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DS_40zw467dnc6d_0
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VASP
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PO_1015300397821993076489784
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| 2025-04-16T19:56:42
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DS_40zw467dnc6d_0
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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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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3010/MD_5234734523757151295413010.json
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PO_1053205771400774646781250
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
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Ta
|
Ta
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A
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| 1
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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"}
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PO_1053532028037706787489070
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| 2025-04-16T18:27:12
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta2
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1053797036208353353874752
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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PO_1053747824220643282478213
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| 2025-04-16T16:03:49
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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PO_1053312542739686377860779
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| 2025-04-16T18:26:37
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_7007672426971247803823252
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Ta53
|
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
|
data/MD/6382/MD_9956398272747366291036382.json
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PO_1052981937603310487275217
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| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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CO_6450668614651648728902319
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Ta2
|
Ta
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A
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1
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73,
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| 1
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/7781/MD_9319549970378023349687781.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_4553754864771017118962059
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| 2025-04-16T21:56:50
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -1,419.272261
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6773/MD_1290395150739458104346773.json
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PO_4545428544693084892927233
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| 2025-04-16T21:43:25
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_7877372207373766048430154
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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_4539276757501234928141736
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| 2025-04-16T16:31:33
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.620235
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[
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CO_1917861556399253688609987
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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
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data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_4532731424204181019177167
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| 2025-04-16T18:42:23
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.769218
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CO_1155015506735036957915598
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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
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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_4538613324161619814786345
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| 2025-04-16T18:57:04
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.503524
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[
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| 0
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CO_5336301503542346414682666
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[
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[
true,
true,
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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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[
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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_4548828030601316828806514
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| 2025-04-16T16:26:45
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.794243
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[
[
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0
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0.0031690629822499206,
0.0026790779894518314
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| 0
| null |
CO_1249158098607844829133341
|
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|
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
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[
1
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[
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/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_4542225132815567838883152
|
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| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.747868
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[
[
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0
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[
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[
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-0.10548649606773088
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1172027177862609846848367
|
11720271778626098468483670771129397654447064216849426115986585501580829430209132071573048376917243075760353565302957843134677674889681236652113835405036815
|
13225034332418912300971936708357671474687365571799840857189804656777232492828262771051470641993898612378178664497517857150131025555593000907360297064008655
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[
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
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_1054083720868363453625517
|
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| 2025-04-16T16:48:31
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -585.179254
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[
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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PO_1055701154926775332087459
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| 2025-04-17T17:56:16
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta2
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Ta
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A
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[
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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_1055001862459826304687641
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| 2025-04-16T21:22:14
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_8087683714993673724003342
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Ta
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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
| 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_1054942833836193716434065
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| 2025-04-16T16:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.80159
|
[
[
0,
0,
0
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[
[
0.0041063786068183,
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0.011481256492689391,
0.0046460036948260015,
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| 0
| null |
CO_2503748539994319962134913
|
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|
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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_1017040563567858936357234
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| 2025-04-16T21:37:17
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.751123
|
[
[
0,
0,
0
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] |
[
[
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],
[
-0.032266387830672205,
-0.024008226659052775,
-0.007644534036360273
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_6016026896578774439439466
|
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|
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[
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[
true,
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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_1055385706863960860655881
|
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| 2025-04-16T16:45:20
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.778197
|
[
[
0,
0,
0
]
] |
[
[
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[
0.007395473580230556,
0.03267712833924544,
-0.00004265451081535725
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5599124904261506280207845
|
5599124904261506280207845558990188241928263037582607462489101563032039338906403831019261746614967194975365905001411314170493760522482651501165390512448140
|
2858942552461655620930915059520710628783929284473960984239098422953344418815304709917884052433692641204720965422017992374193854089948479897198723088805016
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0
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[
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1.65245050908
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] |
[
[
0,
0,
0
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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"
] | 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_4595659454036071726996396
|
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| 2025-04-16T16:29:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.545637
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[
[
0,
0,
0
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[
0,
0,
0
]
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[
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[
-0.007530001270378401,
0.01835170377489822,
0.0421655617570205
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1075110179675846044956148
|
10751101796758460449561481031722360222598678962873208757601733399017667277483625254566967534940257829599140616966836279861124974347434813282949842837372096
|
5145315610582939119239336177930007877831501057157719311291115622096638197351146729641570877426353528862616536584569566352057205058294364102323560334845857
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[
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[
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[
[
0,
0,
0
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[
1.57934279,
1.76315895,
1.70522284
]
] |
[
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_4597403026664660458879784
|
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| 2025-04-16T18:54:58
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -17.862087
|
[
[
0.29679039,
0.1478619,
-0.03086035
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[
-0.29679039,
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0.03086035
]
] |
[
[
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[
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0.0029306290199550035
],
[
0.001826828173618988,
0.0029306290199550035,
0.0005457374852733207
]
] | null | null | null | null | null | null | 0.333017
| 0.333017
| null |
CO_6382226860342775928345385
|
6382226860342775928345385706394418060820101417963338814605979159405481310796236345954383708724364873025494471329930143744492570836498285450545933206752413
|
10834487970044502952265774017887211188902857451824016394239184562040155117819576139367447895318079539031650353375895571708635054310440370586331958052432540
|
[
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[
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3.0653754451
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[
3.095607137,
3.00790473649,
0.0454350749402
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] |
[
[
0,
0,
0
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[
1.53713126,
1.53827093,
1.52762791
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"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_4582375290688303336570450
|
4582375290688303336570450845185317126148936665296652009322936256039367747229351927834620035455491191285842526054489631748386616442052550298713949653674107
| 2025-04-16T16:55:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -22.913047
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
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],
[
0.049118751408855986,
-0.03073369021911655,
-0.2734876121032084
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4095154938221737543542785
|
4095154938221737543542785665875828928176056119343586495424828928306512680623709511025531207219601879982415559912586540837113845087065734192799797861534993
|
6348189089034358236269504303305615353592230854471402577646138252033261652343437944889795121103514393883493910287757551119579850558363090799822035517379255
|
[
[
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[
0.230235196381,
3.15937580784,
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[
0.0465230610493,
0.135676376584,
3.05918680206
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] |
[
[
0,
0,
0
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[
1.74312817,
1.52012861,
1.50302161
]
] |
[
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_4575453897908572386295399
|
4575453897908572386295399976817168946369955994912051880256516619713891487203540537444693870706718960799574128418946612747016403855458868163598012512709210
| 2025-04-16T20:56:38
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.75256
|
[
[
0,
0,
0
]
] |
[
[
0.007915430012745922,
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],
[
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0.005058618647145366
],
[
-0.03503551930623102,
0.005058618647145366,
-0.032566404198273904
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1180264063912249996833574
|
11802640639122499968335749883347149003556962947720644604809443827855101303715327924272430549320813079273886453830122564891404577553770180217628927714988722
|
7776477994909603768401729872576905854696527100637808750828662853110121090280710770021973187765426878282436114811850691955254722574130091735204727127529455
|
[
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[
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0
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[
1.49457700312,
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1.62235189199
]
] |
[
[
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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|
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PO_1016696840964166831139765
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| 2025-04-16T15:41:31
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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CO_1010300593041724903379436
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Ta2
|
Ta
|
A
|
[
"Ta"
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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/7394/MD_1272092976825036059217394.json
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PO_4566064245117323326834222
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| 2025-04-16T18:43:29
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.753783
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[
[
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0,
0
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[
-0.03885039499507912,
0.00574311774404718,
0.015478471136102146
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_7927856685558821489949478
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
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[
1,
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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_4581936830436058874914813
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| 2025-04-16T15:44:34
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.522819
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[
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0,
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0
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[
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0,
0
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-0.00721921964770999,
0.020558343657227075,
0.04958429874613069
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| 0
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CO_2205983552458092276948987
|
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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
] |
[
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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_4581272760017655186883694
|
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| 2025-04-16T16:50:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.776813
|
[
[
0,
0,
0
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[
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[
-0.02441554140917763,
0.004634975509938297,
0.0483110149250294
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1049125105023254661263147
|
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|
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[
[
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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"
] | 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_1017599130113611039681699
|
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| 2025-04-17T18:48:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.547398
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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0.007250903052254557,
-0.028621633560646252,
-0.05665087713912845
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1151406443242659830014461
|
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|
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|
[
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[
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[
[
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[
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1.63938779
]
] |
[
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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|
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|
PO_1056375844948772251738231
|
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| 2025-04-16T18:22:48
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.808895
|
[
[
0,
0,
0
]
] |
[
[
0.0007592942090216051,
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[
0.009671841505368142,
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],
[
-0.009671841374302699,
-0.00041236004908759815,
-0.0010787643494241314
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9168605848755235629397088
|
9168605848755235629397088749569132633379271979690961383849637603496753457222623899489908756323264572006943474677996282592348786369533085051690924931021932
|
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|
[
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0
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[
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1.65973956438
]
] |
[
[
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_1055508527770313245012549
|
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| 2025-04-16T18:07:53
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.729132
|
[
[
0,
0,
0
]
] |
[
[
0.03020400634472519,
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],
[
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0.008085332529419934,
-0.011599531118308712
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6930383705123934080029294
|
6930383705123934080029294414501800858506326322924254778079868226972282977377469411948103772277560560585437923746084250924237659452266564302025083268721582
|
9511111219557717970968612001998590311723800369280404078833146662235928893616598837285353933689767235063158794192685125913750535213479331657304937573557174
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[
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1.55345336553
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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
] |
[
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] | 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"}
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PO_1056135169219515294702978
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| 2025-04-16T17:54:49
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -1,414.311251
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Ta128
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data/MD/3168/MD_6686363060092726708743168.json
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PO_1056207933702598812197130
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| 2025-04-16T22:04:30
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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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_1056261205563150718638080
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| 2025-04-16T15:09:29
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_5482712722153600240493754
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true,
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
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73,
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73
] | 12
| 1
| 3
|
[
1,
1,
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
| null |
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|
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PO_1056862747501603210913380
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| 2025-04-16T19:01:13
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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| 0.314114
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CO_7787487173893480175096970
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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/2770/MD_9785073725370572482662770.json
| null |
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|
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|
PO_1057129722366060540278863
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| 2025-04-16T16:06:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.761834
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[
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0,
0
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| 0
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CO_6713176287451678399447773
|
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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"}
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PO_1057064958687332677856172
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| 2025-04-16T17:55:11
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.505494
|
[
[
0,
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0
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[
0,
0,
0
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[
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]
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| 0
| null |
CO_2554005006624059201543293
|
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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_1017953515324759592481620
|
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| 2025-04-16T16:28:19
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -141.131895
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[
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CO_1013444440023283525283896
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1057875864029991704221213
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| 2025-04-16T17:59:53
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DS_40zw467dnc6d_0
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VASP
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Ta53
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A
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[
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data/MD/3010/MD_5234734523757151295413010.json
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PO_1057735903678920575470949
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| 2025-04-16T20:28:34
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta8
|
Ta
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A
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data/MD/3149/MD_3143961682395066258923149.json
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PO_1057709291562988419153871
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| 2025-04-16T19:05:56
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.785151
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CO_1023387666900868574129740
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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
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data/MD/0237/MD_7940789923608474251760237.json
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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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DS_40zw467dnc6d_0
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/7688/MD_8258602148266601192497688.json
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DS_40zw467dnc6d_0
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PO_4613338870858797063824395
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DS_40zw467dnc6d_0
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DFT-PBE
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DS_40zw467dnc6d_0
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| 0
| null |
CO_6693381811316430102203006
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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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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_4594262013204984830835206
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| 2025-04-16T16:26:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.78433
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[
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CO_2933426922325803395039229
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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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[
"slice_sample"
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data/MD/2920/MD_2876058403211599652222920.json
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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_4593826439171239070975752
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| 2025-04-16T16:25:12
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -70.14013
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CO_1179849609202591593828420
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[
true,
true,
true
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Ta6
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"C15"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7700/MD_1175318663105323897157700.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_4602775005740377872060140
|
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| 2025-04-16T16:23:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.531921
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[
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0
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0
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] | null | null | null | null | null | null | 0
| 0
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CO_1309392236344372918000768
|
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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_4608589325623569451693071
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| 2025-04-16T16:54:00
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -94.221673
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[
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[
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] | null | null | null | null | null | null | 0.076251
| 0.044541
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CO_1229187062709297675348398
|
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[
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[
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],
[
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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_4612509928662913161003164
|
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| 2025-04-16T17:06:11
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.736804
|
[
[
0,
0,
0
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] |
[
[
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[
0.02140385356071364,
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0.052393225435030624
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6327200241893125788377766
|
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|
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[
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] |
[
[
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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"
] | 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_4609971998141335406887894
|
4609971998141335406887894740381233457286589468432890578476378956351238555658689215535292097712496952888033193286206216030501611262410837288135189596854338
| 2025-04-16T16:49:41
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -1,598.436138
|
[
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/3168/MD_6686363060092726708743168.json
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PO_4618341236107043706501887
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| 2025-04-16T18:36:58
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1139817325330804041489435
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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_4620945522948671439939689
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| 2025-04-16T19:05:49
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -23.574191
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[
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0.011342806787997605,
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| 0
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CO_1110749953892393957430197
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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_4625334533709619781461488
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| 2025-04-17T17:35:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.77613
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[
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0
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0.02562078817472322,
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] | null | null | null | null | null | null | 0
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CO_1300254936287871911943716
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 1
| 3
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[
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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|
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PO_1058260459069294098624348
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| 2025-04-16T21:14:40
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.746798
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[
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0,
0
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| 0
| null |
CO_1197911436025992636232019
|
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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_1058337762415600643689196
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| 2025-04-16T19:02:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -140.089801
|
[
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[
0.46953121,
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]
] |
[] | null | null | null | null | null | null | 3.036112
| 1.279141
| null |
CO_1298491520751445737992538
|
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0
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[
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[
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[
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[
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[
9.35569165,
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1.67630335
]
] |
[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6278/MD_8187928883878227384086278.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_1058526597241591700729676
|
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| 2025-04-16T18:41:25
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.783132
|
[
[
0,
0,
0
]
] |
[
[
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[
0.0010696800700681543,
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0.015205278521548894
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1250181847397100323035123
|
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[
[
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_1018703725785069172513673
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| 2025-04-16T20:09:34
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.745969
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[
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CO_1253848471664807470600107
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Ta
|
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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[
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/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"}
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PO_1018709371403798496124246
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| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.255781
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[
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0
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| 0
| null |
CO_3595466419786118962519641
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true
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Ta2
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Ta
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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
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data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_1018883824816984177293549
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| 2025-04-16T21:21:36
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.026203
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[
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0.07974814
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0.02097766778870948,
0.004096175680514983,
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] | null | null | null | null | null | null | 0.576577
| 0.576577
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CO_5273880152569667275488663
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
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[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
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|
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PO_1018831541551314257438032
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| 2025-04-16T20:47:06
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -138.180311
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[
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[
-0.3410279,
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0.00306641
]
] |
[] | null | null | null | null | null | null | 0.689631
| 0.447155
| null |
CO_1275355440513146797114076
|
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0,
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0
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[
0,
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[
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[
18.20357771,
1.92414242,
1.76240012
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[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_100"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/9735/MD_4659839076329245619199735.json
| null |
{"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"}
|
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PO_1018884908819306030586589
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| 2025-04-16T20:52:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -94.22701
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[
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0
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0
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0.01054611883026212
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CO_2022956061852669241145506
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0.00155475090626,
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[
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[
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[
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[
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[
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[
2.68065667,
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3.97449056
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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_1058830068089288473387353
|
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| 2025-04-16T16:45:12
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.767957
|
[
[
0,
0,
0
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] |
[
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0.028248344297626977
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5421100367129884629340264
|
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|
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[
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1.67092405212
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[
[
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0
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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"
] | 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_1059064228376921668710434
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10590642283769216687104347374790437891429010154492718597385299781655428535922884715187705881988276373114357087657088359094399682967272716712063144366161659
| 2025-04-16T21:31:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -10.694466
|
[
[
0,
0,
0
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[
[
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0.0005683015144392887,
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0.01166792227356453,
0.014160878679310505,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1335785709162618618125033
|
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2.70456733257
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
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|
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|
PO_1059455114365159023233047
|
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| 2025-04-16T21:52:07
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.806316
|
[
[
0,
0,
0
]
] |
[
[
-0.028351382219838323,
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],
[
0.006030868316593234,
0.008720867274321387,
-0.017217917919833476
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6184793579541093157728026
|
6184793579541093157728026676755647152801851909369725578546625624516173871155815909362224558003345015951812910515949776146572561599640295552684186668675825
|
11087302206569584518980397423483253628701021484161818422820613119807965730444639440936908609408898440351194715712293614449457362359982787407176320617558792
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1.66080679685
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[
[
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0
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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"
] | 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_1059779944733773187248829
|
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| 2025-04-16T21:09:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.776377
|
[
[
0,
0,
0
]
] |
[
[
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0.003003271248331747,
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0.032218449251994644,
0.014322507189355821,
-0.0024541840449735486
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1476537994738119375363826
|
1476537994738119375363826148963115935562609989679576923183263558322669683692196181534980928725540939309791075693110781079012377390421941363629170183950583
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0
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1.65841855696
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[
[
0,
0,
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_1059825875619180124186341
|
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| 2025-04-16T16:55:31
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.772024
|
[
[
0,
0,
0
]
] |
[
[
0.011770168703741967,
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],
[
0.004337952077047917,
-0.026090287155212662,
0.02205029975555375
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1160366213945712163919980
|
11603662139457121639199803459219133579250959304304003128095070813771509168564517146393274357169619988694673376596415818823083955419805208775515427889803008
|
2635910116472267415210167509146627690519236447336917068203204651096735201116050578712915375780984350935840453623089361850098410881511857990543976834500276
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0
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0
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[
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1.67392757233
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] |
[
[
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_1060037504947271262510185
|
10600375049472712625101855747279577573277369944665353634046483578446205194365480473008308520815732851220240671912962290755224766562267001764122591502626241
| 2025-04-17T17:35:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.546345
|
[
[
0,
0,
0
],
[
0,
0,
0
]
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[
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[
-0.019894648983261973,
-0.016065583522970002,
0.009439646424535101
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8426731047241467340796316
|
8426731047241467340796316901407293770775317046215628120732862221098002711520709603521916187227982048550935274958605618612969604719395501056378979240172580
|
6590626709113322727024178674096178287827234297356320563885299887833663205430359797469235458730104574687655365935009900730924103071712562874267680671820268
|
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[
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3.26424452923
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] |
[
[
0,
0,
0
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[
1.66624046,
1.59019265,
1.55085001
]
] |
[
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_1019152774178649909436085
|
10191527741786499094360853435823201560371638355394920679457713594192401471628900348392070517852408276107393999065366541968987026055377638280041431910591234
| 2025-04-16T19:57:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -138.160434
|
[
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0.19789995,
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[
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[
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0.34421381,
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],
[
-0.32233961,
-0.3430969,
0.18493898
]
] |
[] | null | null | null | null | null | null | 0.829392
| 0.462741
| null |
CO_8332804701389259718647557
|
8332804701389259718647557120814914900048047875274450360288331906805967319960043355822804148195138173961399965490750339264490213357749743918692458166895113
|
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|
[
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0,
0
],
[
0,
3.31947602214,
0
],
[
0,
0,
3.31947602214
]
] |
[
[
0.03951563,
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[
1.55244594,
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[
3.20648253,
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[
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[
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[
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[
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[
16.72761882,
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0.13452653
],
[
18.21428786,
1.92652686,
1.74768248
]
] |
[
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_100"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/9735/MD_4659839076329245619199735.json
| null |
{"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"}
|
{"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_1019296749460533089958060
|
1019296749460533089958060898676488469357988402305753269291673536302145205697435143425127453532881402805684295838925948189670907712088373188566890316469097
| 2025-04-16T20:56:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -538.290018
|
[
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0.2068987,
0.43691451,
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[
0.85710855,
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[
0.31930825,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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DS_40zw467dnc6d_0
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PO_1019384846093698414420103
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| 2025-04-16T20:09:21
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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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_1019476572699578978590165
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta12
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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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| 1
| 3
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[
1,
1,
1
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[
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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_4628807315814115540464137
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| 2025-04-16T16:54:28
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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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
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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_4628347123307716863871250
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| 2025-04-16T19:56:37
|
DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_9950033389413618816010319
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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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[
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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_4630603907483693139032358
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| 2025-04-16T17:11:09
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.773007
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[
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CO_7906464594005536427691156
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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
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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_4640198125592606121208034
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| 2025-04-16T21:28:46
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.705982
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[
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0
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| 0
| null |
CO_2745971607781769411864064
|
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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] | 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_4636340234988056835930658
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| 2025-04-16T16:22:12
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.733546
|
[
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0
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0.016875174290400925
]
] | null | null | null | null | null | null | 0
| 0
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CO_1006941880839477316733694
|
1006941880839477316733694592043565144590629334009058072450776423729206718063325564149594796488137304406692088405865098646125570408334968230197788359193851
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[
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[
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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_4635822726159321849223355
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| 2025-04-16T16:31:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -1,600.141268
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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_4643083721781958666991309
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4643083721781958666991309070124475663785893900554642958831018473935887719722611840051202563034088955852988915994902304723681220595242123364968439667295755
| 2025-04-16T17:44:43
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.604736
|
[
[
0,
0,
0
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[
[
0.07176990276689096,
0.007597489703665237,
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-0.015533563851126444,
0.061323059657780045
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_4981482303466046372720998
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[
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[
true,
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true
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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_4644746120348330364907882
|
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| 2025-04-16T16:01:29
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.685822
|
[
[
0,
0,
0
]
] |
[
[
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[
-0.06182151648809492,
-0.0001227116832487302,
-0.028307645562429415
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5774320335564193118491757
|
5774320335564193118491757107107548691205904592999512271810873480146729155808732049189174072336555162968396402532171819153047012497253036516514312337536041
|
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[
[
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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"
] | 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_4645439464702648997943537
|
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| 2025-04-16T18:47:34
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.735862
|
[
[
0,
0,
0
]
] |
[
[
0.001516367832647493,
0.0034304924305147613,
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0.0034304924305147613,
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0.03220465977978399
],
[
0.013801756399938133,
0.03220465977978399,
0.021541502467281762
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1198567231542846398900928
|
11985672315428463989009283391866444069992511449890109606133240848145856117460203840059980049755620162965569098528969396271444460309663560514859405651959625
|
5836018382553993907938483085765635534588035325434184673706552801205268179195133041796891175132239489314285784999955127080487787906624541592879315168869005
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[
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0
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[
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0
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[
1.71424046677,
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1.67995632163
]
] |
[
[
0,
0,
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_4649373170341850710243903
|
4649373170341850710243903385276530601413154911379188588220935629199578080753960514963703628324098824307429103297492579616150208478097616839552578849501010
| 2025-04-16T21:13:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.798795
|
[
[
0,
0,
0
]
] |
[
[
0.011806360213008843,
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[
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],
[
-0.008260506786954072,
-0.00339222698012237,
-0.020198530280522483
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5655564836891255627969563
|
5655564836891255627969563473545293195986082199143162928192120209165666283283784315473053333830031832411090198474397850969684055990956237719125182063938869
|
9323779791797991547625056939423181173584255165797296553003984559530686961181688796646711102763820706158591845875163184972230286661797810197419703275364194
|
[
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0
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[
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3.34501879341,
0
],
[
1.61790633726,
1.65685219723,
1.61224620088
]
] |
[
[
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_4647257110667404851120513
|
4647257110667404851120513790774154526548269288277411978290380582412495874529204180330704616165570829902523394617503703887084991898246070025909856275232226
| 2025-04-16T16:31:50
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.496738
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0.026047034888796172,
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[
0.026047034888796172,
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0.009114127256908773
],
[
0.024841004370752526,
0.009114127256908773,
-0.017432738574129927
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3923548131678273317708882
|
3923548131678273317708882928568064613704027932820278683824145230067752371403276685238454433515237276502123073841700991822062258033777054617299802520798074
|
9123733568838024003880612538402602633634690075926706936964230851272298394605924362879652585173149909642873935775741293715379480698260999106729802622919485
|
[
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[
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3.29566550289,
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[
0.115714893744,
0.0659196043233,
3.43085521851
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] |
[
[
0,
0,
0
],
[
1.73791993,
1.70619422,
1.75989937
]
] |
[
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_4652885960624603289424789
|
4652885960624603289424789368484553282229019785976167642011883621723664577693757213883576428958090764546651035025438052647779141971104513778966951585478410
| 2025-04-16T19:00:21
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.778406
|
[
[
0,
0,
0
]
] |
[
[
0.015987547089044624,
0.024058665336642096,
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],
[
0.024058665336642096,
0.0027040623947152016,
-0.00385910620572844
],
[
-0.025391742740358794,
-0.00385910620572844,
0.004352547003539536
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9196594919466334923073080
|
9196594919466334923073080129502835920160625464441090039631234091967043126746249506563571522169152681839174597871529678929600790437163740851872004798642697
|
9258756163568890083038068696300940940156293413627363877340240901491165048813297443238516721325715567925867545242570525999397560680623609619366123821202869
|
[
[
3.35584373794,
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0
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[
0.204017431724,
3.3153377178,
0
],
[
1.67126013303,
1.64901949054,
1.65981068191
]
] |
[
[
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_1020031082339420085136791
|
10200310823394200851367913220955752004386460606732901374979103744220797873695471703661674751074579406504755754289917533614266009971190908542214186382948083
| 2025-04-16T16:20:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.579983
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03105774713854652,
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],
[
-0.002351073178261394,
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-0.012344365055163517
],
[
-0.008246195480864,
-0.012344365055163517,
-0.04670212823522721
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1849542144763635772998928
|
1849542144763635772998928782157294751780350539909984240923666677324050200105351916402411691309011059518664667773111387808747205334208505858250678323590912
|
12423019494522813147673474591163486277322677183309902108694018478535522192901114283878127820540865165662383247761352481818184030249648502934162102509128752
|
[
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[
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3.22606335893,
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],
[
-0.131527819277,
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3.27393311352
]
] |
[
[
0,
0,
0
],
[
1.56926032,
1.59921757,
1.67197678
]
] |
[
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_1061595261931634236839798
|
1061595261931634236839798923222772729473168738402578482864813620253293676571113135468339955963394081913830066994384938142749379597101076655679102326928422
| 2025-04-16T15:42:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.795395
|
[
[
0,
0,
0
]
] |
[
[
-0.036106643467985554,
0.014577581570481307,
-0.012362641517082355
],
[
0.014577581570481307,
-0.03272320323447776,
0.006176973188568203
],
[
-0.012362641517082355,
0.006176973188568203,
-0.04106107023776375
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8974125697691106944499297
|
8974125697691106944499297008856006648159080718254808119985900066728007163885394797910776819541336023024276687532252548671559227300811694843976124314991089
|
7608796527966651596076165512219594477735611857685474335164708159265520094117131802218794048459218208516197962719091185970732719434537126569249290868892836
|
[
[
3.2876069572,
0,
0
],
[
0.0962810157631,
3.30835426744,
0
],
[
1.65065394107,
1.67651840426,
1.63575346374
]
] |
[
[
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_1060105960008950898914715
|
10601059600089508989147152399986394146257005626447406952976634327151924557146180341971318693000007033856401349333891932042861979903952871395130547047624331
| 2025-04-16T21:22:14
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -137.015139
|
[
[
-0.3310286,
-0.07155689,
0.15393174
],
[
-0.84702574,
-0.02229826,
-0.31961869
],
[
0.22363401,
-0.35313917,
0.27453337
],
[
0.59970465,
-0.13227546,
0.15818239
],
[
0.03471562,
0.5734025,
-0.35632545
],
[
0.04299516,
0.179023,
0.08935691
],
[
0.22200156,
-0.4192762,
0.14431577
],
[
-0.10791653,
-0.50424532,
-0.32018837
],
[
0.02019646,
-0.20618117,
0.29470511
],
[
0.45599104,
0.54730108,
0.04507105
],
[
0.00322867,
0.1553081,
-0.34115714
],
[
-0.31649629,
0.25393779,
0.17719332
]
] |
[] | null | null | null | null | null | null | 0.905597
| 0.52392
| null |
CO_7626170359405396117383289
|
7626170359405396117383289763745241425262187823314247057715479630961797705329715528277253654336959964113076631190189740560245471164345779445561836647659058
|
9841989925369283497117590977745313606064025158427716943669910068821755242154668345453478163970269083934667624085403642104116029058573235947700172770381673
|
[
[
26.6990054394,
0,
0
],
[
0,
2.87475063475,
0
],
[
0,
0,
4.6944471537
]
] |
[
[
0.20132973,
-0.18001826,
-0.05995958
],
[
5.4923532,
1.00986073,
0.04026949
],
[
2.70048918,
1.90371204,
-0.05814244
],
[
4.03026668,
0.04824003,
2.30805511
],
[
1.35283457,
0.86336444,
2.34251717
],
[
6.76608445,
1.98648072,
2.36552162
],
[
8.11503855,
0.10702999,
0.01794096
],
[
13.55581723,
0.94964551,
0.04865954
],
[
10.80268987,
1.94348279,
-0.00421872
],
[
12.17481885,
-0.07047531,
2.35738198
],
[
9.49385881,
0.97350568,
2.39752809
],
[
14.75565928,
1.96417314,
2.32779031
]
] |
[
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_112"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0749/MD_7993757361121601531280749.json
| null |
{"configuration_type": "surface_112", "hash": "7993757361121601531280749589477986331944235227642691071623083504298798636090840042477615102866524359536993131537252341830819933180157184343254148377328148", "id": "MD_7993757361121601531280749"}
|
{"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_1060508828346981931350139
|
10605088283469819313501393114374726426086368157005437476640396921089060100385045990342481033299829422377872970794629697435610149063652531623500220860097866
| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -12.666058
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7311735525161414,
0.12900592284665993,
0.7395198661678173
],
[
0.12900592284665993,
-2.129554067971115,
-0.4507357833803755
],
[
0.7395198661678173,
-0.4507357833803755,
-1.8249317745464608
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1794345968405562153462838
|
1794345968405562153462838914683371682890840819641191006475576121462529642974064402743593549239438140701556280780345673481170745036504934212826717149019311
|
8888727728631794703808112850082669975292583462267878421792944266577761539129457552188247775305820949656072045554746297182573533744319797217851008207266824
|
[
[
2.63694191865,
-0.392070210622,
0.379915604351
],
[
0.239380263634,
2.91320601333,
-0.138824882031
],
[
0.580319525547,
-0.330812343259,
2.93320900971
]
] |
[
[
0,
0,
0
],
[
1.72832086,
1.09516173,
1.58714987
]
] |
[
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_4677763846844763628778105
|
4677763846844763628778105451513635078626402657042511135656963871785599607459196764304906539958049355222855582802277916719264291313030707373671286475198744
| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.536811
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.06920884669660209,
0.01756654508912114,
0.0018639511095273039
],
[
0.01756654508912114,
0.05401062991838932,
-0.006890477527059987
],
[
0.0018639511095273039,
-0.006890477527059987,
0.04793430858565523
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1046237516812930618299799
|
10462375168129306182997999833831983759360310209193407749568220864344882069576431204875661612932943484986351427096724280836503354891387872499253399303774842
|
3099273291197484345901943241982515396054602879137223223251452034450488263181844215947617325192920920698412306006180632828894559839877711412327150698246709
|
[
[
3.4553284331,
0.0928697616514,
-0.118444009491
],
[
0.0561006560409,
3.35579864801,
-0.0548667049191
],
[
0.140413183138,
-0.0130753296743,
3.32425292709
]
] |
[
[
0,
0,
0
],
[
1.82592113,
1.71779654,
1.5754711
]
] |
[
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_4678381785161296197262826
|
4678381785161296197262826235866588007863011744416812339859292463943030920558566342964370911160965933545629278751489262735589175023194721278931322254263597
| 2025-04-16T19:03:49
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.681695
|
[
[
0,
0,
0
]
] |
[
[
-0.04670519395834021,
-0.038384464647421186,
0.052333722269701725
],
[
-0.038384464647421186,
-0.07493979344798057,
-0.002342535873556124
],
[
0.052333722269701725,
-0.002342535873556124,
-0.09582802124117977
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1623143626292481355554227
|
1623143626292481355554227167795294966792637463226005471099088796649296169720806454211731787083546058099069320545616873344696967435968407054510328532830335
|
6893419543322693992617586891298372029761489440914786273687104036423268392185826649529855594059799145852254697397831216000751711283053606115259966357633106
|
[
[
3.35519428699,
0,
0
],
[
-0.273296531887,
3.30884023368,
0
],
[
1.74819171426,
1.62273785118,
1.57377253035
]
] |
[
[
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_4683784110023024128505972
|
4683784110023024128505972091079961062625591824369283635471567677233208867215611518005808481855824356877564465822058424415471449609459821196178929726649617
| 2025-04-16T17:29:43
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -17.583178
|
[
[
-2.03166889,
2.48654273,
1.58025716
],
[
2.03166889,
-2.48654273,
-1.58025716
]
] |
[
[
-0.0259059872932905,
0.037506139198385365,
0.03294845253933424
],
[
0.037506139198385365,
-0.0273634792760986,
-0.030085919906919254
],
[
0.03294845253933424,
-0.030085919906919254,
0.004348479905119089
]
] | null | null | null | null | null | null | 3.578797
| 3.578797
| null |
CO_1141260064082996085618364
|
1141260064082996085618364687980574779384303351808764824191540244954153840241588823089811620950420736071881312434487073245293681440121710185015764711288414
|
6550287126747439801138804994568055262231317224523748822035678672346788430136342404683964335465913409002629990060213356933494171370532668655504708929972986
|
[
[
0.345184028542,
2.89601406044,
2.85206811793
],
[
3.24866906525,
-0.0861557250801,
3.28424045715
],
[
3.31552288347,
3.17326490707,
0.158189623186
]
] |
[
[
0,
0,
0
],
[
1.72734399,
1.49578082,
1.57362455
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"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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