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DS_r6c6gt2s98xm_0
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VASP
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DS_r6c6gt2s98xm_0
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data/MD/5437/MD_1205415552139760354955437.json
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| 2025-04-16T16:56:48
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5570254792581338569740240
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PO_1002097702001175570290329
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| 2025-04-16T15:42:59
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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Ta54
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A
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1
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[
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
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PO_1002168604007797511547856
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| 2025-04-16T15:43:58
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -634.361035
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6957376374890466240781814
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Ta54
|
Ta
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A
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
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PO_4923200186464703961530754
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| 2025-04-16T18:27:25
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -23.1293
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8698394629017795896274980
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Ta2
|
Ta
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A
|
[
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[
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[
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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/5437/MD_1205415552139760354955437.json
| null | null | null |
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PO_1002674450637377960675155
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| 2025-04-16T20:04:36
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -1,503.111223
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3859573331680982837081617
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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DS_r6c6gt2s98xm_0
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VASP
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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CO_6417221742107186563172351
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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Ta128
|
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data/MD/5437/MD_1205415552139760354955437.json
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PO_1003523134405387902917942
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| 2025-04-16T15:45:03
|
DS_r6c6gt2s98xm_0
| 1
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VASP
|
DFT-PBE
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3168941791907758780389166
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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| 2025-04-16T17:55:53
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DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -2,725.347374
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3825801708641758484622974
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data/MD/5437/MD_1205415552139760354955437.json
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| 2025-04-16T21:21:56
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
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DFT-PBE
| -11.497115
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1092278205911019998382502
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DS_r6c6gt2s98xm_0
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VASP
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| 2025-04-16T18:38:16
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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| 2025-04-16T16:05:10
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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[] |
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CO_8514427588121816606025203
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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PO_4962291123502682947283174
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| 2025-04-17T17:56:16
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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CO_5600576931457939081352061
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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CO_1326616727457981900639065
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Ta54
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PO_4958114934150811585319278
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| 2025-04-16T16:43:28
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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[] |
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CO_9760610219081334815596185
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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CO_8164018476637432783302002
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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CO_3048476301043131860532928
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| 2025-04-16T15:43:51
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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[] |
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CO_3779322440437398387884148
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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| 2025-04-16T17:10:53
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
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Ta4
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A
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[
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data/MD/5437/MD_1205415552139760354955437.json
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PO_4983320295353778025682063
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| 2025-04-16T16:00:44
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DS_r6c6gt2s98xm_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7656966372001695840219960
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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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| 3
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[
1,
1,
1
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[
"defpath_trigo"
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
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PO_4973695707653669162801896
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| 2025-04-16T21:28:46
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -634.286362
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7503723041033400007362716
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Ta54
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Ta
|
A
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[
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1
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73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
"bcc.nvt"
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
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PO_4974349336404523875729123
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| 2025-04-16T18:38:16
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -684.21173
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2392515116387681410421055
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[
true,
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true
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Ta63
|
Ta
|
A
|
[
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[
1
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73,
73,
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73,
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73,
73,
73
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"surface"
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
|
PO_4984381983623643902663386
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| 2025-04-16T16:30:05
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -18.219847
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1892979915283190415888411
|
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
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[
"shockwave_100"
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data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
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PO_1009040060158800281747415
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| 2025-04-16T16:33:01
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -276.063061
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1071717078397974367633398
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[
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true
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Ta24
|
Ta
|
A
|
[
"Ta"
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[
1
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[
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_112"
] | null |
data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
|
PO_1009329356532143166218290
|
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| 2025-04-16T16:56:02
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -604.137119
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2278549450215175562945357
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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VASP
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DS_r6c6gt2s98xm_0
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DS_r6c6gt2s98xm_0
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VASP
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DS_r6c6gt2s98xm_0
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VASP
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DFT-PBE
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[] |
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CO_3849634372907513308893374
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73,
73,
73
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc.nvt"
] | null |
data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
|
PO_1007992202301503240257508
|
10079922023015032402575087446460071680320043866319795689073281790462522993620672521768813441103251371354698631268313063152578527489347449052757652566938343
| 2025-04-16T18:22:53
|
DS_r6c6gt2s98xm_0
| 1
|
VASP
|
DFT-PBE
| -23.375123
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1268145751202693794954999
|
1268145751202693794954999170280800797182118029544523534310283194762852302452685964912602395310188273435309315150103905913205889121273792633686567489725004
|
1268145751202693794954999170280800797182118029544523534310283194762852302452685964912602395310188273435309315150103905913205889121273792633686567489725004
|
[
[
3.115796763,
0,
0
],
[
0,
3.115796763,
0
],
[
0,
0,
3.770114083
]
] |
[
[
0,
0,
0
],
[
1.5579,
1.5579,
1.88506
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"defpath_tetra"
] | null |
data/MD/5437/MD_1205415552139760354955437.json
| null | null | null |
{"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29
Cite this dataset
Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r6c6gt2s98xm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ta PINN 2021
Description
A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations.
Dataset authors
Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin
Publication
https://doi.org/10.1016/j.commatsci.2021.111180
Original data link
https://doi.org/10.1016/j.commatsci.2021.111180
License
GPL-2.0
Number of unique molecular configurations
3191
Number of atoms
135706
Elements included
Ta
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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