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
string | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
string | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000062390021986557701388
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| 2025-04-16T15:43:10
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
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DFT-rPBE
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[
true,
true,
true
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CH3Au24Pb48
|
Au24CH3Pb48
|
A48B24C3D
|
[
"Au",
"C",
"H",
"Pb"
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[
0.3157894736842105,
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[82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 6, 1, 1, 1]
| 76
| 4
| 3
|
[1, 1, 1]
|
[
"OC20_S2EF_train_20M__file_2047__config_4362",
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] |
[
"system:random1956529",
"file:2047.extxyz",
"materials_project_id:mp-22795",
"frame:frame18"
] |
data/MD/3340/MD_1136594783144473203143340.json
|
data/MD/1047/MD_1041204249880663155781047.json
| null |
PO_1000031180030249303230355
|
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| 2025-04-16T16:48:31
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -452.868658
|
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data/MD/8596/MD_8958159816361277187748596.json
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DS_otx1qc9f3pm4_0
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data/MD/5021/MD_1057278443593051616915021.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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| 92
| 6
| 3
|
[1, 1, 1]
|
[
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"OC20_S2EF_train_all__file_2610__config_2389",
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[
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"file:random1664389.extxyz",
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data/MD/5031/MD_6733760901706052487165031.json
|
data/MD/5085/MD_1204172453770651499515085.json
| null |
PO_1000045506338423840497048
|
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| 2025-04-16T17:33:31
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -255.716399
|
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| null | 0.642202
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| null |
CO_4678955228378777449907372
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[
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[
true,
true,
true
] |
C2Ga48OY16
|
C2Ga48OY16
|
A48B16C2D
|
[
"C",
"Ga",
"O",
"Y"
] |
[
0.029850746268656716,
0.7164179104477612,
0.014925373134328358,
0.23880597014925373
] |
[31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 6, 6, 8]
| 67
| 4
| 3
|
[1, 1, 1]
|
[
"OC20_S2EF_train_20M__file_1093__config_3323",
"OC20_S2EF_train_all__file_1093__config_3323"
] |
[
"system:random2307958",
"file:1093.extxyz",
"materials_project_id:mp-979423",
"frame:frame132"
] |
data/MD/4001/MD_1284229515540080660994001.json
|
data/MD/7222/MD_4522079153406406442817222.json
| null |
PO_1000038700325900593695933
|
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| 2025-04-16T17:47:45
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -91.433967
|
[
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[
0.00000201,
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]
] | null | null | null | null | null | 0.693744
| null | 0.899839
| 0.307284
| null |
CO_1272951742281314565479604
|
1272951742281314565479604500864150265594245216797008121936651554445299910012181057331875974809011445493260530521693768090936515187464609697793701482113731
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|
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[
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22.80688333
],
[
4.84149714,
5.57051758,
23.30690376
]
] |
[
true,
true,
true
] |
C2H2OTe24
|
C2H2OTe24
|
A24B2C2D
|
[
"C",
"H",
"O",
"Te"
] |
[
0.06896551724137931,
0.06896551724137931,
0.034482758620689655,
0.8275862068965517
] |
[52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 6, 6, 1, 1, 8]
| 29
| 4
| 3
|
[1, 1, 1]
|
[
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"OC20_S2EF_train_all__file_3610__config_544",
"OC20_IS2RES_train__file_random1759912__config_43"
] |
[
"frame:frame43",
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"system:random1759912",
"materials_project_id:mp-10654",
"frame:43",
"last_traj_frame:false",
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"file:random1759912.extxyz"
] |
data/MD/8709/MD_1249566007765876502018709.json
|
data/MD/6979/MD_1019366583166346210856979.json
| null |
PO_1000029147570250976459911
|
10000291475702509764599114918625148399713033327997080871215600249176296344579844746173012016696106028157958421410915766331383720013937445819649444826523454
| 2025-04-16T17:35:02
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
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C2H73Al24
|
Al24C2H73
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A73B24C2
|
[
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[
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[1, 1, 1]
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[
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[
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data/MD/1068/MD_5487459166015861177061068.json
|
data/MD/2394/MD_6979917385180468313372394.json
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PO_1000090774542506814019380
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| 2025-04-16T18:42:12
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -569.055003
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data/MD/2133/MD_6786261809779863126592133.json
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data/MD/9403/MD_5691900621611676557669403.json
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PO_1000012518847136620626509
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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C2H3K24OSe36Sn12
|
C2H3K24OSe36Sn12
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A36B24C12D3E2F
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[
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data/MD/2245/MD_6593066148885562244472245.json
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data/MD/5440/MD_1047035176701330346535440.json
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PO_1000069291894639603594369
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| 2025-04-16T20:58:52
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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C2H2Ge6O2Pb18Te24
|
CGe3HOPb9Te12
|
A12B9C3DEF
|
[
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| 54
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data/MD/6943/MD_1158398718568197160576943.json
|
data/MD/9135/MD_7834772521080724602299135.json
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PO_1000071690332690692316032
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| 2025-04-16T18:46:02
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -276.804911
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Mo18N2OPd18
|
Mo18N2OPd18
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A18B18C2D
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[
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[
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data/MD/5609/MD_1132016394089067133635609.json
|
data/MD/4818/MD_1006794051607432830934818.json
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PO_1000010632678312399721369
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DS_otx1qc9f3pm4_0
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VASP
|
DFT-rPBE
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C2H2Hg64O
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C2H2Hg64O
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A64B2C2D
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data/MD/9641/MD_2799405683333750376959641.json
|
data/MD/2150/MD_2284321964108295170712150.json
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PO_1000066307072361715349452
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| 2025-04-16T20:58:52
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CH3Na36O
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CH3Na36O
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A36B3CD
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data/MD/3384/MD_5802155982261187403953384.json
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DS_otx1qc9f3pm4_0
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A24B8CD
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data/MD/7157/MD_1148099257183824430857157.json
|
data/MD/3994/MD_7262334888922726275623994.json
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PO_1000055799683471284184621
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| 2025-04-16T20:47:06
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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C2HAl16Mn16Ni32
|
Al16C2HMn16Ni32
|
A32B16C16D2E
|
[
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data/MD/0398/MD_4389828991649725984510398.json
|
data/MD/1103/MD_7781601331811743129401103.json
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PO_1000072323361664107639764
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| 2025-04-16T18:56:42
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -785.481195
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PO_1000039133870760775551641
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| 2025-04-16T18:49:16
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -172.620703
|
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| null | 1.247466
| 0.329294
| null |
CO_1058998076269349469092331
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[
true,
true,
true
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HCs24NOTe36
|
Cs24HNOTe36
|
A36B24CDE
|
[
"Cs",
"H",
"N",
"O",
"Te"
] |
[
0.38095238095238093,
0.015873015873015872,
0.015873015873015872,
0.015873015873015872,
0.5714285714285714
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[55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 8, 7, 1]
| 63
| 5
| 3
|
[1, 1, 1]
|
[
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"OC20_S2EF_train_all__file_0963__config_1324",
"OC20_IS2RES_train__file_random690895__config_47"
] |
[
"materials_project_id:mp-505634",
"system:random690895",
"frame:frame47",
"file:963.extxyz",
"frame:47",
"open_catalyst_id:random690895",
"file:random690895.extxyz",
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] |
data/MD/0359/MD_1294466440069343357490359.json
|
data/MD/8744/MD_9816580122551994710168744.json
| null |
PO_1000031788552484071002372
|
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| 2025-04-16T20:58:52
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -632.544011
|
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| null | 1.389028
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CO_4327618034219954246617114
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data/MD/5508/MD_9986332487197703133125508.json
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data/MD/2754/MD_6621183891817580524432754.json
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PO_1000069756612410043544510
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CH4Mn24OPd24
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CH4Mn24OPd24
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A24B24C4DE
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data/MD/8344/MD_2859206420868157377378344.json
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data/MD/0790/MD_8447968762220723684210790.json
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PO_1000057733144252572730583
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| 2025-04-16T18:45:49
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/4540/MD_5902635739416400755764540.json
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data/MD/1847/MD_6452311603856062760891847.json
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data/MD/9793/MD_1093055143572180796709793.json
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PO_1000039949452354278821468
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DS_otx1qc9f3pm4_0
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VASP
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data/MD/8865/MD_9116077046048089330738865.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/0065/MD_9585680606314473718370065.json
|
data/MD/1660/MD_1055136256815892691041660.json
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PO_1000071475288670889032466
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DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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CNSb24Ti40
|
CNSb24Ti40
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A40B24CD
|
[
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[
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| 3
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[
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data/MD/7314/MD_1175884258450538895217314.json
|
data/MD/4084/MD_1154253294988062183294084.json
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PO_1000038883313959331629151
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| 2025-04-16T18:52:57
|
DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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CCs12H2Mn24P24
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A24B24C12D2E
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data/MD/6137/MD_8640166014615682691686137.json
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data/MD/2736/MD_1114571153665935917182736.json
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PO_1000022911086821763814169
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| 2025-04-16T21:38:17
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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Hg16NSc32Tl16
|
Hg16NSc32Tl16
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A32B16C16D
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[
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| 65
| 4
| 3
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data/MD/7352/MD_7714553164689192844947352.json
|
data/MD/3122/MD_1291530197180448412153122.json
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PO_1000059400970009414556174
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| 2025-04-16T20:39:54
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -399.316526
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data/MD/0951/MD_1056568366309597467190951.json
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data/MD/8783/MD_3482170939009345304168783.json
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DS_otx1qc9f3pm4_0
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Ge12HNRe6Sc6
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A12B6C6DE
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data/MD/7313/MD_9000972492775743557317313.json
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PO_1000008300239829669783655
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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Bi6Cl36N2OTl18
|
Bi6Cl36N2OTl18
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A36B18C6D2E
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[
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[
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data/MD/7810/MD_7079240788982616316167810.json
|
data/MD/3296/MD_2452553527570860153793296.json
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PO_1000079710907651392418021
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| 2025-04-16T21:43:16
|
DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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C2H3Rh16Ru48
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C2H3Rh16Ru48
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A48B16C3D2
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data/MD/3761/MD_1315517731178029945803761.json
|
data/MD/0689/MD_5626994431202512314060689.json
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PO_1000075838897002448614674
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/6738/MD_5953652059137024836496738.json
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data/MD/7217/MD_4082019073120036432077217.json
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PO_1000085222363445229699518
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| 2025-04-16T21:43:16
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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C2H2Ca32O2Pb16
|
CCa16HOPb8
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A16B8CDE
|
[
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[
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data/MD/0687/MD_1453433328179677103840687.json
|
data/MD/7694/MD_9953119870255639217107694.json
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PO_1000043935742436856469270
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| 2025-04-16T21:57:13
|
DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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DS_otx1qc9f3pm4_0
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HAs40K50NO
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As40HK50NO
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A50B40CDE
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data/MD/9542/MD_1332591674387913912089542.json
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data/MD/1432/MD_9239756293482255501871432.json
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PO_1000094383197638072606948
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| 2025-04-16T21:22:14
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CO_1164278659503105283171415
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C2H3OSn16Te16
|
C2H3OSn16Te16
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A16B16C3D2E
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[
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data/MD/9893/MD_5741537924216203524899893.json
|
data/MD/6628/MD_9698859098532629840086628.json
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PO_1000084628616708476412844
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| 2025-04-16T15:44:44
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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CH4OTa16Zn32
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CH4OTa16Zn32
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A32B16C4DE
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[
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data/MD/4376/MD_4597930717325710252044376.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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H3NNi72Ta24
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A72B24C3D
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data/MD/0397/MD_1201947778333406013620397.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CCa24Hg12N
|
CCa24Hg12N
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A24B12CD
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[
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data/MD/1961/MD_1325196817134244201651961.json
|
data/MD/8021/MD_1184948362679914361608021.json
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PO_1000066015121663269043990
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| 2025-04-16T18:54:02
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DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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CHRh12Si12
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A12B12CD
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data/MD/5572/MD_1104796214207346554565572.json
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data/MD/2808/MD_4134665155549505431382808.json
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PO_1000068903703220738812643
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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H3Ge18NSi18Ta18
|
Ge18H3NSi18Ta18
|
A18B18C18D3E
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[
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[
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data/MD/4215/MD_4167565250068640837774215.json
|
data/MD/3982/MD_2729234555546599301043982.json
| null |
PO_1000021881084840016851756
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| 2025-04-16T21:38:17
|
DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
| -638.997766
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data/MD/6036/MD_1091918294067837475126036.json
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data/MD/5673/MD_5693052299407960664925673.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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DS_otx1qc9f3pm4_0
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data/MD/8662/MD_8567958144636096382728662.json
|
data/MD/5077/MD_1075119631184638742005077.json
| null |
PO_1000067910809533975559295
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| 2025-04-16T21:43:25
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -652.272257
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[
true,
true,
true
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H2N2OSb24Ti72
|
H2N2OSb24Ti72
|
A72B24C2D2E
|
[
"H",
"N",
"O",
"Sb",
"Ti"
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[
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0.019801980198019802,
0.009900990099009901,
0.2376237623762376,
0.7128712871287128
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[22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 7, 7, 1, 1, 8]
| 101
| 5
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/8771/MD_2556803553570417520728771.json
|
data/MD/0255/MD_9811519695094749343500255.json
| null |
PO_1000056087257345321813644
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| 2025-04-16T21:43:25
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -297.199384
|
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data/MD/6384/MD_1255373460205655737016384.json
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data/MD/7918/MD_6634003287700550230647918.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/5076/MD_1286486009237984587105076.json
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data/MD/9264/MD_9634511552219840264739264.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/9913/MD_8683525596031092123249913.json
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A36B36C18DE
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data/MD/5001/MD_2971716018683795580765001.json
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data/MD/4053/MD_3897034486344489024704053.json
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PO_1000038910727485739193563
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CH3Ge4Hf32Mo20O
|
CGe4H3Hf32Mo20O
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A32B20C4D3EF
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[
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data/MD/4582/MD_1121145940262200674144582.json
|
data/MD/9201/MD_4587870176969607630579201.json
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PO_1000065564187695907489404
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| 2025-04-16T21:43:25
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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A40B3C
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data/MD/8364/MD_1024369164865370475348364.json
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data/MD/6788/MD_1201795064543484022916788.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/3503/MD_4146782309739850636143503.json
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data/MD/1511/MD_9078616695656194537421511.json
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PO_1000005518048686949845920
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| 2025-04-16T16:06:08
|
DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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data/MD/0945/MD_6718808037177341759510945.json
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PO_1000041593815142929178260
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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Ca24OTl40
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Ca24OTl40
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A40B24C
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data/MD/3724/MD_8461735440033271668813724.json
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data/MD/8411/MD_1122229394570825019328411.json
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PO_1000037169090903184545125
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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DS_otx1qc9f3pm4_0
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data/MD/0058/MD_7903778221721424313720058.json
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data/MD/9369/MD_4723688647375574611279369.json
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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Bi60Cl60OPt5
|
Bi60Cl60OPt5
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A60B60C5D
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[
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| 126
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data/MD/8085/MD_1264452413339660808468085.json
|
data/MD/2806/MD_2359773439424764655632806.json
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PO_1000004199366694899842435
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| 2025-04-16T16:55:04
|
DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
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CO_1113636665939184251068273
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CH2Cl18Mo2OP2
|
CCl18H2Mo2OP2
|
A18B2C2D2EF
|
[
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"H",
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| 26
| 6
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/7188/MD_6928242016510921307217188.json
|
data/MD/0247/MD_8159606503476358537220247.json
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PO_1000099599971473331336651
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| 2025-04-16T16:57:33
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -963.048113
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C2H4O2Os24Tc72
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CH2OOs12Tc36
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A36B12C2DE
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data/MD/5370/MD_1801146118921873257255370.json
|
data/MD/8439/MD_9266543529210218773118439.json
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PO_1000022944219866384813556
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| 2025-04-16T16:55:04
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DS_otx1qc9f3pm4_0
| 1
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VASP
|
DFT-rPBE
| -209.828088
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| null | 4.260812
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CO_1112187447914297001927498
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true
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H3NS18W9
|
H3NS18W9
|
A18B9C3D
|
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| 31
| 4
| 3
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[1, 1, 1]
|
[
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[
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data/MD/8682/MD_5859865957794331946568682.json
|
data/MD/0579/MD_1191959818638538197730579.json
| null |
PO_1000055287188073399277078
|
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| 2025-04-16T17:58:31
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -483.948424
|
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DS_otx1qc9f3pm4_0
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data/MD/4563/MD_5468724714693502946324563.json
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DS_otx1qc9f3pm4_0
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data/MD/1770/MD_1230774193099948059081770.json
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data/MD/2953/MD_6641820811722538911662953.json
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PO_1000050362911669234785505
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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data/MD/9914/MD_7184446733415952771979914.json
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data/MD/3205/MD_1020444827594322490923205.json
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PO_1000090055701564983482473
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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DS_otx1qc9f3pm4_0
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data/MD/3880/MD_8710666556743542075443880.json
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data/MD/8680/MD_9972295091782197759388680.json
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PO_1000013198826349932947853
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| 2025-04-16T17:06:57
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CH2OPb24S12Te12
|
CH2OPb24S12Te12
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A24B12C12D2EF
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[
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| 52
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data/MD/0551/MD_7459653989022707440480551.json
|
data/MD/7801/MD_6571860424219129619587801.json
| null |
PO_1000091946782610607486364
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| 2025-04-16T16:03:53
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -411.517118
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[
true,
true,
true
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C2HO2Rh18Sn72
|
C2HO2Rh18Sn72
|
A72B18C2D2E
|
[
"C",
"H",
"O",
"Rh",
"Sn"
] |
[
0.021052631578947368,
0.010526315789473684,
0.021052631578947368,
0.18947368421052632,
0.7578947368421053
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| 95
| 5
| 3
|
[1, 1, 1]
|
[
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] |
[
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"file:3030.extxyz",
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"file:random763771.extxyz",
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] |
data/MD/6029/MD_5100752933507953263926029.json
|
data/MD/1121/MD_3144691199969507796731121.json
| null |
PO_1000012314227249107643007
|
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| 2025-04-16T18:01:36
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -274.210155
|
[
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data/MD/5313/MD_1133564940680635820425313.json
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data/MD/4747/MD_6153247294356484142694747.json
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DS_otx1qc9f3pm4_0
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data/MD/9052/MD_8867665731963117326949052.json
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data/MD/4609/MD_1174368237453195332674609.json
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PO_1000030815624017185891404
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| 2025-04-16T16:05:15
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
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CO_1726124385381465873385342
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C2H3In24Na8O
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C2H3In24Na8O
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A24B8C3D2E
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data/MD/8617/MD_3485049785243079953078617.json
|
data/MD/8507/MD_3628591814415137503488507.json
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PO_1000016332806156340181121
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| 2025-04-16T16:05:15
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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[
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true
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CH3Ga36Ta12
|
CGa36H3Ta12
|
A36B12C3D
|
[
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data/MD/1433/MD_3966538914819139945691433.json
|
data/MD/9558/MD_8339347221343005942149558.json
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PO_1000016953937743102637412
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| 2025-04-16T17:08:25
|
DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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data/MD/6070/MD_6556792553744653303006070.json
|
data/MD/9707/MD_1824329315194249101349707.json
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PO_1000054074139470198595986
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DS_otx1qc9f3pm4_0
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VASP
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DFT-rPBE
| -320.26503
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C2H5OS48Zn48
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C2H5OS48Zn48
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A48B48C5D2E
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data/MD/1639/MD_7837599406262296577891639.json
|
data/MD/6574/MD_1013480459299847463966574.json
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PO_1000067684145654782414101
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| 2025-04-16T16:56:11
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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CO_1186367096000841564829560
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true
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Cu28NOSi8
|
Cu28NOSi8
|
A28B8CD
|
[
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[
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| 4
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[
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[
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data/MD/3142/MD_3423675074857667876563142.json
|
data/MD/2727/MD_1012676601024921340402727.json
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PO_1000066995985412743630555
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| 2025-04-16T16:06:08
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -161.277707
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CH3Bi16Ca32O
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Bi16CCa32H3O
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A32B16C3DE
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[
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data/MD/3733/MD_5503540738777278355813733.json
|
data/MD/3497/MD_3059883745852730985793497.json
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PO_1000099713600951196999260
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| 2025-04-16T16:54:28
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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CO_1243708384586795794460318
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true,
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true
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CH4Ag8Au24N2O
|
Ag8Au24CH4N2O
|
A24B8C4D2EF
|
[
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[
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| 40
| 6
| 3
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[1, 1, 1]
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[
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[
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data/MD/6650/MD_1110295341616240277576650.json
|
data/MD/4557/MD_1743772362875349457094557.json
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PO_1000020624438326740162166
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| 2025-04-16T18:08:56
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -415.973378
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DS_otx1qc9f3pm4_0
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data/MD/3081/MD_1020574178187349895853081.json
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data/MD/8984/MD_2797856238778723671058984.json
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PO_1000085039899006166247531
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| 2025-04-16T18:04:13
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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CH4N2OS24V30
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A30B24C4D2EF
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DS_otx1qc9f3pm4_0
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VASP
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A20B10C2DE
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data/MD/5759/MD_2149972268513058206845759.json
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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DS_otx1qc9f3pm4_0
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DFT-rPBE
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Bi32HN2Pd32
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A32B32C2D
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data/MD/4764/MD_4486999645240707129424764.json
|
data/MD/4732/MD_1591518609147289722924732.json
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PO_1000089246535862229529516
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| 2025-04-16T18:01:58
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DS_otx1qc9f3pm4_0
| 1
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VASP
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DFT-rPBE
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C2H4O2Pb24Se24
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CH2OPb12Se12
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A12B12C2DE
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data/MD/2139/MD_1270552719711326609092139.json
|
data/MD/6632/MD_1298545248693971387646632.json
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PO_1000047374557268532860897
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| 2025-04-16T18:09:08
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -1,001.6016
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true,
true
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CH3Cr48Mn48OP32
|
CCr48H3Mn48OP32
|
A48B48C32D3EF
|
[
"C",
"Cr",
"H",
"Mn",
"O",
"P"
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[
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0.022556390977443608,
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[24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 1, 1, 1, 8]
| 133
| 6
| 3
|
[1, 1, 1]
|
[
"OC20_S2EF_train_20M__file_3326__config_720",
"OC20_S2EF_train_all__file_3326__config_720",
"OC20_IS2RES_train__file_random561464__config_23"
] |
[
"system:random561464",
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"frame:frame23",
"file:3326.extxyz",
"open_catalyst_id:random561464",
"frame:23",
"last_traj_frame:false",
"file:random561464.extxyz"
] |
data/MD/8420/MD_2033442867030119638268420.json
|
data/MD/6371/MD_6705858559432130421046371.json
| null |
PO_1000096059170574334592079
|
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| 2025-04-16T18:42:12
|
DS_otx1qc9f3pm4_0
| 1
|
VASP
|
DFT-rPBE
| -150.94613
|
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CH3Ag32S16
|
Ag32CH3S16
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A32B16C3D
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|
[
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[
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data/MD/7832/MD_6328287466683322315947832.json
|
data/MD/4544/MD_9653753314659854114174544.json
| null |
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