
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| 2025-04-16T18:47:56
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DS_on6fusdw5n8q_0
| 1
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VASP
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DFT/optB88-vdW
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| 2025-04-16T15:44:31
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 216
| 1
| 3
|
[
1,
1,
1
] |
[
"Liquid"
] | null |
data/MD/4632/MD_1200197163460572371354632.json
|
data/MD/8554/MD_9550427363392212980738554.json
| null |
{"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"}
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{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_1200197163460572371354632"}
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PO_4939940260810916577345463
|
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| 2025-04-16T16:47:26
|
DS_on6fusdw5n8q_0
| 1
|
VASP
|
DFT/optB88-vdW
| -72.469196
|
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[
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] | true
| null | null | null | null | null | 14.886912
| 6.460309
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CO_2635533071916550618048340
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[
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[
true,
true,
true
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C10
|
C
|
A
|
[
"C"
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[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 1
| 3
|
[
1,
1,
1
] |
[
"Crystalline_RSS"
] | null |
data/MD/2120/MD_5540132517158231595162120.json
|
data/MD/8554/MD_9550427363392212980738554.json
| null |
{"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"}
|
{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.69310475, 2.36087629, 1.64394902]}, "hash": "5540132517158231595162120190889912065156461649716206438617337255361982213964506560974644550643090583781251571259093631507329175499521732690132111886493287", "id": "MD_5540132517158231595162120"}
|
PO_1004038884168136461537223
|
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| 2025-04-16T18:47:30
|
DS_on6fusdw5n8q_0
| 1
|
VASP
|
DFT/optB88-vdW
| -80.320139
|
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[
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14.70254975
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] | true
| null | null | null | null | null | 19.834676
| 9.39977
| null |
CO_9135669099334290682105369
|
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[
1.71467038,
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[
true,
true,
true
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C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"Crystalline_RSS"
] | null |
data/MD/9706/MD_1234572226499148265109706.json
|
data/MD/8554/MD_9550427363392212980738554.json
| null |
{"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"}
|
{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.81327091, 2.7679088, 1.7966457]}, "hash": "12345722264991482651097067167032349820787052685751326357514653821703381727929457838363983021392932307713918172614374806969041640198847974862959159113954849", "id": "MD_1234572226499148265109706"}
|
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