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DFT-PBE
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data/MD/0571/MD_4382028136033721287760571.json
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data/MD/3992/MD_9457038765950413214173992.json
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| 2025-04-16T17:50:51
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
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[] |
data/MD/0186/MD_6631634010142530322710186.json
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data/MD/4679/MD_9525345336877719409194679.json
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/4140/MD_7244332603170260978844140.json
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data/MD/2896/MD_1229065722762265567072896.json
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PO_1007437449540069016565440
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| 2025-04-16T18:08:39
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8628/MD_4838053608119540601268628.json
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PO_1009837041683250108009180
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/0502/MD_1158764835412084095840502.json
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PO_1012100517096443929002662
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/5221/MD_1205108138896225543255221.json
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PO_4465134041068555767153206
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| 2025-04-16T16:28:27
|
DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -325.474968
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CO_3249515525165424261525683
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Si63
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Si
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A
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[
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data/MD/0571/MD_4382028136033721287760571.json
|
data/MD/5767/MD_4982167715097530784715767.json
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PO_1012548209065255710536356
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| 2025-04-16T17:19:09
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -326.359303
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/3333/MD_1093366256233130342813333.json
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data/MD/6419/MD_1003087787771839750196419.json
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PO_4618024626063573715784319
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| 2025-04-16T20:24:05
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| null |
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true,
true,
true
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Si63
|
Si
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A
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[
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[
1
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[
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data/MD/9131/MD_9729442722011994458899131.json
|
data/MD/1612/MD_9108865298724088275451612.json
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{"input": [{"value": {"kpoints": {"value": "single gamma-point"}, "encut": {"value": 520}}}], "hash": "972944272201199445889913169760933089706266919155928261777980163624588922341573609953631426287595045591771682831379953186218939669161493894869302900272010", "id": "MD_9729442722011994458899131"}
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PO_4642099919450343298397052
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| 2025-04-16T16:31:33
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
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DFT-PBE
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Si63
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Si
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A
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[
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| 1
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[
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[
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[] |
data/MD/7914/MD_6820352504445842863247914.json
|
data/MD/2667/MD_6157039266556269655442667.json
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{"input": [{"value": {"kpoints": {"value": "single gamma-point"}, "encut": {"value": 520}}}], "hash": "6820352504445842863247914660856543133765041908905259260658467548011227023041623678976917768256773394721427110443582527347362547609633912407759187758793900", "id": "MD_6820352504445842863247914"}
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PO_1060074805637436903974118
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| 2025-04-16T15:42:59
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -326.030382
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/4712/MD_1087108833337169918274712.json
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/9891/MD_6916993935845281289119891.json
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[] |
data/MD/6542/MD_1034109743372710636256542.json
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data/MD/6755/MD_1062031023289326087086755.json
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PO_4687448141440800572290187
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| 2025-04-16T17:15:37
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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A
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data/MD/0571/MD_4382028136033721287760571.json
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data/MD/8530/MD_6853196316551201741108530.json
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PO_4724850977446649143191279
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| 2025-04-17T18:06:06
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/8426/MD_1176634058914321498518426.json
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PO_1062126671974322417358687
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DS_la08goe2lz0g_0
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VASP 5.4.4
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PO_4794629263135160451625789
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| 2025-04-16T21:29:37
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si63
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Si
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A
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data/MD/0571/MD_4382028136033721287760571.json
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data/MD/5007/MD_8387016518245047932925007.json
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PO_5032653025654548559001893
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| 2025-04-16T17:50:00
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/4310/MD_5570645317786832628544310.json
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DS_la08goe2lz0g_0
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DFT-PBE
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/3876/MD_6488667743170691013863876.json
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data/MD/0571/MD_4382028136033721287760571.json
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data/MD/8100/MD_9238408207277448086258100.json
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data/MD/4679/MD_9525345336877719409194679.json
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PO_5145931699770004892046410
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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A
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/0570/MD_3152650472216921984230570.json
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PO_1083418801188502532458760
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/8793/MD_9784399206291032570478793.json
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PO_5208084663905125334363505
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| 2025-04-16T16:41:55
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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A
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[] |
data/MD/2794/MD_1267883600539355957832794.json
|
data/MD/9692/MD_1261432316114740959169692.json
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DS_la08goe2lz0g_0
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| 2025-04-16T21:51:46
|
DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -326.29496
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Si63
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Si
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A
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[
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[
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| 3
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[
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/0889/MD_7694925177589193686920889.json
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{"input": {"value": {"kpoints": {"value": "2x2x2"}, "encut": {"value": 520}}}, "hash": "12678836005393559578327948573445002546511994135465896275751099241573907940589357642251841809333692916637830051235168679060695627355230588897679382375744463", "id": "MD_1267883600539355957832794"}
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PO_5281509038277192755440843
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| 2025-04-16T17:29:14
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -327.732272
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[] |
data/MD/1062/MD_1095931617580750840471062.json
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data/MD/5858/MD_1197333907878361523425858.json
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PO_1091426259555394939843134
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DS_la08goe2lz0g_0
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/1409/MD_5738068269836876850721409.json
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PO_5385406541873647713329600
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8578/MD_1315116427042254152288578.json
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PO_1097722235755476990727318
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| 2025-04-16T16:30:10
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -327.575048
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Si63
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Si
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A
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data/MD/0571/MD_4382028136033721287760571.json
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data/MD/3452/MD_1216478007481409637413452.json
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PO_5402581355338042072613954
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| 2025-04-16T19:00:21
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -326.75189
|
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[
true,
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Si63
|
Si
|
A
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[
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[
1
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| 1
| 3
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[
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[
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"Vacancy-enhanced_Training_Set_218",
"Vacancy-RE_Testing_Set_84"
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[] |
data/MD/0571/MD_4382028136033721287760571.json
|
data/MD/1109/MD_1177534868525096710491109.json
| null |
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{"input": {"value": {"kpoints": {"value": "4x4x4"}, "encut": {"value": 520}}}, "hash": "4382028136033721287760571213308430327255706297532484607332768964998047547024639031865204404736489224177058374414510101688418912379042171266834126819936819", "id": "MD_4382028136033721287760571"}
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PO_1099913645226583275845396
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| 2025-04-16T15:23:10
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -326.474117
|
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8100/MD_9238408207277448086258100.json
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[] |
data/MD/0796/MD_5591474352158043777190796.json
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data/MD/2455/MD_7533165370734764865022455.json
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PO_1043685678694677235657350
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| 2025-04-16T18:08:14
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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A
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8530/MD_6853196316551201741108530.json
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PO_1045210788600083905983406
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/9341/MD_7134692310201585382779341.json
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8730/MD_9748704835676873807828730.json
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{"input": [{"value": {"kpoints": {"value": "single gamma-point"}, "encut": {"value": 520}}}], "hash": "9748704835676873807828730183483781293647207711993231894129636572907329884319931588513997440846207151738178126704608857398110241224264937619625419775410177", "id": "MD_9748704835676873807828730"}
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PO_1118065462516445841258609
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| 2025-04-16T22:04:30
|
DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -329.15216
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CO_1098820551136657086837881
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[
true,
true,
true
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Si63
|
Si
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A
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[
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[
1
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[
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"Enhanced_Validation_Set_2",
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[] |
data/MD/2794/MD_1267883600539355957832794.json
|
data/MD/0609/MD_1320502355575859678060609.json
| null |
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{"input": {"value": {"kpoints": {"value": "2x2x2"}, "encut": {"value": 520}}}, "hash": "12678836005393559578327948573445002546511994135465896275751099241573907940589357642251841809333692916637830051235168679060695627355230588897679382375744463", "id": "MD_1267883600539355957832794"}
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PO_5711552893583364145011579
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5711552893583364145011579723709218212971737168972551997947979780864802381615382175327308254107281991643148902776444147381310790581934208742502444004770416
| 2025-04-16T18:47:35
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -327.803855
|
[
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/9518/MD_9502792151603316643749518.json
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data/MD/3000/MD_8349353701113666619863000.json
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DS_la08goe2lz0g_0
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VASP 5.4.4
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Si
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A
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data/MD/4814/MD_2305320984655224169564814.json
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data/MD/5910/MD_5423389520853237389535910.json
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8333/MD_1118153666933871043448333.json
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DS_la08goe2lz0g_0
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data/MD/0571/MD_4382028136033721287760571.json
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DS_la08goe2lz0g_0
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/4880/MD_8372704586610446431664880.json
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[] |
data/MD/1286/MD_1092785231456845748341286.json
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data/MD/7000/MD_7628869228199483075627000.json
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{"input": [{"value": {"kpoints": {"value": "single gamma-point"}, "encut": {"value": 520}}}], "hash": "10927852314568457483412863177191425758403295557979469499798710774420318925391620391608659493329891217134995763698714208662603330794257029645574424662390827", "id": "MD_1092785231456845748341286"}
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PO_1135373470271760941492319
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| 2025-04-16T20:19:21
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si
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A
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[
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/4230/MD_9438352289455115802144230.json
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| 2025-04-16T20:13:01
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/7800/MD_1299482744697148817207800.json
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data/MD/8628/MD_4838053608119540601268628.json
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{"input": [{"value": {"kpoints": {"value": "single gamma-point"}, "encut": {"value": 520}}}], "hash": "12994827446971488172078001902144500036664024718261392344678935316402697717735032245741793743521092031579394437535980144111853969027158934934983856992398586", "id": "MD_1299482744697148817207800"}
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PO_6060576697137083485751134
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| 2025-04-16T17:58:24
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
| -325.491508
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Si
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A
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[
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/7000/MD_7628869228199483075627000.json
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PO_6048650888135248421607920
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| 2025-04-16T16:23:19
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/0349/MD_7252970349965385372180349.json
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data/MD/1109/MD_1177534868525096710491109.json
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PO_6075525005944178609824377
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_5503998475700431532367930
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Si63
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Si
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A
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[
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data/MD/2794/MD_1267883600539355957832794.json
|
data/MD/4560/MD_7895690997386648777324560.json
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{"input": {"value": {"kpoints": {"value": "2x2x2"}, "encut": {"value": 520}}}, "hash": "12678836005393559578327948573445002546511994135465896275751099241573907940589357642251841809333692916637830051235168679060695627355230588897679382375744463", "id": "MD_1267883600539355957832794"}
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PO_1155060693345441882552478
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| 2025-04-16T16:56:02
|
DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
| -327.40084
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/7430/MD_3857234693755671951397430.json
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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data/MD/0571/MD_4382028136033721287760571.json
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DS_la08goe2lz0g_0
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/9152/MD_3134255279230515536699152.json
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PO_6162555047990534586632031
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| 2025-04-16T17:47:41
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
| null |
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Si63
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Si
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A
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data/MD/1712/MD_2316370326648729964351712.json
|
data/MD/8983/MD_6731790839084387271798983.json
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| 2025-04-16T20:30:11
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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Si63
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Si
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A
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[
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[] |
data/MD/0571/MD_4382028136033721287760571.json
|
data/MD/0609/MD_1320502355575859678060609.json
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PO_6186894429458782303335878
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| 2025-04-16T15:43:51
|
DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
|
DFT-PBE
| null |
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data/MD/3226/MD_1720212915420532191113226.json
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data/MD/0444/MD_1217957567965790215040444.json
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DS_la08goe2lz0g_0
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data/MD/2896/MD_1229065722762265567072896.json
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PO_1172285958470685828858493
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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[] |
data/MD/0571/MD_4382028136033721287760571.json
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data/MD/4679/MD_9525345336877719409194679.json
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PO_1172206918087566102062644
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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A
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[] |
data/MD/2794/MD_1267883600539355957832794.json
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data/MD/4344/MD_2094488777934966533594344.json
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PO_6257817810974131918250203
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6257817810974131918250203181775828048204344165719915973630242049773453222483540175292185613776229398609693711064966016763273116939941570620545388297889504
| 2025-04-16T21:51:00
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -324.364813
|
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] | null | null | null | null | null | null | null | 3.740731
| 1.588279
| null |
CO_8462976453815937702601092
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[
true,
true,
true
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Si63
|
Si
|
A
|
[
"Si"
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[
1
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| 1
| 3
|
[
1,
1,
1
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[
"Vacancy-enhanced_Training_Set_117",
"Vacancy-RE_Testing_Set_78",
"Vacancy-RE_Testing_Set__DFT_K1__78"
] |
[] |
data/MD/0571/MD_4382028136033721287760571.json
|
data/MD/5315/MD_8438857794141381804035315.json
| null |
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|
{"input": {"value": {"kpoints": {"value": "4x4x4"}, "encut": {"value": 520}}}, "hash": "4382028136033721287760571213308430327255706297532484607332768964998047547024639031865204404736489224177058374414510101688418912379042171266834126819936819", "id": "MD_4382028136033721287760571"}
|
PO_1174073040237488503442648
|
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| 2025-04-16T16:08:33
|
DS_la08goe2lz0g_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| null |
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data/MD/1619/MD_3624004795607202150991619.json
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PO_1185637921641538281551296
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| 2025-04-16T21:43:25
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/8983/MD_6731790839084387271798983.json
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| 2025-04-17T18:06:06
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DS_la08goe2lz0g_0
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VASP 5.4.4
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DFT-PBE
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Si63
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Si
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A
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[
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data/MD/2794/MD_1267883600539355957832794.json
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data/MD/3452/MD_1216478007481409637413452.json
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PO_1188050407438994262114611
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| 2025-04-16T18:04:50
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DS_la08goe2lz0g_0
| 1
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VASP 5.4.4
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DFT-PBE
| -327.286089
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