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_1001937923096048153906969
|
10019379230960481539069696074277581850998584687914917175204205945615207523737628769598610039897753066100407750139027643663458221460638644494144512752861689
| 2025-04-17T18:06:06
|
DS_th9w66lyxspv_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,297.459229
|
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DS_th9w66lyxspv_0
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data/MD/4240/MD_9985399391223336507104240.json
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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A12B10C2D
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DS_th9w66lyxspv_0
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DFT-PBEsol
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T20:39:54
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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A12B10C2D
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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data/MD/4240/MD_9985399391223336507104240.json
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DS_th9w66lyxspv_0
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| 2025-04-16T18:28:24
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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Li10P2S12Si
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A12B10C2D
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| 2025-04-16T20:05:02
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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VASP 5.4.4
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Li20P4S24Si2
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Li10P2S12Si
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A12B10C2D
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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DFT-PBEsol
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DS_th9w66lyxspv_0
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Li20P4S24Si2
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Li10P2S12Si
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A12B10C2D
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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data/MD/4240/MD_9985399391223336507104240.json
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4528525988879637577143132
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| 2025-04-16T16:28:49
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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data/MD/4240/MD_9985399391223336507104240.json
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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data/MD/4240/MD_9985399391223336507104240.json
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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Li20P4S24Si2
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Li10P2S12Si
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A12B10C2D
|
[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4562166685624910663102427
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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] |
[
true,
true,
true
] |
Li160P32S192Si16
|
Li10P2S12Si
|
A12B10C2D
|
[
"Li",
"P",
"S",
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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Li20P4S24Si2
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Li10P2S12Si
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A12B10C2D
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DS_th9w66lyxspv_0
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VASP 5.4.4
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DFT-PBEsol
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DS_th9w66lyxspv_0
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DS_th9w66lyxspv_0
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A12B10C2D
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1056996591606743821060695
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| 2025-04-16T21:27:46
|
DS_th9w66lyxspv_0
| 1
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VASP 5.4.4
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DFT-PBEsol
| -159.67601
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data/MD/4240/MD_9985399391223336507104240.json
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7.270899772644043,
4.252999782562256,
7.658080101013184
],
[
4.371729850769043,
7.884069919586182,
1.3542200326919556
],
[
2.9368300437927246,
4.6496100425720215,
11.746150016784668
],
[
4.263030052185059,
2.9928998947143555,
4.919280052185059
],
[
6.491789817810059,
5.14040994644165,
11.473549842834473
],
[
4.7129998207092285,
6.422929763793945,
4.91549015045166
],
[
2.7613399028778076,
4.533259868621826,
2.273819923400879
],
[
4.544620037078857,
2.6994500160217285,
9.365750312805176
],
[
6.09758996963501,
4.581329822540283,
2.315160036087036
],
[
4.823190212249756,
6.173850059509277,
8.779740333557129
]
] |
[
true,
true,
true
] |
Li20P4S24Si2
|
Li10P2S12Si
|
A12B10C2D
|
[
"Li",
"P",
"S",
"Si"
] |
[
0.4,
0.08,
0.48,
0.04
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50
| 4
| 0
|
[
0,
0,
0
] |
[
"data.001_set.000_111"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
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