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string | configuration_metadata_path
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string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T20:51:24
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta
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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_1000006730133052741927539
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| 2025-04-16T21:57:13
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta55
|
Ta
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A
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73
] | 55
| 1
| 3
|
[
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
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|
{"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_1000964827857324179348281
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| 2025-04-16T20:04:52
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
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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"}
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PO_1001295894878581507319215
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| 2025-04-17T17:56:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
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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| 1
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0749/MD_7993757361121601531280749.json
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PO_4910809671825362473086133
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| 2025-04-16T21:37:22
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4904394813133910121491926
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| 2025-04-16T17:47:41
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -628.428808
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CO_6783303594168961821449668
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true
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Ta54
|
Ta
|
A
|
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73,
73,
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73,
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| 1
| 3
|
[
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1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/5545/MD_1269528509913707781945545.json
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PO_4908981605445658914691055
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.536762
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[
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CO_3293192067569205010065054
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[
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4912063388135163491668741
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| 2025-04-16T20:26:39
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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CO_2454797772112332990148730
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Ta
|
Ta
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A
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[
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4916808972435144258603899
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| 2025-04-16T16:26:57
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.787473
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CO_7604321094221183413268785
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Ta
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A
|
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[
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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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{"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_4926487545730484596066584
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| 2025-04-16T20:18:47
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
| -136.976726
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[] | null | null | null | null | null | null | 1.00814
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CO_1020162310915548976494255
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true,
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true
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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/0749/MD_7993757361121601531280749.json
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|
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PO_4921265052506927396988776
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| 2025-04-16T17:29:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| 0.941276
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[
[
-73.3735548,
-1e-8,
5e-8
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[
73.3735548,
1e-8,
-5e-8
]
] |
[] | null | null | null | null | null | null | 73.373555
| 73.373555
| null |
CO_2692667597066783182682721
|
2692667597066783182682721057278990571408361336851859153763749851047892722387253753782930498686491882822015182395655710865079785743826783774931790485036885
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[
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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
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data/MD/8042/MD_3665156541636526551758042.json
| null |
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|
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PO_1002649731240687182093936
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| 2025-04-16T21:37:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -10.697429
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[
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0,
0
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0.022692879541464435,
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| 0
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CO_9627247369489453997302966
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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/9758/MD_6783397796329532213199758.json
| null |
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PO_1002769581207689635693040
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| 2025-04-16T16:32:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.715652
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[
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0,
0,
0
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0.0066127062849689975,
0.000754509493091126
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| 0
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CO_7315477225484307222893164
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[
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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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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_1002835526762311503756848
|
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| 2025-04-16T16:07:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.770893
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[
[
0,
0,
0
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[
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0.04709411374527702
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_6903916464458967548143659
|
6903916464458967548143659564349772528262940129976368462599770009587448877063927914631225106883943155956153946557830163630951367562850979450743772315646114
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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,
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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_1002925614741655674330131
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| 2025-04-17T18:48:22
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.745778
|
[
[
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0
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[
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| 0
| null |
CO_7719895967359791595497166
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[
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[
[
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[
true,
true,
true
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Ta
|
Ta
|
A
|
[
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[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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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_1003127629620797218468602
|
10031276296207972184686021576441894433606983551090503639708513088427149531489494242964594262631967883794831284348686512632549683480061905807964333158317863
| 2025-04-16T21:23:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.730866
|
[
[
0,
0,
0
]
] |
[
[
-0.05155188169503848,
0.03493190069895653,
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[
0.03493190069895653,
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],
[
-0.018499904664201188,
-0.02192197130082669,
-0.061926041300126855
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1411846775971844451202769
|
1411846775971844451202769797143817617980189479088810784019106141196285428252623303516109956279687465635995938651748696175063083567839557394910891730034335
|
12408968481063112133691813237454768489553713782366230232712062379498268209159213746628020057490893799142535476356165840310431556526339565900445176294655870
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[
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1.60466088173
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[
[
0,
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0
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"}
|
PO_4935947939562040375120639
|
4935947939562040375120639947119609007767433038993142690193845497338267624554899557977872190874774172553718161148961032505814848428091827400019911408407505
| 2025-04-16T21:43:25
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.747071
|
[
[
0,
0,
0
]
] |
[
[
-0.0157235487354658,
0.006085853066039095,
0.03814033256801653
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[
0.006085853066039095,
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0.01039315764181476
],
[
0.03814033256801653,
0.01039315764181476,
-0.010302172179868672
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2356206964111352921348369
|
235620696411135292134836906772848262019620087077241713231603403714036868787442119166216649440985389696015894492692429874592553874780228468997438607746395
|
7543515270824175083291224784762307470713544942225839732965733270040973839262747474961796711115901811644685595276507523931103786954053024659758841688549586
|
[
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0
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[
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1.71384303735
]
] |
[
[
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_4931292746385041008246534
|
4931292746385041008246534521041587594719718470998346720901515254789147380951180646217640312364898735031707340361635269185723571393911712466490216358188578
| 2025-04-16T16:07:38
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.74774
|
[
[
0,
0,
0
]
] |
[
[
-0.0928335114486093,
-0.0005017445390000545,
-0.004130621545763933
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[
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0.035446057614826845
],
[
-0.004130621545763933,
0.035446057614826845,
-0.08433702084113479
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4605401315595400685331648
|
4605401315595400685331648016279546881835130233811148852950940801357699693441104286595099637579247203292584713734086270720014334246860806913436849953495785
|
12116575807605165832073365434442242655792411632631634669950266043485488764454088673985107881057303689133051400318730147026915675080328192827782503027044260
|
[
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0
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[
0.00145736644613,
3.33914946883,
0
],
[
1.58893434945,
1.78012179014,
1.61542427943
]
] |
[
[
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_4936257072148111473952135
|
4936257072148111473952135335885014115644889812383973123948292952668659526633384778839496652104490070897873835869440606068037007565094555332472240446797872
| 2025-04-16T20:35:24
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.797439
|
[
[
0,
0,
0
]
] |
[
[
0.006148193589957703,
0.0056193857238500565,
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[
0.0056193857238500565,
0.01159118897934109,
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],
[
-0.01367719392824495,
-0.01537262838583762,
-0.011818990867904347
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7878728182802228232433149
|
7878728182802228232433149930839364752774318859925569643444801912221461907975266328117841435068142983113997118460170986495605331671997085520535080740203625
|
135363925372472304428212994962338465737271434540918731726607945844696744562526532348466350479760256274003265038674350837502621573530468711781029205949191
|
[
[
3.34481440621,
0,
0
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[
0.0315783082088,
3.37416443155,
0
],
[
1.6333283709,
1.62807525553,
1.62549754287
]
] |
[
[
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_4937672576754088825485704
|
4937672576754088825485704597752958764046055358953496077220375082063259664984121408162848346374027840383158853488356737739158140472891250140569112430657833
| 2025-04-16T17:29:14
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.766765
|
[
[
0,
0,
0
]
] |
[
[
0.024690770771726826,
0.005856400223390582,
-0.02986733544154172
],
[
0.005856400223390582,
0.017122949969351757,
-0.0016587915748479355
],
[
-0.02986733544154172,
-0.0016587915748479355,
0.05315624259169563
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4188775716840725341055299
|
4188775716840725341055299848989090826040605621213395444290958035057733256280895902319906860244562781270370820033114634041073478720551732729368734840581171
|
3087169687435157386386156132972757043386551693030295153749640828783949412174852483881668272808194028739201361125954936146292711083855403142794528036703463
|
[
[
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0
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[
0.0609534135866,
3.27685823387,
0
],
[
1.55835504723,
1.63359535906,
1.74712617258
]
] |
[
[
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_4930727160773808260857968
|
4930727160773808260857968959821233164756195747545398650301247510600727088979038922608885660757519365332641635504230311606725652202684554210326371896378269
| 2025-04-16T21:57:13
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.74344
|
[
[
0,
0,
0
]
] |
[
[
-0.056625066214423536,
-0.0035890465728611294,
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],
[
-0.0035890465728611294,
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0.028148788138903244
],
[
-0.025960137690229167,
0.028148788138903244,
-0.04379509305592647
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1600443077934562106426560
|
1600443077934562106426560173450915588545562123257744429237259032545800554022430908337617769944871629867441718388319926466918646683814636664649733314852119
|
8429661078019827666200283935776635389570755452546107689345090015254635970415776133285201734710341085053668518789386255527160712266850978363216593981061157
|
[
[
3.31548811455,
0,
0
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[
-0.00671253790116,
3.14062756159,
0
],
[
1.56699167204,
1.68414900944,
1.68436818584
]
] |
[
[
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_1004442680073441057948556
|
1004442680073441057948556595599674059766673845302799077388994478222110623226941086657426312552677358235766931488639776854610549220516232535490844017484002
| 2025-04-16T16:08:56
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.417416
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.09289109502537238,
0.03034312188739129,
0.0013443053918260842
],
[
0.03034312188739129,
0.07459638190848702,
-0.003081522059372458
],
[
0.0013443053918260842,
-0.003081522059372458,
0.06743006425594877
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1714437671377583641781473
|
1714437671377583641781473455087623551368599874571319413889116011017924019538625176844257061909659338623431918157446101348199822939691171234631612347310214
|
4600076672444811681503720703514996150945226992816388131806700756083115383158750082787668823512547031951581737847547283665040710391539892061916210390800397
|
[
[
3.51365998837,
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0.217525256365
],
[
0.164025977576,
3.3741992234,
-0.147266494972
],
[
-0.188442481985,
0.0751305639726,
3.33107984725
]
] |
[
[
0,
0,
0
],
[
1.74462174,
1.80137213,
1.70066931
]
] |
[
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_1004482814948966847666453
|
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| 2025-04-16T16:23:10
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.779487
|
[
[
0,
0,
0
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[
[
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0.011000989872869108,
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0.032020180486939,
0.009871437914301449,
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| 0
| null |
CO_4185893992376584454029425
|
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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 |
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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_1004372054659909619367094
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| 2025-04-16T21:52:07
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.721875
|
[
[
0,
0,
0
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[
[
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0.027540224103372826,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1000613263775159377301423
|
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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
] |
[
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_1004751854585443981133931
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10047518545854439811339310630117200127145763207337148995369198457886237307559156368644843012358415750994754128330791751808033489897275483908580672524500300
| 2025-04-16T15:18:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.543389
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[
[
0,
0,
0
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[
0,
0,
0
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[
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0.0267298505133773,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7721893947949223939659716
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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_1004817935169426407945085
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| 2025-04-16T18:31:03
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -133.988253
|
[
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0.91097807,
0.43111603
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[
0.08715596,
-0.12900493,
-2.20247105
]
] |
[] | null | null | null | null | null | null | 2.207967
| 1.075839
| null |
CO_1091262414406627791248136
|
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[
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0
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[
0,
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29.2856722207
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[
[
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[
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[
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18.98185829
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[
0.04360251,
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20.00397788
]
] |
[
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_111"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"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_1003389112838923536157067
|
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.605169
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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[
-0.008082552773444345,
-0.00026744804189327503,
-0.024162132381304564
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3874852301461766386152017
|
387485230146176638615201789300374553386582598900814307499738448648955966518915702052222822587694541484012051158017285638224257484435591708879853074838627
|
9029588379971700417656805775681414096720185249546871440024201044442787048581060516046953974062823589951258636603549388272879851860415280862749730561803785
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[
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[
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[
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] |
[
[
0,
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0
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[
1.63603251,
1.68180466,
1.65609533
]
] |
[
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_1003803669377181685985343
|
10038036693771816859853436499531069974094207822064616867483961894839720449683545213889671238891887596594395062965288959673264485066463372632175257753495202
| 2025-04-16T21:29:37
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -19.918703
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
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],
[
0.04397949501631923,
-0.014055174889981505,
-0.6891947099428032
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9505575633397905509360025
|
9505575633397905509360025562525148640503910171031120286955283677607966716452990820123363295538287774033985420069082400463519221059995458529268168377655169
|
415592135724892724483243347547182217900816740214868585518046511493433675003279029107617925346404164192933664912159922526266612181783225911078122923296528
|
[
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[
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[
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] |
[
[
0,
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0
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[
1.19393198,
1.15626321,
2.01152756
]
] |
[
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_4941753417118285667346209
|
4941753417118285667346209458342129580736095858414644820112498805330704783220263470600578505699395931115968248097963121816660627295519592432416380097609925
| 2025-04-16T17:32:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.788204
|
[
[
0,
0,
0
]
] |
[
[
0.009881261232023857,
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0.009726198864512028
],
[
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],
[
0.009726198864512028,
-0.025397403801659904,
0.016835058357371875
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2615971920831351993962940
|
2615971920831351993962940313708272324757947231608610801957526687488704043010800827522504444972732283770168949220511231578071184814755547821103906231946130
|
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|
[
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0
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[
1.67885049325,
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1.69443163852
]
] |
[
[
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_4947704568926094764013094
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| 2025-04-16T17:24:18
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.787801
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[
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0,
0,
0
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[
[
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CO_1117132810147869132659167
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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,
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_1005672312968376970675195
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| 2025-04-16T20:41:37
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.748232
|
[
[
0,
0,
0
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[
[
0.07149703929206817,
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[
0.009909341038885034,
-0.006777953540833881,
0.05341625265827788
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6142271230669566529606816
|
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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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[
"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_1005945251500650849106274
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| 2025-04-16T17:48:35
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.779244
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[
[
0,
0,
0
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[
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7464408646732098006402099
|
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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 |
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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_1006303673368969651889210
|
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| 2025-04-16T17:59:53
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.757117
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[
[
0,
0,
0
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[
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0.022909261634112024,
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0.004942139372900489
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1336713263207636783249609
|
13367132632076367832496096506450715213192598441198481156726925551666642281281933147344167340973268595127712903552503301986848234200299206401575858701685951
|
5954980174025456069912298964061650560577956106859568440771496827946552512097752316475172603776737500424214048270794722335991322731620103669862788519516618
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0
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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
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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_1006362688519048039066834
|
1006362688519048039066834262045532040925753641366833872151069371582368754480276419037811935991790493770276447698892219854206006990774613931070769260085446
| 2025-04-16T21:43:16
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.767876
|
[
[
0,
0,
0
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[
[
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[
0.009677926933058514,
0.0024862670558830654,
-0.04486030098489131
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_3601307486814228344909444
|
3601307486814228344909444080026852694450816806561564459641096536474246076607917123325122997895031445544769823261602921909331664778944512356347984010033388
|
10934163963485133641153032556030609695482310458763656949689966659038591659016217290403097588706555819718412990327500489415533025223710069585924378091646140
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0
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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"
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[
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_1005121377368345569913293
|
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| 2025-04-16T21:52:07
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.587369
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
0.02434591963434211,
-0.00439377087933257,
0.02813717956222159
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4792694850808996479221835
|
4792694850808996479221835043869763549161246524112686282303121132431428115628254422045353714832154637579508372273118828201079515850363549489426810191455851
|
7552841447166543676747240168448024399331005378323029839161378347390837030822964842121270389208956990825136257816449651195174779459741312304131918686525642
|
[
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[
0.140188560551,
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[
[
0,
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[
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]
] |
[
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_1005367055702294710703163
|
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| 2025-04-16T15:14:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.201351
|
[
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data/MD/3010/MD_5234734523757151295413010.json
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PO_1005333069432692308053093
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| 2025-04-16T18:09:42
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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CO_4017543044736065208263635
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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_4960716731591992637591343
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| 2025-04-16T18:55:31
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_4640184794889027483209713
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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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PO_4964760712328819771735554
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| 2025-04-16T15:44:05
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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[
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| 0
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CO_3068998175001495153588081
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_4964397063862802745800235
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| 2025-04-16T18:39:28
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.770463
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CO_8069492595165583749886081
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
] | 1
| 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"}
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PO_4966268082462124231396385
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| 2025-04-16T20:51:24
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.236324
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data/MD/3010/MD_5234734523757151295413010.json
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PO_4972183852941870693223408
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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Ta2
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A
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data/MD/2770/MD_9785073725370572482662770.json
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PO_4980663520270840251094020
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| 2025-04-17T17:35:57
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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A
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4966989995829556515850984
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| 2025-04-16T15:09:29
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.775025
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CO_1317958584994179950832072
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Ta
|
Ta
|
A
|
[
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[
1
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[
73
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| 1
| 3
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1,
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_4968051941814593690613980
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| 2025-04-16T21:12:41
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.675492
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CO_4138429042798460083809733
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Ta
|
Ta
|
A
|
[
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_1008233990091966115572153
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| 2025-04-16T21:31:28
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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0.020609192414441903,
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CO_1111639311644606939254180
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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
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1008806645389767984286818
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.479647
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[
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CO_5126417235287958984321285
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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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[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
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|
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PO_1009080955872560752117329
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| 2025-04-16T21:56:50
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -137.050571
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[
0.31815991,
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] |
[] | null | null | null | null | null | null | 0.691513
| 0.361822
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CO_5756428817217068780661339
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0
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[
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[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_110"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
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|
PO_1007841306945514699264126
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| 2025-04-16T19:57:47
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.489041
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[
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0
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-0.0023509411079274396,
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] | null | null | null | null | null | null | 0
| 0
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CO_8963326340260365123018385
|
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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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[
"fcc"
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
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PO_1008037013988857260586343
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| 2025-04-16T15:44:18
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.748422
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[
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0
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| 0
| null |
CO_7238284296838558364764183
|
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[
true,
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true
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Ta
|
Ta
|
A
|
[
"Ta"
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[
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_1006609178467920215944753
|
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| 2025-04-16T15:42:26
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -621.389138
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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DS_40zw467dnc6d_0
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VASP
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data/MD/3010/MD_5234734523757151295413010.json
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PO_4987408783145185512127014
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| 2025-04-16T17:14:08
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
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CO_6635711796859440637013605
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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
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4987192938704058595780401
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| 2025-04-16T20:28:37
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DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.716036
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[
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CO_1214705237818517559209049
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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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| 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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PO_4991183231823332036736256
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| 2025-04-16T21:27:46
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.780547
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[
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0
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CO_1542587025649021964401558
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Ta
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Ta
|
A
|
[
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[
1
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[
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| 1
| 3
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[
1,
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_1009248976278301745935053
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| 2025-04-16T18:35:23
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.799317
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[
[
0,
0,
0
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CO_9127609770857013447780759
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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,
1,
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_1012118107348189334376849
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| 2025-04-17T18:37:27
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -139.66576
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[
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[
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]
] |
[] | null | null | null | null | null | null | 6.728301
| 1.527508
| null |
CO_9349755162467718804550383
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[
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[
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2.34004847
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[
14.91876513,
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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
] |
[
"gamma_surface"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
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|
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|
PO_1012261462474603372411967
|
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| 2025-04-16T16:29:57
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.742719
|
[
[
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0,
0
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[
[
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0.016562953743969003,
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]
] | null | null | null | null | null | null | 0
| 0
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CO_4609882945828528399898410
|
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|
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[
[
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] |
[
true,
true,
true
] |
Ta
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
| 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_1010127293614185530117673
|
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| 2025-04-16T21:30:02
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.513009
|
[
[
0,
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0
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[
0,
0,
0
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[
[
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],
[
-0.01857142931917197,
0.03785123143893162,
-0.03091242857189591
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7911926615533116818853371
|
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[
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] |
[
[
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[
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]
] |
[
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 |
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PO_1010016183785334766430787
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| 2025-04-16T16:29:51
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DS_40zw467dnc6d_0
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VASP
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Ta12
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Ta
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A
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1011027389300633514048957
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| 2025-04-16T17:54:05
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4468619624447624996542783
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| 2025-04-16T16:29:37
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_6421019230786540539127731
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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,
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4461359582149935481593418
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| 2025-04-16T20:21:52
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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Ta8
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Ta
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A
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[
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[
1
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data/MD/3149/MD_3143961682395066258923149.json
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PO_4451821910874937576515514
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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_1056728563618046915744658
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[
true,
true,
true
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Ta53
|
Ta
|
A
|
[
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[
1
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73,
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73,
73,
73,
73,
73
] | 53
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
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PO_4455627143588908612614803
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| 2025-04-16T19:03:50
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -140.709604
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] |
[] | null | null | null | null | null | null | 2.180576
| 1.161326
| null |
CO_1305453029865034588902431
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[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
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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_4455834468925909007590300
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| 2025-04-16T18:54:05
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.512091
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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
| null |
CO_4289305848965997031518355
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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"
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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_4463160433100997015710353
|
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| 2025-04-16T20:19:31
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -69.137561
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[
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0
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0
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] | null | null | null | null | null | null | 0.159632
| 0.053211
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CO_9509458548261313911999592
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[
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[
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3.87229749,
4.13808695
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[
5.88429628,
5.80844624,
6.20713042
]
] |
[
true,
true,
true
] |
Ta6
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
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 |
{"configuration_type": "C15", "hash": "11753186631053238971577006604951919533346656466773054385073637404295628073911630652112311084408878366972948297175038930783509526021456897036796421334623045", "id": "MD_1175318663105323897157700"}
|
{"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_4471365672387556808287736
|
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| 2025-04-16T17:55:53
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.152054
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
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[
0.058643868928200275,
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0.05845907476365498
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1184226683884963761187080
|
11842266838849637611870807541746968152233879473928860138561454059126349107728367538181321878510483813340972374565238681863583353422112439694747328617215877
|
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|
[
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[
0.255562932131,
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] |
[
[
0,
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0
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[
1.88263826,
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]
] |
[
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 |
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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_4470981346073197326042433
|
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| 2025-04-16T16:55:51
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.796048
|
[
[
0,
0,
0
]
] |
[
[
0.004263123878683133,
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[
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6449662498046884264290881
|
6449662498046884264290881147325131376493127386603203561061470873154373595592976937304239098136221457847938957940068250364781617774360885098761607798733426
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[
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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_4446638208605810455791304
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| 2025-04-16T18:59:11
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DS_40zw467dnc6d_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4447364486016126376236782
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| 2025-04-16T20:04:52
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DS_40zw467dnc6d_0
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VASP
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Ta12
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Ta
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A
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| 1
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data/MD/0195/MD_4327331881673786914480195.json
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PO_1013486005733931066559052
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| 2025-04-16T21:12:08
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1013517383622083401601647
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| 2025-04-16T16:32:07
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_1096464243943497291518700
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Ta
|
Ta
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A
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1
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[
73
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/0092/MD_3899010675055765347650092.json
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PO_1013801415484152512173595
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| 2025-04-16T17:17:43
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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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1
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[
73,
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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/3149/MD_3143961682395066258923149.json
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PO_1013945780040342524244777
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| 2025-04-16T19:56:48
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
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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
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_1051918826125479343456487
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| 2025-04-16T20:11:54
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.676927
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[
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0
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CO_6607466008703040741316777
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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
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data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
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PO_1014307316470283461112254
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| 2025-04-16T19:05:33
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.775712
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[
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0,
0
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0.013586330706227518,
0.055858665061241576
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1263970700513804481969062
|
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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
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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"}
|
PO_1014449150748259980960605
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| 2025-04-16T15:44:09
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.58804
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[
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0
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[
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0,
0
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_5855606280451675175461529
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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
] |
[
"bcc_distorted"
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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"}
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PO_4480354834275256764877478
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| 2025-04-16T18:07:18
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -140.798672
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[
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[
-0.0501825,
0.65360569,
-0.07755834
]
] |
[] | null | null | null | null | null | null | 1.35045
| 0.674809
| null |
CO_2360527115565510828787797
|
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[
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[
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[
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[
14.82160203,
1.96894037,
2.31614879
]
] |
[
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_1050806503816815166384836
|
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| 2025-04-16T21:09:01
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.597522
|
[
[
0,
0,
0
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[
0,
0,
0
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[
[
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],
[
-0.013627955180817832,
0.0030633811817518367,
-0.019106359793672263
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9093960433648898422327302
|
9093960433648898422327302664902484577566846495453518802264163173343200874169120200830181661961226266939148099692106769886563384925509820853597667531270573
|
12847238726043909956587833717973496075200108094989033071959387009836519634625166268634281283779738435479200863105449213415383203584048333758853411953871104
|
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[
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[
[
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0
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[
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]
] |
[
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_1051719159055416765541661
|
10517191590554167655416613572425473953444647438548814114916104648068324843874702375030488904850775697426675758246068382948700900149731061567644071932403889
| 2025-04-16T15:42:59
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -23.581999
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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0.013012362226077769
],
[
0.010977861317949268,
0.013012362226077769,
-0.02264824251516968
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7950641063433637518416713
|
7950641063433637518416713154961619378495352105102299298372022289609470843895841530039726260168455322895026577852581384128144152784692544574077248069385017
|
11904692449181111464923376487065834156711186377610940248827192390448247892931690309751608498093933835724801222073900711941128364614548605757549900299517845
|
[
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[
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0.121827043852,
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]
] |
[
[
0,
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0
],
[
1.55434219,
1.70138124,
1.71097528
]
] |
[
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_1051034913878345765647909
|
10510349138783457656479093583577842612780672808785045815492538716874594094783877835837204892492474602417726617945721132886549723102852520107713626050227418
| 2025-04-17T18:37:27
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.797582
|
[
[
0,
0,
0
]
] |
[
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PO_4484832705539217497746595
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| 2025-04-16T17:54:52
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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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[
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data/MD/2920/MD_2876058403211599652222920.json
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data/MD/6278/MD_8187928883878227384086278.json
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PO_4498281855733549538414104
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| 2025-04-16T18:16:41
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DS_40zw467dnc6d_0
| 1
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VASP
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DFT-PBE
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CO_2408898484381821600923542
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4488208775345893158190834
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| 2025-04-16T21:21:56
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -22.982906
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[
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CO_1183312965492972003685131
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Ta2
|
Ta
|
A
|
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[
1
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[
73,
73
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| 1
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1
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[
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data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
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PO_4488652173706138281453018
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| 2025-04-16T21:13:01
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -11.428037
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[
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6e-8
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]
] |
[] | null | null | null | null | null | null | 7.107428
| 7.107428
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CO_6234317347738948748252642
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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/8042/MD_3665156541636526551758042.json
| null |
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|
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PO_4527181746712838638710811
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| 2025-04-16T16:22:41
|
DS_40zw467dnc6d_0
| 1
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VASP
|
DFT-PBE
| -137.021272
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[
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] |
[] | null | null | null | null | null | null | 0.795197
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CO_1035763728561028728990248
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[
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] |
[
true,
true,
true
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Ta12
|
Ta
|
A
|
[
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[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_110"
] | null |
data/MD/2920/MD_2876058403211599652222920.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
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PO_1051655345859431625025780
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| 2025-04-16T17:41:23
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.789335
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[
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CO_2097967805487781851171716
|
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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/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"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_1015674540021475291925572
|
10156745400214752919255725121509388513833052740535403353435782251370200862627620275458609174842210427276620867679055544622969233176213157906498073303409352
| 2025-04-16T17:23:25
|
DS_40zw467dnc6d_0
| 1
|
VASP
|
DFT-PBE
| -11.791101
|
[
[
0,
0,
0
]
] |
[
[
0.020583068783950283,
-0.014165735802993342,
0.008749844447887426
],
[
-0.014165735802993342,
0.040882944638977035,
-0.006369344607502243
],
[
0.008749844447887426,
-0.006369344607502243,
0.005759780750870787
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3027596913751227055064070
|
3027596913751227055064070748623934077270873629889702834591838144009577842056014299041783633404089454404034238358899325226993821241545862807827121788625337
|
2856712573646644378487087489990511721039990853893725261623541511229020976717050727809589728310152215027522047704798289833042904384680224380095054949869299
|
[
[
3.32535887988,
0,
0
],
[
-0.0979694149994,
3.45254482092,
0
],
[
1.65223799147,
1.70241928204,
1.62688045197
]
] |
[
[
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"}
|
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