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DS_40zw467dnc6d_0
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VASP
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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DS_40zw467dnc6d_0
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VASP
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DS_40zw467dnc6d_0
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VASP
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PO_4658082162232614612986145
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DS_40zw467dnc6d_0
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VASP
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PO_4665744232226397700839860
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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PO_4667537278109344626136749
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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CO_5694800286315051494734598
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Ta54
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6382/MD_9956398272747366291036382.json
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PO_4659137305292853957980848
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| 2025-04-16T16:04:50
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_7304420299276034246235450
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Ta
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Ta
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A
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[
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1
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[
73
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| 1
| 3
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4662725070712741334055456
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| 2025-04-16T20:50:01
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.811065
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CO_7028070922102607082588894
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Ta
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Ta
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A
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1060894028501144960737563
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| 2025-04-16T20:41:37
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -601.90634
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[] | null | null | null | null | null | null | 51.723251
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CO_9553114335123365761501445
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[
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Ta54
|
Ta
|
A
|
[
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[
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| 1
| 3
|
[
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
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|
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PO_4669365837490625703796321
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| 2025-04-16T16:25:26
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -138.366221
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[] | null | null | null | null | null | null | 11.036417
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CO_4559663385951973897527856
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Ta12
|
Ta
|
A
|
[
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[
1
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[
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73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6278/MD_8187928883878227384086278.json
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PO_4677904484626311715607653
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1020278850597404338433623
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| 2025-04-16T18:14:35
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1062041026692307619460265
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| 2025-04-16T17:26:14
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1020304921727759488201788
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| 2025-04-16T20:33:21
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8627744423144704171604072
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Ta12
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A
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1020416186799020235243655
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| 2025-04-17T17:35:57
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1020676800086441967049094
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| 2025-04-16T20:31:48
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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PO_4691645722595089594739516
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| 2025-04-16T21:12:08
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_4517370545833914485623032
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0092/MD_3899010675055765347650092.json
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PO_4691620008477929018002109
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| 2025-04-16T17:19:33
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -11.751696
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CO_1670932917736203762616339
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4692964535049249207942199
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| 2025-04-16T18:46:38
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8076748618078429088013917
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Ta
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A
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1063149605373560945670621
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1145955013882744376806362
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Ta
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Ta
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A
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73
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1022022091295467816199496
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| 2025-04-16T19:49:49
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1320267265873834633975107
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Ta2
|
Ta
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A
|
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1
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[
73,
73
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| 1
| 3
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1021208743827804524009042
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| 2025-04-16T15:40:54
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8520805032003824401747634
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/3010/MD_5234734523757151295413010.json
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PO_4725454379742199942543013
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DS_40zw467dnc6d_0
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VASP
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PO_4726247656559818338641026
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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Ta2
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Ta
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A
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1063945754788275056466157
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| 2025-04-16T17:54:22
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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CO_5827428868329422670097103
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PO_1063934925695809700276512
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| 2025-04-16T21:44:51
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1021983251224277523442908
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| 2025-04-16T21:12:08
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DS_40zw467dnc6d_0
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VASP
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Ta12
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Ta
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A
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[
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1021966849650426802498219
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| 2025-04-16T20:13:01
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_6530592494249040784689279
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1063215893492210072350973
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| 2025-04-17T18:37:27
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.774078
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[
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CO_2660329643834771261731697
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Ta
|
Ta
|
A
|
[
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[
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_4703233464463803896783847
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| 2025-04-16T18:47:56
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.759728
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[
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CO_9382658803938337449035096
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
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[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_4703674208248798449921032
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| 2025-04-16T15:44:28
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -139.514506
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[] | null | null | null | null | null | null | 4.177761
| 1.4021
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CO_1213878797362961452383452
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[
true,
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true
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Ta12
|
Ta
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A
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6278/MD_8187928883878227384086278.json
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{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
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PO_4713927639579612675212829
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| 2025-04-16T16:09:52
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/5067/MD_1007992034531344074275067.json
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PO_4708821956472544608035909
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| 2025-04-16T20:11:54
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1763796270522608482795296
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A
|
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data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_4695716731746743206936622
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| 2025-04-16T21:43:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.283964
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| 0
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CO_8089569759164475591336669
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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PO_4698209595179468400957363
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| 2025-04-16T17:21:42
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.795467
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[
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0,
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0.009905107972458535,
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| 0
| null |
CO_3342605802581225628121535
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4697339386012446195306267
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| 2025-04-16T17:48:31
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.569307
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[
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0,
0
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0.0037361595983150643,
0.010880983746539704
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1016839595941863982214430
|
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[
[
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[
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true,
true
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Ta
|
Ta
|
A
|
[
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] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4694090334691473695572739
|
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| 2025-04-16T16:10:41
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -92.483222
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[
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[
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[
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] | null | null | null | null | null | null | 0.081218
| 0.047044
| null |
CO_1199186588749425206504713
|
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|
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[
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[
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[
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[
2.54653674,
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3.61179294
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] |
[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4699089574245756309096191
|
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| 2025-04-16T18:07:48
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.771988
|
[
[
0,
0,
0
]
] |
[
[
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],
[
0.022685457413474913,
0.01653506938377019,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4104247681290564327182777
|
4104247681290564327182777218764020581858992093295203664120705204997847377861293796095350957185170199489105647255401770865546974574351157395972587963044027
|
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|
[
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[
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] |
[
[
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0
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4711070960153758358608194
|
4711070960153758358608194997174263417425332475746266946800327527426154368964411006932640050833847474238691558825366178209270636448296184487289549396449717
| 2025-04-16T21:37:17
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.763548
|
[
[
0,
0,
0
]
] |
[
[
0.03795661540711054,
0.006505620669204252,
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0.006505620669204252,
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],
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-0.021732786428110495,
-0.014457599386561437,
0.03658976680155691
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3369696097357452640252734
|
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|
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0
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[
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1.65708335526
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[
[
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0
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[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4710569617750552085934153
|
4710569617750552085934153479793021187300320901538001712505076330708579504880330362402993235708565770481312705554281170020181974488221352837257837625350637
| 2025-04-16T21:21:56
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.574819
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
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[
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],
[
-0.0035341122610872125,
-0.009559530379591659,
0.051031610397160046
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1212362345256561346931063
|
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|
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|
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0.0409283576724,
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3.46787963236
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[
[
0,
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0
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[
1.70747593,
1.55462257,
1.67782554
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4714400954479397089534803
|
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| 2025-04-16T17:48:35
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.572843
|
[
[
0,
0,
0
]
] |
[
[
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0.005782789493810521,
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[
0.005782789493810521,
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0.004099264990350941
],
[
-0.006756792840094919,
0.004099264990350941,
-0.02442464327088825
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5668787106822066857837972
|
5668787106822066857837972074048774101485561315100678601525313309122137706617023797196209144986369683731106289940687745228069856507332493799301717952359127
|
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|
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2.09431861725
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[
2.13631980125,
2.06917302465,
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]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4717753426857564272453706
|
4717753426857564272453706183639749653121298259519027655999057810841961927278620897487846811042117616463436020471690742861494159461462902454957143884014982
| 2025-04-16T17:50:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.698289
|
[
[
0,
0,
0
]
] |
[
[
0.038533653692394546,
0.005481220744347847,
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0.005481220744347847,
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0.02938106272984063
],
[
0.0009615132938556138,
0.02938106272984063,
0.004257246012361115
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8362050354703225806334532
|
8362050354703225806334532234193212072387150103570805676429574520324555756915261128901908767182534649149049361823450154975232733625939987166018016589865274
|
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|
[
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0
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0.0475145922934,
3.01655245368,
0
],
[
1.8671556496,
1.68340594929,
1.67730856646
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1022284359984624308711060
|
10222843599846243087110600240664846498108844971585997094736607055233177235050491847484953733072476674240665448077889018936910459954915870888364811779401096
| 2025-04-16T17:20:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -137.020881
|
[
[
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0.57943431
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[
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0.07558937,
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0.28646242
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[
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0.08122415,
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[
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0.18676588,
0.31918987
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[
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0.01031319
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[
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[
0.06608588,
0.06578494,
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[
0.15238992,
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0.22824692
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[
0.13343036,
0.12108414,
0.21926856
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[
0.16877723,
0.13113877,
-0.45011779
],
[
-0.17671365,
-0.05384068,
0.4276109
]
] |
[] | null | null | null | null | null | null | 0.847067
| 0.424962
| null |
CO_5336841553020792162194176
|
5336841553020792162194176591636361162618331542868059310845407674646576817076211549385344106137789529962457716239751306344874929552113394117596019985976727
|
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|
[
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0,
0
],
[
0,
4.6944471537,
0
],
[
0,
0,
3.31947602214
]
] |
[
[
0.11799436,
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0.02819287
],
[
2.3397192,
2.28824539,
0.05868215
],
[
2.33315855,
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1.68311137
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[
0.08083038,
2.29204619,
1.80560969
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[
4.72218364,
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0.00080725
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[
7.05863416,
2.40234431,
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[
7.07299877,
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[
4.69359866,
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1.69655825
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[
9.3734117,
0.08433055,
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[
11.61743798,
2.36663691,
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[
11.59956105,
0.02471039,
1.62761364
],
[
9.40718928,
2.42043514,
1.56649198
]
] |
[
true,
true,
true
] |
Ta12
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_110"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1022417104965680361134058
|
10224171049656803611340580051594494327991614374075752896791333375513568222262871647031806491045917923217479074736751329672963873654879536571164533062392687
| 2025-04-17T18:26:41
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.716876
|
[
[
0,
0,
0
]
] |
[
[
0.005519854162859054,
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0.032336340929855205
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[
-0.02174528909468556,
0.015111815642366584,
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],
[
0.032336340929855205,
-0.029349021243662596,
0.015887002631016493
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1338123519282768594815499
|
13381235192827685948154991530833269906836136253910869165060031705978936989459026632422959992859174121609492027157851692604176639272053759742821970227945232
|
12223546813552627468095479792349611839486136856793523633802002337854217291200855140774674826697135739637280396536920777295671787449499268650973050752417715
|
[
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0
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[
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3.3718664819,
0
],
[
1.6869664489,
1.52732963755,
1.6936670782
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1064363657690325270501536
|
10643636576903252705015361723980924079789200009135845049327093480810982281155510733695109328783608825543785678477334757992770993826307830367098097207491316
| 2025-04-16T17:39:34
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.766248
|
[
[
0,
0,
0
]
] |
[
[
-0.016776503215076597,
0.013407759875620115,
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],
[
0.013407759875620115,
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],
[
-0.011135544170562848,
-0.03539689512611561,
-0.027715867666190143
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8460495303296927010352093
|
8460495303296927010352093570755939613034888708435321490942361129384217651362706337615399589186087215126946056864055676160287344468783300127516258493919521
|
8667296020444645740146748128410809810312124672808721290949806743577918855233050350599516283489074098170541134200019716029096523476580046455106313322551904
|
[
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0
],
[
0.0923112616569,
3.3506618549,
0
],
[
1.66184194608,
1.52227314429,
1.62147613619
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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PO_1065526420702169487855564
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| 2025-04-16T15:23:14
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DS_40zw467dnc6d_0
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VASP
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1064531004595395736741861
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| 2025-04-16T16:54:34
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DS_40zw467dnc6d_0
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VASP
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data/MD/9758/MD_6783397796329532213199758.json
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PO_1022921835166747940696590
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| 2025-04-16T17:14:08
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1065739289970461279315812
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| 2025-04-17T18:06:06
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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| 2025-04-16T20:22:40
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta12
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A
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| 1
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1064616165975539672427239
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| 2025-04-16T17:32:02
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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data/MD/3010/MD_5234734523757151295413010.json
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DS_40zw467dnc6d_0
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VASP
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0092/MD_3899010675055765347650092.json
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| 2025-04-16T20:09:39
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DS_40zw467dnc6d_0
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VASP
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0092/MD_3899010675055765347650092.json
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PO_1065117160127867683389636
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| 2025-04-16T17:54:49
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1209434909613293827081502
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_1065844049674740107600011
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| 2025-04-16T16:29:25
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_9179612356173411536331472
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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PO_1023455237384352747816379
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| 2025-04-16T18:47:29
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -1,363.903823
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DS_40zw467dnc6d_0
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data/MD/4823/MD_7046277910551426687104823.json
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PO_4753611194384931840892373
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| 2025-04-16T16:25:53
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DS_40zw467dnc6d_0
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VASP
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CO_2015444554994645699789625
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Ta12
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Ta
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A
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1
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] | 12
| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6278/MD_8187928883878227384086278.json
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|
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PO_4727587075078476556015715
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| 2025-04-17T18:26:41
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1167239827404686074322546
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Ta
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4736877738173932291265854
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -23.306323
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[
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| 0
| null |
CO_8590046740739055114070562
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Ta2
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Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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|
PO_4751263621638484116752350
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| 2025-04-16T16:08:33
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.786954
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[
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0,
0
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[
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0.017884074376087005
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_6122840119418999534403227
|
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[
[
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0
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4744040001944204942360171
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| 2025-04-16T18:34:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.704971
|
[
[
0,
0,
0
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[
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0.05229346681404411,
0.031533379263006214,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2107365141551801996274120
|
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|
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[
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[
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true
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4757942058449509098528973
|
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| 2025-04-16T15:41:31
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.792952
|
[
[
0,
0,
0
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[
[
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[
-0.004190193898000945,
0.0011405113932372911,
0.01487556219494451
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_7406652366544363991007905
|
7406652366544363991007905874477421843615226800171537946236540347728452978274704996057280516589136271757940542083668809452513178975666667575281111802996550
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0
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[
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[
[
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0
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
"Ta"
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4733423918769420873472456
|
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| 2025-04-16T21:44:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -69.858638
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[
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0
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[
0,
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Ta6
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A
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data/MD/7700/MD_1175318663105323897157700.json
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PO_1067013946942389271902883
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4771727310136964570714672
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| 2025-04-16T16:28:49
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1174972680062058176466905
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true
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Ta53
|
Ta
|
A
|
[
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[
1
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73,
73,
73,
73,
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73,
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| 1
| 3
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[
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6382/MD_9956398272747366291036382.json
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|
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|
PO_4768029326599949912283564
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.59062
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[
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CO_1629307910997381840693236
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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|
PO_4768449434859425568088904
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| 2025-04-16T17:03:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -619.742645
|
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data/MD/5545/MD_1269528509913707781945545.json
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PO_4769967543093695425133475
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/9758/MD_6783397796329532213199758.json
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PO_4790684706017464963897579
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| 2025-04-16T17:19:38
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1215684610215426175373412
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Ta2
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Ta
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A
|
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| 1
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4788929181196291012539391
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| 2025-04-16T16:07:38
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -11.760945
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CO_8008181107882722109131892
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
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[
1,
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
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PO_4788266733912063013743999
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| 2025-04-17T17:35:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
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data/MD/4823/MD_7046277910551426687104823.json
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PO_1067447870865598143500180
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| 2025-04-16T21:27:46
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta2
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4761836437503209976879929
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| 2025-04-16T17:36:02
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta53
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Ta
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A
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6382/MD_9956398272747366291036382.json
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PO_4762450466688131225961343
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| 2025-04-16T21:13:40
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8145350481108191421221296
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Ta
|
Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4775412881353224836495345
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| 2025-04-16T18:53:17
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.764844
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CO_1015257432356688149650231
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Ta
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Ta
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4775913640934845023667438
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4775913640934845023667438292347631575123717154459194235289675499530845979208507893063376295301407321198891583048200079073711118577547478583604023815467926
| 2025-04-16T16:56:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.549592
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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-0.008486894511810117,
0.03013426648670428
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_2315093375467524995697521
|
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|
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[
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] |
[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4782216845026596853788096
|
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| 2025-04-17T17:45:49
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.775143
|
[
[
0,
0,
0
]
] |
[
[
0.03546726448398879,
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[
-0.012742259133600152,
-0.015300456792207751,
0.0516887224260116
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9872688646780921718440318
|
9872688646780921718440318250468051031282740474982872112042988550124706445718545437152989866096531910336126636843218271738800523920492836841638291932822703
|
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4778903792818376458507699
|
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| 2025-04-16T20:26:39
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -22.973354
|
[
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0.10680078,
-0.04450856,
-0.00168118
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[
-0.10680078,
0.04450856,
0.00168118
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[
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[
0.004471348256480077,
0.022909298758619284,
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],
[
0.00464672643036487,
-0.009728241261075387,
-0.04953544981235616
]
] | null | null | null | null | null | null | 0.115716
| 0.115716
| null |
CO_6925735232963350181516749
|
6925735232963350181516749952298633761561355679546364436980661868432721211539213762093968187436967016440946409961122686066465854905745267216301567871672014
|
4706789403012231946194396627279903809192963234540544777214613541700154344993116412796613641765985676937799309067704074766071019220314499123739374197939247
|
[
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0.0461998219212
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[
0.0244929302567,
0.0497784018314,
4.84205764149
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[
[
0,
0,
0
],
[
-0.00254791,
1.74345523,
2.43896279
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1025343852975644722458993
|
10253438529756447224589934326881441354191142709153617876311532642658866796332400308553711451023025947308185601433004831863302094691073459131750904647215035
| 2025-04-16T16:56:41
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.795088
|
[
[
0,
0,
0
]
] |
[
[
0.04533185809051175,
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[
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0.043576247564481044,
0.0027868314092424464
],
[
-0.002247026796709353,
0.0027868314092424464,
0.040336696048980714
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7871345338183752363325399
|
7871345338183752363325399186962675304370661164771996185245438189960633100451907180364245315040521818208583410361975420079315191476756013857066920395966472
|
1374546212867175202612704573620917304294876700081169081717356696818539701458330719013296905018457977871951777623739330513578005196991776025121406471831634
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[
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3.36312867064,
0
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[
1.64901943836,
1.69337992582,
1.67495113652
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1025556035024676368371608
|
10255560350246763683716083043245722735145693689253713655693953731669581930560983318878110288604279405614837430923592659676920916606060906321815556554060047
| 2025-04-16T18:34:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.766811
|
[
[
0,
0,
0
]
] |
[
[
0.034395021712679844,
-0.001158492638019546,
0.007043187463551165
],
[
-0.001158492638019546,
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0.03204422380373732
],
[
0.007043187463551165,
0.03204422380373732,
0.04807623359997467
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1147710724831508547115404
|
11477107248315085471154043377495643264530101665203664203855160547786165215300547700961309677269669246874699370132575246407780109501869433556216968411194638
|
2377712678457701224919005439642355568007644833303114235597700955673243847815386829048413517581057277806703070353351904117918782440890858725038228124990389
|
[
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3.34314043087,
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0
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[
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3.32998139346,
0
],
[
1.69350605662,
1.80465117688,
1.70659282844
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1071671745144964813181985
|
10716717451449648131819855468405845129241367724514647697550886022352704269792496075297370961640765147410696891937842983286576061971342496574038147696442763
| 2025-04-16T15:18:29
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.74195
|
[
[
0,
0,
0
]
] |
[
[
0.06460627526082757,
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[
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0.0836285505111704,
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],
[
-0.004765248950009385,
-0.0065962937062162275,
0.040121508512519166
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7054750220445979595328104
|
705475022044597959532810411553830374884400455804221961951710958111549386136044491548546933653143981033210347486732202242277947643130724304052368035982995
|
12693849869223122344350702437033993039438529756857451912878538807186728803199482747579041275445987271232776415297965838686090882181925350664105830319046719
|
[
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[
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0
],
[
1.65400720418,
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1.59833329063
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4521499993450358255875392
|
4521499993450358255875392429773739095038147878563747601225602873894552707329172554030362787370701426875023144329678897652915159769130509642299481878800089
| 2025-04-16T16:26:20
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -90.451819
|
[
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0
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[
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0
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[
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[
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0.00247783,
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],
[
0.04848421,
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0.347272
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] |
[
[
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[
0.05660269886142942,
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[
-0.015460181904093375,
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]
] | null | null | null | null | null | null | 0.350873
| 0.224029
| null |
CO_3371046310191968459283269
|
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[
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[
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4.9767074505
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] |
[
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[
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[
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[
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1.23221069
],
[
2.44369846,
0.30880518,
3.72056442
]
] |
[
true,
true,
true
] |
Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
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PO_4508929971634042793345854
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| 2025-04-16T15:42:57
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1363414600941157161907600
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4499876439811243593369566
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| 2025-04-16T20:59:49
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1052092523892618921158491
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4519653372836547377099277
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| 2025-04-16T16:25:16
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_9919347018952170398075218
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4953239523573942185265706
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| 2025-04-16T21:30:02
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8229248748268734377320828
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A
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data/MD/9758/MD_6783397796329532213199758.json
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PO_1069421981525670881899175
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| 2025-04-16T16:09:58
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_7057537111410377490559656
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Ta12
|
Ta
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A
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1
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73,
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73,
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/9735/MD_4659839076329245619199735.json
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PO_4517556126071505627204875
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| 2025-04-16T18:31:36
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -11.802208
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CO_5046066330354239561848196
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Ta
|
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A
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_4520940958957450276617578
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| 2025-04-17T18:16:17
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -620.195415
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|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1068193068639312486501362
|
10681930686393124865013622995078542935152779213191676717853769784552295731535253529933042166321422374008940166632903685923302890631903191612617123174179088
| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.782011
|
[
[
0,
0,
0
]
] |
[
[
-0.011373353382794625,
0.008212238931215884,
-0.012228155264313333
],
[
0.008212238931215884,
0.029062665255179445,
0.017402411955117856
],
[
-0.012228155264313333,
0.017402411955117856,
0.01174134343603233
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7972859574018050441275086
|
7972859574018050441275086212898533291170136656357719911713204111048547996552264946258813620025425895390451755110424734764554327968754653072044710711131405
|
10347739258079741358436697620292993900462657612358885508921917197417131652030380384385574953865478509114565952805354768915292691190360116732145943434975228
|
[
[
3.20014246832,
0,
0
],
[
0.0762395891845,
3.44919021144,
0
],
[
1.57792595428,
1.79165752371,
1.67550240689
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_1069542611116493079592785
|
10695426111164930795927854898132182906205904712823440048834422982727725355742999675008503666130961065256952859285427923526363901164714225406736136050622493
| 2025-04-16T18:16:44
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.329817
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04721817512378422,
0.04756982395116475,
0.04061466583359848
],
[
0.04756982395116475,
0.007006578728134522,
-0.014946367653293328
],
[
0.04061466583359848,
-0.014946367653293328,
-0.008629304741124175
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6379981324237374002734597
|
637998132423737400273459740756206455324767309236814324174629386965646822109920187149705287191692961967136713365501090091367072592191332938321273967594338
|
11871170823309714145144737946665877673655907852490913288050495801522313597149236740535938171132017343819352510858643234300164587801401771941181489041672390
|
[
[
3.06062844383,
0.113173592443,
0.148087873166
],
[
0.273300395977,
3.5664502426,
-0.0808742322296
],
[
0.257234517723,
0.0379380628109,
3.38540367925
]
] |
[
[
0,
0,
0
],
[
1.79558168,
1.85878095,
1.72630866
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
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