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DS_xnio123pebli_0
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PO_1000127527860732723004995
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| 2025-04-25T21:15:05
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DS_xnio123pebli_0
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VASP
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Pt14Se14
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PtSe
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data/MD/0560/MD_1039372213967034728920560.json
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PO_1000161346649032503527048
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DS_xnio123pebli_0
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Ta18Te18
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TaTe
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AB
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data/MD/5455/MD_1270423451036617805975455.json
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PO_1000109487288702285828332
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| 2025-04-25T21:19:37
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DS_xnio123pebli_0
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VASP
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PBE
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Hg2Te2
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HgTe
|
AB
|
[
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[
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data/MD/8663/MD_1289894843585126650168663.json
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PO_1000152266880800172319900
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| 2025-04-25T20:06:44
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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Fe8O8
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FeO
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AB
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data/MD/4603/MD_1204640956009469336054603.json
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PO_1000158899904582648856244
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| 2025-04-25T20:16:05
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -31.437282
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CO_1144250215402076281066479
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true
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Tl8Zr2
|
Tl4Zr
|
A4B
|
[
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[
0.8,
0.2
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[
81,
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40,
40
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| 2
| 3
|
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1
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data/MD/7041/MD_2088153808871847585047041.json
| null | null | null |
{"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "208815380887184758504704199609197974604255865109060986844681746585264662928556955727112043739638486100613361407224478700076312115597089500780021444379305", "id": "MD_2088153808871847585047041"}
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PO_1000181344774453629716082
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| 2025-04-25T20:45:06
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -86.82499
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CO_3971332271248899963213290
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true,
true
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Mn6O6
|
MnO
|
AB
|
[
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[
0.5,
0.5
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[
25,
25,
25,
25,
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8,
8,
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| 2
| 3
|
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1,
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1
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[
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data/MD/2494/MD_3573177659417531116392494.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3573177659417531116392494395311134430415957524404953306392379814328711783788311573880312133082647824385012065560347458687931066441833619233192040188434287", "id": "MD_3573177659417531116392494"}
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PO_1000107508542475781161652
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| 2025-04-25T20:45:06
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -87.520986
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CO_5168229108767563052083613
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true,
true,
true
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Mn6O6
|
MnO
|
AB
|
[
"Mn",
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[
0.5,
0.5
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[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | 12
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/2494/MD_3573177659417531116392494.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3573177659417531116392494395311134430415957524404953306392379814328711783788311573880312133082647824385012065560347458687931066441833619233192040188434287", "id": "MD_3573177659417531116392494"}
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PO_1000152642916481625562148
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| 2025-04-25T14:40:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -32.500585
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CO_1047059549755458015180897
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true,
true,
true
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Ni3P3
|
NiP
|
AB
|
[
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[
0.5,
0.5
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[
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28,
15,
15,
15
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| 2
| 3
|
[
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[
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[
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data/MD/0129/MD_1288337791587735404660129.json
| null | null | null |
{"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12883377915877354046601293294738394798126474031745108038661203141172437915286726756056519989553133083135980099203585065734511341472209488036529215973248231", "id": "MD_1288337791587735404660129"}
|
PO_1000168338635055501182154
|
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| 2025-04-25T14:48:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -132.437819
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CO_7409045160430485618286989
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O14Rh8
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O7Rh4
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A7B4
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data/MD/9826/MD_3088125239903230341779826.json
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DS_xnio123pebli_0
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S6W2
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S3W
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A3B
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data/MD/9511/MD_1375829958711022416829511.json
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PO_1000132277939931831178062
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| 2025-04-25T14:56:36
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DS_xnio123pebli_0
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Ag4O4
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AB
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PO_1000119706922864114884991
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| 2025-04-25T15:12:58
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DS_xnio123pebli_0
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BaTl2
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BaTl2
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A2B
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data/MD/5426/MD_7526940358685908883085426.json
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PO_1000197904691477620740604
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DS_xnio123pebli_0
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VASP
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PBE
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CO_8112672450963578243819267
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Mn3Se3
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MnSe
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AB
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data/MD/7723/MD_1317325624905132902477723.json
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PO_1000135908228718171320849
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| 2025-04-25T15:53:06
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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Li14Tl14
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LiTl
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AB
|
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PO_1000184257653488388352716
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| 2025-04-25T16:00:55
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DS_xnio123pebli_0
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VASP
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Rb4S2
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Rb2S
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A2B
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data/MD/4724/MD_9092098946776501769634724.json
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DS_xnio123pebli_0
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Se4Si2
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Se2Si
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A2B
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PO_1000100943474843540014722
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DS_xnio123pebli_0
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In4O4
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InO
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AB
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data/MD/8074/MD_5702528235642268392818074.json
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PO_1000114503938308245686802
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DS_xnio123pebli_0
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VASP
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La4P4
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LaP
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data/MD/8550/MD_6170324120190874715228550.json
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PO_1000158980221262586981326
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
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VASP
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P4Ta5
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P4Ta5
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A5B4
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data/MD/0734/MD_2308914668352723004590734.json
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DS_xnio123pebli_0
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data/MD/7363/MD_4916427268309432482087363.json
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DS_xnio123pebli_0
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| 2025-04-25T19:00:42
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DS_xnio123pebli_0
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VASP
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Fe3Se3
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data/MD/0611/MD_5006392686228312009610611.json
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PO_1000135107956538087737913
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| 2025-04-25T19:09:10
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DS_xnio123pebli_0
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VASP
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Er4O6
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Er2O3
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A3B2
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data/MD/2178/MD_1248557182380155369062178.json
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PO_1000126015349267076293447
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| 2025-04-25T19:33:59
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DS_xnio123pebli_0
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VASP
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PBE
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Fe2Te3
|
Fe2Te3
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A3B2
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[
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[
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0.6
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data/MD/4435/MD_2992757487573351034714435.json
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{"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2992757487573351034714435771595184098246027443769506903244542421750153364802976935660505264603742368478342891580133546978233099113873715430467813542546582", "id": "MD_2992757487573351034714435"}
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PO_1000170736532423225941248
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| 2025-04-25T19:42:28
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DS_xnio123pebli_0
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VASP
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PBE
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Cr3F9
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CrF3
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A3B
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[
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[
24,
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9,
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9,
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data/MD/5211/MD_9112468938894824890845211.json
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{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9112468938894824890845211826909904725539589535664232187226694422183672270120840062842910802327367060703176151671549901243676860573770339969712490200793675", "id": "MD_9112468938894824890845211"}
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PO_1000131375547216042848618
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| 2025-04-25T16:16:59
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1565947702761211500127997
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Cr3S3
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CrS
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AB
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[
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0.5
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[
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data/MD/0699/MD_5583817092759869664600699.json
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PO_1000159516569830553032077
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| 2025-04-25T16:16:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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P8V12
|
P2V3
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A3B2
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23,
23,
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23
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| 2
| 3
|
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data/MD/9740/MD_1108464030251574457749740.json
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PO_1000175124823790372244106
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| 2025-04-25T16:24:24
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -34.840135
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CO_4962783265908012187757925
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true
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Al4Te6
|
Al2Te3
|
A3B2
|
[
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[
0.4,
0.6
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[
13,
13,
13,
13,
52,
52,
52,
52,
52,
52
] | 10
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/5500/MD_1096701890539287275215500.json
| null | null | null |
{"input": {"ENAUG": 368.792, "ENMAX": 300.375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10967018905392872752155003336842403839104081102734122131746951327773335286762200992722893818499496131229872652396759121146556411030022440453210671670300448", "id": "MD_1096701890539287275215500"}
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PO_1000176179092353648180484
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| 2025-04-25T16:24:24
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -27.941586
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CO_9878597679835164032886733
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true
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Cu4S3
|
Cu4S3
|
A4B3
|
[
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[
0.5714285714285714,
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[
29,
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16,
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16
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| 2
| 3
|
[
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1
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[
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data/MD/9618/MD_1076402210718097717209618.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10764022107180977172096184233322111640080689418041211042245475434933111772594533050395574369098086130978385350214340864803829538131802194978772777776058869", "id": "MD_1076402210718097717209618"}
|
PO_1000130206843813309198320
|
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| 2025-04-25T16:56:35
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -39.145284
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[
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[
0.04410057,
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] | false
| null | null | null | null | null | 0.005825
| 0.002897
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CO_1310473771237340196070491
|
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] |
[
true,
true,
true
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Cu6Se4
|
Cu3Se2
|
A3B2
|
[
"Cu",
"Se"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
"alexandria_id:agm1000010120"
] |
data/MD/5125/MD_7099466985363244501645125.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7099466985363244501645125868658140060467989692619769798978790063006345438608000489666800123678824843066732885234974223550279126978204773544524643379150766", "id": "MD_7099466985363244501645125"}
|
PO_1000136349566336475426981
|
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| 2025-04-25T16:56:35
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -22.447305
|
[
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0,
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[
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0
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[
0,
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.008798
| 0.007293
| null |
CO_2654040627400395564884404
|
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[
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17.00930222,
0
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[
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[
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2.984315222194259,
12.72875908308213,
1.0152785194883345
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] |
[
true,
true,
true
] |
Ge2Se4
|
GeSe2
|
A2B
|
[
"Ge",
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] |
[
0.3333333333333333,
0.6666666666666666
] |
[
32,
32,
34,
34,
34,
34
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
"alexandria_id:agm1000010650"
] |
data/MD/7426/MD_6913214623811737095337426.json
| null | null | null |
{"input": {"ENAUG": 531.356, "ENMAX": 359.46, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6913214623811737095337426569415091607789510315687556082250219471164960365944066907101642257668059146792139380383974710650217311463377292057795110844138234", "id": "MD_6913214623811737095337426"}
|
PO_1000180403202730457684656
|
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| 2025-04-25T18:02:23
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -39.268877
|
[
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0.00922266,
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[
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[
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Co4Te4
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CoTe
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AB
|
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[
27,
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data/MD/7054/MD_2838614260990053061357054.json
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PO_1000127038693553508598053
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| 2025-04-25T18:10:34
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DS_xnio123pebli_0
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VASP
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PBE
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true
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Ag4O3
|
Ag4O3
|
A4B3
|
[
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[
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[
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data/MD/9826/MD_3088125239903230341779826.json
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PO_1000148779489578703247909
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| 2025-04-25T18:18:56
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DS_xnio123pebli_0
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VASP
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PBE
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Mn3Te3
|
MnTe
|
AB
|
[
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[
0.5,
0.5
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[
25,
25,
25,
52,
52,
52
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1
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data/MD/7723/MD_1317325624905132902477723.json
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PO_1000109307520181149331496
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| 2025-04-25T18:44:04
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1297235416404097966960195
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true
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F4V2
|
F2V
|
A2B
|
[
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[
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[
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23,
23
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data/MD/7145/MD_1085280347057696444307145.json
| null | null | null |
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PO_1000128381392477440276513
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| 2025-04-25T18:52:16
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -29.782408
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CO_7222577586087021514958186
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true,
true
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I6In6
|
IIn
|
AB
|
[
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[
0.5,
0.5
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[
53,
53,
53,
53,
53,
53,
49,
49,
49,
49,
49,
49
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| 2
| 3
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1
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[
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[
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data/MD/0727/MD_1303732955327225809910727.json
| null | null | null |
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|
PO_1000101072019920407685544
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| 2025-04-25T21:24:09
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -20.723507
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[
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[
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CO_8813299748487444442024674
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[
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true
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Cl4Nb
|
Cl4Nb
|
A4B
|
[
"Cl",
"Nb"
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[
0.8,
0.2
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[
17,
17,
17,
17,
41
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| 2
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|
[
1,
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1
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[
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[
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data/MD/6983/MD_6552723592408842862406983.json
| null | null | null |
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DS_xnio123pebli_0
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DS_xnio123pebli_0
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VASP
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Mn6Te6
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MnTe
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AB
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data/MD/6617/MD_3957920199687008016146617.json
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DS_xnio123pebli_0
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MoS3
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data/MD/3818/MD_5460095523516755759493818.json
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PO_1000313490327199283512681
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| 2025-04-25T20:16:05
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DS_xnio123pebli_0
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VASP
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PBE
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Cd12O12
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CdO
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AB
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data/MD/9826/MD_3088125239903230341779826.json
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PO_1000382496369111990865733
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DS_xnio123pebli_0
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VASP
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PBE
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DS_xnio123pebli_0
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Fe6Se12
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FeSe2
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A2B
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data/MD/0611/MD_5006392686228312009610611.json
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PO_1000321015096084129706667
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| 2025-04-25T20:45:06
|
DS_xnio123pebli_0
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VASP
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PBE
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FeI4
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FeI4
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A4B
|
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[
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data/MD/5059/MD_9194529607456967562965059.json
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PO_1000371360758342344802444
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| 2025-04-25T14:48:34
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_9774931978139313073588924
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true
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BrCs
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BrCs
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AB
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[
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[
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| 2
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data/MD/5670/MD_3984172482057902124145670.json
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PO_1000397539903376925908852
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| 2025-04-25T14:48:34
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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Hg5O5
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HgO
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AB
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[
80,
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80,
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8,
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data/MD/8074/MD_5702528235642268392818074.json
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PO_1000300791269292218413914
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
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VASP
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PBE
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true
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Ag3Cl3
|
AgCl
|
AB
|
[
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[
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0.5
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[
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47,
47,
17,
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17
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data/MD/9576/MD_8663156269566782335019576.json
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PO_1000359995492534676448439
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -55.18335
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true
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Fe3N4
|
Fe3N4
|
A4B3
|
[
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[
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data/MD/1113/MD_2530163688507101858401113.json
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PO_1000309002745109682158793
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| 2025-04-25T15:12:58
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -23.921226
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CO_1137723519924508212187979
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true
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Mn2Se2
|
MnSe
|
AB
|
[
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[
0.5,
0.5
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[
25,
25,
34,
34
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/5321/MD_6864016535287041364185321.json
| null | null | null |
{"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6864016535287041364185321794810049167125340753155962925227884753354650128410733892329712966513468911663071499676829488104803769676671346838736300017188123", "id": "MD_6864016535287041364185321"}
|
PO_1000307695616497889408828
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| 2025-04-25T15:29:01
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -76.079672
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0.10796731,
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[
0.49965759,
0.04340363,
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CO_1123876193337543271618669
|
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[
true,
true,
true
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Gd4P4
|
GdP
|
AB
|
[
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"P"
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[
0.5,
0.5
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[
64,
64,
64,
64,
15,
15,
15,
15
] | 8
| 2
| 3
|
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1
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[
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[
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data/MD/7835/MD_7319887578369172369197835.json
| null | null | null |
{"input": {"ENAUG": 537.243, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "731988757836917236919783512144543406652486554486836911112560953340831421712282952971018254839102368718329162681699668045974999181781324406443050420156315", "id": "MD_7319887578369172369197835"}
|
PO_1000310451135411658710393
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| 2025-04-25T15:45:13
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -15.699213
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[
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0
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[
0,
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] | false
| null | null | null | null | null | 0.00457
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CO_8642268160036219476106443
|
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0
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[
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[
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[
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0
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[
true,
true,
true
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Ga2Se3
|
Ga2Se3
|
A3B2
|
[
"Ga",
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] |
[
0.4,
0.6
] |
[
31,
31,
34,
34,
34
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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] |
data/MD/6883/MD_6823478260303756274176883.json
| null | null | null |
{"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6823478260303756274176883803251565394377152727300026316328359265220702153726620541134117418849060817638411599532778026540472490100812674968019325459298912", "id": "MD_6823478260303756274176883"}
|
PO_1000371320155564061647878
|
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| 2025-04-25T15:53:06
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -48.973005
|
[
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Mo2N4
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MoN2
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A2B
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PO_1000358508984639096704074
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DS_xnio123pebli_0
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VASP
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PBE
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Pt4Se4
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PtSe
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AB
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data/MD/5603/MD_1167278270916800277315603.json
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PO_1000308141053711301572256
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
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VASP
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PBE
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Tl5W
|
Tl5W
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A5B
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[
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data/MD/8227/MD_7704636905131592907848227.json
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PO_1000311614952286589546779
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
| 1
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VASP
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PBE
| -19.838882
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I4In4
|
IIn
|
AB
|
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[
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[
53,
53,
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53,
49,
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data/MD/9640/MD_9411747861490930175939640.json
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PO_1000345934205096892053193
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| 2025-04-25T17:20:29
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -20.282127
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[
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| null | null | null | null | null | 0.039203
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CO_1318241150341234477805406
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[
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true,
true
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Mn2Tl4
|
MnTl2
|
A2B
|
[
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[
0.3333333333333333,
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[
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25,
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| 2
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|
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1
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[
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data/MD/6989/MD_4734951023399457678916989.json
| null | null | null |
{"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4734951023399457678916989815034482873166425641652528575479986325291343268727115606002296891011190972525616321125954417412712434609759658611178850083298420", "id": "MD_4734951023399457678916989"}
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PO_1000368358061411330675732
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| 2025-04-25T17:20:29
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -10.208723
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[
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0
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[
0,
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| null | null | null | null | null | 0.007222
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CO_1473068789642843047816528
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[
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0
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[
true,
true,
true
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Au2Br2
|
AuBr
|
AB
|
[
"Au",
"Br"
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[
0.5,
0.5
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[
79,
79,
35,
35
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/8654/MD_7837110867987417762478654.json
| null | null | null |
{"input": {"ENAUG": 503.852, "ENMAX": 287.435, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7837110867987417762478654799432336144638498740154753936787468373836975421121902599911860202473450118447643431287994423744991550631865803506832726985166568", "id": "MD_7837110867987417762478654"}
|
PO_1000373402582450316013755
|
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| 2025-04-25T17:28:43
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -36.690076
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[
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Bi2F6
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BiF3
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A3B
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data/MD/5211/MD_9112468938894824890845211.json
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PO_1000309739860207817815897
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| 2025-04-25T17:37:22
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DS_xnio123pebli_0
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VASP
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PBE
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Fe6N6
|
FeN
|
AB
|
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[
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data/MD/3382/MD_1127076293863996124233382.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11270762938639961242333826946894224379208073769010284041537728604083985547140646417401190492458172206705640827336513381303013317539518631257594273163339149", "id": "MD_1127076293863996124233382"}
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PO_1000352910723755706189010
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| 2025-04-25T17:54:06
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1171082387468005488457816
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Tl8V2
|
Tl4V
|
A4B
|
[
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[
0.8,
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[
81,
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23,
23
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| 2
| 3
|
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[
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[
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data/MD/7957/MD_1023528759129745926407957.json
| null | null | null |
{"input": {"ENAUG": 526.568, "ENMAX": 329.59375, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10235287591297459264079573771154442144593072556808095570838997157631376256455126341509759626296805193365536266643866592546307462914994100071862469889940460", "id": "MD_1023528759129745926407957"}
|
PO_1000373191026655093249314
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| 2025-04-25T17:54:06
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -112.122152
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CO_1772701414964896679688887
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true,
true
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Mg10O10
|
MgO
|
AB
|
[
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[
0.5,
0.5
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[
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12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
| 3
|
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1
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[
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[
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data/MD/8074/MD_5702528235642268392818074.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5702528235642268392818074792522618755431932474015264372354570429532976418129735142673608585026395025795810362261564888621923858569196137031831088314829525", "id": "MD_5702528235642268392818074"}
|
PO_1000323874980958597089389
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| 2025-04-25T22:21:20
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -10.095457
|
[
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[
0,
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] | false
| null | null | null | null | null | 0.130069
| 0.068352
| null |
CO_9707081820754453060917227
|
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[
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[
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] |
[
true,
true,
true
] |
Mg2Se2
|
MgSe
|
AB
|
[
"Mg",
"Se"
] |
[
0.5,
0.5
] |
[
12,
12,
34,
34
] | 4
| 2
| 3
|
[
1,
1,
1
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[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000002353__trajectory_0__frame_40"
] |
[
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] |
data/MD/5284/MD_7451827570368822837875284.json
| null | null | null |
{"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7451827570368822837875284158118719008730568491592933975006487969862603612514900235173218965034369136480053443967379144067692958987566365260950620737729669", "id": "MD_7451827570368822837875284"}
|
PO_1000355093533033461014258
|
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| 2025-04-25T22:21:22
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -56.428489
|
[
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Ni6Se6
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AB
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DS_xnio123pebli_0
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Cr3O4
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PO_1000395332485135196079055
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DS_xnio123pebli_0
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I6K6
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IK
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AB
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data/MD/7294/MD_8700341396992231207797294.json
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PO_1000340748795186513560548
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| 2025-04-25T22:08:24
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DS_xnio123pebli_0
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VASP
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PBE
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In8S6
|
In4S3
|
A4B3
|
[
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data/MD/4610/MD_7752905891779244764104610.json
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PO_1000368202042504262728018
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| 2025-04-25T22:08:20
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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Cr2I4
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CrI2
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A2B
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[
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data/MD/8876/MD_2698742228093907697178876.json
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PO_1000335664830706277027027
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| 2025-04-25T22:08:25
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DS_xnio123pebli_0
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VASP
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data/MD/5257/MD_1301650015739833034695257.json
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PO_1000385290912904350178559
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| 2025-04-25T22:17:16
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DS_xnio123pebli_0
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VASP
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PBE
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CdTl2
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A2B
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data/MD/8363/MD_9990119342736286189658363.json
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PO_1000327341109463558182735
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| 2025-04-25T21:24:06
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DS_xnio123pebli_0
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Ag6As2
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Ag3As
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A3B
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data/MD/7036/MD_8777582119693644042077036.json
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PO_1000381214798884143796447
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| 2025-04-25T21:24:06
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1800573861123085138159449
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Cr2F4
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CrF2
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A2B
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data/MD/1464/MD_1293771470260456810261464.json
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PO_1000386047624692445191696
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| 2025-04-25T21:33:04
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1278904510651171459140386
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F3Gd
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F3Gd
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A3B
|
[
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[
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0.25
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[
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64
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data/MD/8649/MD_1207512861846613490458649.json
| null | null | null |
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PO_1000313679997760235868419
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| 2025-04-25T21:41:56
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DS_xnio123pebli_0
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VASP
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PBE
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CO_1277240611770772279929991
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Cl6Pb3
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Cl2Pb
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A2B
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data/MD/5770/MD_1289869565830591732215770.json
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| 2025-04-25T19:09:10
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DS_xnio123pebli_0
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VASP
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PBE
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Cd2Te2
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CdTe
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AB
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data/MD/5680/MD_2304383337172324465405680.json
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PO_1000312333859780857222897
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| 2025-04-25T19:33:59
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DS_xnio123pebli_0
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VASP
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PBE
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Al6Se9
|
Al2Se3
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A3B2
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34,
34,
34,
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34,
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data/MD/2903/MD_7759308216973084775322903.json
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PO_1000393307510471995225277
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DS_xnio123pebli_0
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VASP
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PBE
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F6Ir
|
F6Ir
|
A6B
|
[
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[
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[
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77
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data/MD/1464/MD_1293771470260456810261464.json
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PO_1000395040037470526156186
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| 2025-04-25T16:16:59
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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P9Tl9
|
PTl
|
AB
|
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data/MD/3116/MD_6638151153267784402853116.json
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PO_1000396695565141609473579
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| 2025-04-25T16:16:59
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
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Cr4S4
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CrS
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AB
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16,
16
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| 3
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data/MD/9966/MD_4470016738813004565349966.json
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PO_1000368660237200899917419
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| 2025-04-25T16:40:21
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -51.744666
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CO_1200218527913086944260039
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O6Ru2
|
O3Ru
|
A3B
|
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[
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0.25
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[
8,
8,
8,
8,
8,
8,
44,
44
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| 2
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1
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data/MD/9478/MD_4856315457008499571649478.json
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PO_1000331427584379329043490
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| 2025-04-25T16:48:43
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -11.351332
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CO_7331068476246001239986026
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true
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Cl4Hg2
|
Cl2Hg
|
A2B
|
[
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[
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[
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17,
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80,
80
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1
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data/MD/0317/MD_1137124206836582633360317.json
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PO_1000320887640048194835208
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| 2025-04-25T16:56:35
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -17.262328
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CO_1106308361906905580676525
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true
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Br4Ni2
|
Br2Ni
|
A2B
|
[
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[
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[
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35,
35,
35,
28,
28
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| 2
| 3
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1
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data/MD/0905/MD_1596953000739229293710905.json
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PO_1000332908123347491373128
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -47.259036
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[
0,
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0
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[
0.00062877,
0,
0.07836213
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| null | null | null | null | null | 0.01533
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CO_1073273850413178132752445
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true
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Ce2O4
|
CeO2
|
A2B
|
[
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[
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0.6666666666666666
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[
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58,
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| 2
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data/MD/3219/MD_7497510918846064397533219.json
| null | null | null |
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PO_1000335380684639221922501
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| 2025-04-25T18:18:56
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -29.990468
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0
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[
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CO_2401204167591911393975280
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[
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true
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As3Er3
|
AsEr
|
AB
|
[
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[
0.5,
0.5
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[
33,
33,
33,
68,
68,
68
] | 6
| 2
| 3
|
[
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1
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[
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data/MD/7106/MD_7313767412299271742657106.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7313767412299271742657106061548179211446216784467349748730191684288135207492134051275482917596985195972540836198998415545864747551351374772796323821479314", "id": "MD_7313767412299271742657106"}
|
PO_1000331550591167546954960
|
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| 2025-04-25T18:35:38
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -16.310497
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[
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[
0,
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.002238
| 0.002238
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CO_6693297265780811392678034
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true,
true
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Be2S2
|
BeS
|
AB
|
[
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"S"
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[
0.5,
0.5
] |
[
4,
4,
16,
16
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| 2
| 3
|
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1
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[
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[
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data/MD/8216/MD_2695123210568452104238216.json
| null | null | null |
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|
PO_1000328006756691287927914
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| 2025-04-25T20:51:40
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -78.038009
|
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| null | null | null | null | null | 0.026017
| 0.011263
| null |
CO_1932754095989797467719192
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[
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true
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Al6Br18
|
AlBr3
|
A3B
|
[
"Al",
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[
0.25,
0.75
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35,
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| 2
| 3
|
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1
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[
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[
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data/MD/2452/MD_3054963596317917815272452.json
| null | null | null |
{"input": {"ENAUG": 503.852, "ENMAX": 300.375, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3054963596317917815272452895141480873385350731230869331444114006967171900199600658458154060537321335697365951475602895811498224319200527351615648838821178", "id": "MD_3054963596317917815272452"}
|
PO_1000332791325572173453062
|
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| 2025-04-25T20:57:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -100.713038
|
[
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[
0.54608069,
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| null | null | null | null | null | 1.998623
| 0.641423
| null |
CO_6021287847992442597469504
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[
true,
true,
true
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Co6F18
|
CoF3
|
A3B
|
[
"Co",
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[
0.25,
0.75
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9,
9,
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9,
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| 2
| 3
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[
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[
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data/MD/1464/MD_1293771470260456810261464.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12937714702604568102614641519264576355481586707462775821566302645196818534984200099674063868404349376625708120015324306589714751111416399189493383310316897", "id": "MD_1293771470260456810261464"}
|
PO_1000399673948565461226645
|
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| 2025-04-25T21:03:36
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -97.481191
|
[
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[
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[
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[
-0.09476987,
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| null | null | null | null | null | 0.015568
| 0.010016
| null |
CO_1033306872655664377610905
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[
2.854218284500832,
8.732243473524262,
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] |
[
true,
true,
true
] |
Ca12N8
|
Ca3N2
|
A3B2
|
[
"Ca",
"N"
] |
[
0.6,
0.4
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[
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20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7
] | 20
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019960__trajectory_0__frame_7"
] |
[
"alexandria_id:agm1000019960"
] |
data/MD/2680/MD_2735075234443329357572680.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "273507523444332935757268000676553800031158048746820554217142843305669474086085379095254453159485655357843037527489940402620902031779272103498012205566121", "id": "MD_2735075234443329357572680"}
|
PO_1000374655533024915836207
|
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| 2025-04-25T21:09:50
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -16.563584
|
[
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[
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[
0.00788727,
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0.000793
]
] |
[
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P2Rb6
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PRb3
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A3B
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data/MD/3369/MD_8642786509285245575733369.json
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PO_1000328555168031689286161
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DS_xnio123pebli_0
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VASP
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PBE
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Hf6Te12
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HfTe2
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A2B
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data/MD/5284/MD_2064767599559751798425284.json
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PO_1000360216309194308857832
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| 2025-04-25T21:15:08
|
DS_xnio123pebli_0
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VASP
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PBE
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CO_9998012278295377167417407
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true
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Ta20Te20
|
TaTe
|
AB
|
[
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[
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data/MD/2757/MD_6521354743753159665072757.json
| null | null | null |
{"input": {"ENAUG": 377.421, "ENMAX": 279.59375, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6521354743753159665072757411845142044281860382077105594702819114189858918013229364831922924198248440658540804888606785952132666843734035730852457636307908", "id": "MD_6521354743753159665072757"}
|
PO_1000466617551796411345889
|
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| 2025-04-25T21:24:05
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -33.796674
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CO_1188539191585147367818761
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2.352135234574989
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[
5.382684691755716,
9.123702846131795,
0.0415374922019316
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[
5.861615366091307,
4.838077946089051,
1.3816036880775133
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[
1.583795480352233,
9.283365473200261,
0.025031055694131
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[
7.557529243370741,
6.568761646034953,
1.321273272724406
],
[
3.420757176902783,
7.609779821393412,
4.634772640482953
]
] |
[
true,
true,
true
] |
Ag5As5
|
AgAs
|
AB
|
[
"Ag",
"As"
] |
[
0.5,
0.5
] |
[
47,
47,
47,
47,
47,
33,
33,
33,
33,
33
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011176__trajectory_2__frame_0"
] |
[
"alexandria_id:agm1000011176"
] |
data/MD/9546/MD_2304479044430544950619546.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2304479044430544950619546385597560484398111030989057140279217078398397829082100494900171610984873756698952327521114083930131993024717687633448942477168992", "id": "MD_2304479044430544950619546"}
|
PO_1000479887765423227388353
|
10004798877654232273883536263845388253001060473268570995873279098679757474898160512107135726502212650778173610861419846223783397123723871395746058609011339
| 2025-04-25T21:33:02
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -27.154284
|
[
[
0.11672686,
0.08693396,
-0.07094812
],
[
-0.13136538,
-0.09179205,
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[
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0.05394502,
0.04642202
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[
0.3101247,
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[
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0.08752158,
0.28446576
],
[
-0.00690294,
-0.06362375,
-0.10790421
]
] |
[
[
-1.63317297,
0.37495195,
0.41401269
],
[
0.37495195,
-0.39613851,
-0.01464366
],
[
0.41401269,
-0.01464366,
-0.29776575
]
] | false
| null | null | null | null | null | 0.435755
| 0.217348
| null |
CO_7124364584340919013065232
|
712436458434091901306523211600764623912542692428263577857780702427146266753621334613415315046429780007656379693156574159411371413431999961352231562182876
|
4574227295355822348616267930972271209898018906673884412644135292260142306286454194609143794148179580032471470220986306507266034280603572137933284861128276
|
[
[
16.86549057,
0,
0
],
[
-8.43274528,
14.60594328,
0
],
[
0,
0,
5.63267418
]
] |
[
[
4.907421195324895,
7.8238264421581425,
1.4896433745579625
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[
3.7289440293938223,
6.588484971422302,
4.171920960291483
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4.660759179955953,
9.5471837345974,
1.2749176674388016
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[
1.9736041781710019,
6.761388083138883,
4.329572131786508
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[
5.097789407740788,
6.469709732788207,
2.803788336828087
],
[
4.929717879413531,
6.627236875895067,
0.011848611771339002
]
] |
[
true,
true,
true
] |
Co2F4
|
CoF2
|
A2B
|
[
"Co",
"F"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
27,
27,
9,
9,
9,
9
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005380__trajectory_0__frame_34"
] |
[
"alexandria_id:agm1000005380"
] |
data/MD/1464/MD_1293771470260456810261464.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12937714702604568102614641519264576355481586707462775821566302645196818534984200099674063868404349376625708120015324306589714751111416399189493383310316897", "id": "MD_1293771470260456810261464"}
|
PO_1000420979619422790533371
|
10004209796194227905333718378120046110637918036279305484523073226523713148287345275159780022719588857002474496933840583750999714617569781130598860438697623
| 2025-04-25T21:33:06
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -12.754922
|
[
[
-0.00074147,
0.0073095,
0.00409801
],
[
0.02639775,
0.0301037,
0.00065904
],
[
0.03248004,
-0.00507872,
0.0004322
],
[
-0.03348207,
-0.02391924,
-0.00081121
],
[
-0.02465425,
-0.00841524,
-0.00437804
]
] |
[
[
-0.23556458,
-0.05230731,
-0.0044662
],
[
-0.05230731,
-0.40104809,
-0.0083842
],
[
-0.0044662,
-0.00838419,
-0.00584539
]
] | false
| null | null | null | null | null | 0.041156
| 0.029781
| null |
CO_1762357813422647748156932
|
1762357813422647748156932310409542220569823312913368995242053548760190915845340694747401456246281643357778799469383898259696258710894670089228871019178812
|
6837508800679379183911901174160932704418876586669109984497344997623797709564293059119819976000654432556760028905139359419884490457470167791724912630605563
|
[
[
18.13112432,
0,
0
],
[
-9.06556216,
15.70201426,
0
],
[
0,
0,
4.80680935
]
] |
[
[
4.232419877303043,
6.0058990778797705,
3.837878870269864
],
[
3.9701915113421795,
4.4546768335359745,
1.4336481450830665
],
[
4.254709556297079,
11.389783744528607,
3.856825438071917
],
[
5.35464908069182,
10.430567477923175,
1.453442345645899
],
[
4.851935465021502,
6.974108673152618,
1.4352285278611594
]
] |
[
true,
true,
true
] |
Ag2Te3
|
Ag2Te3
|
A3B2
|
[
"Ag",
"Te"
] |
[
0.4,
0.6
] |
[
47,
47,
52,
52,
52
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005890__trajectory_0__frame_97"
] |
[
"alexandria_id:agm1000005890"
] |
data/MD/8867/MD_9855723187755548418958867.json
| null | null | null |
{"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9855723187755548418958867298295133130492392998394115000037373114768321956921680929059510982909337284317151145247271749550037207442352487558897361121187461", "id": "MD_9855723187755548418958867"}
|
PO_1000491627107582428504719
|
10004916271075824285047199152796600356584344285089007209102032103268543095387663457471917047330331484420962929040782221667063063002071631938478671480536385
| 2025-04-25T21:33:05
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -18.151923
|
[
[
-0.00710257,
0.03123532,
0.02743783
],
[
-0.00710257,
0.03123532,
-0.02743783
],
[
0.01420514,
-0.06247064,
0
]
] |
[
[
-0.12537229,
-0.0039743,
0
],
[
-0.00397429,
-0.10986937,
0
],
[
0,
0,
0.03158319
]
] | false
| null | null | null | null | null | 0.064065
| 0.049473
| null |
CO_2619316725692950893565462
|
2619316725692950893565462920362779364740073452280683577530688895583112726030313235307760620771769494459663165777606560233703369181581865158237491660973253
|
7925025580210034300925672097328107959358053120890647677784516604108091100280100767370557708838675713234407114500166146031836525002531095525030936386605375
|
[
[
15.59698898,
0,
0
],
[
-7.79849449,
13.50738868,
0
],
[
0,
0,
8.21955758
]
] |
[
[
3.8362148214953464,
7.044217739276007,
5.49131594557379
],
[
3.8362148214953464,
7.044217739276007,
2.728241634426209
],
[
4.025312014024362,
6.1726474063741,
4.10977879
]
] |
[
true,
true,
true
] |
O2V
|
O2V
|
A2B
|
[
"O",
"V"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
8,
8,
23
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000973__trajectory_1__frame_19"
] |
[
"alexandria_id:agm1000000973"
] |
data/MD/3887/MD_9968774893621819045723887.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9968774893621819045723887727156766767302476928337912783947096973313309400535451374640210227869993488174857935116871758184626520095510282562722206298382222", "id": "MD_9968774893621819045723887"}
|
PO_1000467353007071671781072
|
10004673530070716717810722801525280236113708091320709568516922206020678048853445230861065148383150753533667357199771688217803263826230526490971647225847022
| 2025-04-25T21:41:56
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -46.837883
|
[
[
-0.08784947,
0.01622363,
0.01755204
],
[
0.16964914,
-0.0759449,
0.01773306
],
[
0.0049144,
0.19411127,
-0.00281569
],
[
-0.03419637,
-0.08183076,
-0.04012387
],
[
-0.16299307,
-0.01286859,
0.00265069
],
[
0.11047537,
-0.03969064,
0.00500376
]
] |
[
[
-0.52746998,
0.07893597,
-0.00339092
],
[
0.07893596,
-0.90628741,
-0.00372591
],
[
-0.00339094,
-0.00372591,
-0.00894198
]
] | false
| null | null | null | null | null | 0.194194
| 0.141719
| null |
CO_1185565202525657017822375
|
11855652025256570178223754083490130858022043100624683089599799556221050004997286343601424078752103455260606345213286068864679441359062264844425295665136468
|
823159903528657945973126530996295596355758309911619056170141759939574216193838853195723829771388339549705227475103070967738792936585399261303248786783601
|
[
[
17.17237884,
0,
0
],
[
-8.58618942,
14.87171632,
0
],
[
0,
0,
5.17416178
]
] |
[
[
2.4689652932249597,
8.763923247778848,
4.742610764997482
],
[
4.955218191951935,
9.08188946573024,
4.7433079832973375
],
[
4.892747396003157,
5.68970019851926,
2.1558365993078006
],
[
3.827615658482567,
8.658466568899259,
2.1591665863461733
],
[
6.469667196644691,
6.53350978257733,
4.741443422358297
],
[
3.1443544378307937,
5.8876598452122275,
4.741362757176146
]
] |
[
true,
true,
true
] |
As3Eu3
|
AsEu
|
AB
|
[
"As",
"Eu"
] |
[
0.5,
0.5
] |
[
33,
33,
33,
63,
63,
63
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000005230__trajectory_1__frame_58"
] |
[
"alexandria_id:agm1000005230"
] |
data/MD/7713/MD_1069930050694721366017713.json
| null | null | null |
{"input": {"ENAUG": 549.628, "ENMAX": 312.085, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10699300506947213660177137757159027309067747054537588058943092125984045654607732498700883111214533515520855859849815952083328372364881344963470758241330672", "id": "MD_1069930050694721366017713"}
|
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