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float64 | atomization_energy
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string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T16:55:35
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689613
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A
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data/MD/5724/MD_4115339512275664497825724.json
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{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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| 2025-04-16T15:23:14
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DS_rgtu2lkgv5rq_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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1,
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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| 2025-04-17T18:16:17
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1008680577219762267695248
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| 2025-04-16T21:52:07
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -18.864936
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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,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4986645281727007271622642
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| 2025-04-16T18:07:46
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -61.825173
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CO_2518040206699509406074066
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[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4998097970972019936107091
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| 2025-04-16T18:16:00
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -16.763625
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[
[
0,
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0
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[
0,
0,
0
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0
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[
0,
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CO_9973925357625876091341198
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0
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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
] |
[
"Volume_BCC/BCC_4.2"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1009547446423011800341234
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| 2025-04-16T18:41:56
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -22.620568
|
[
[
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0
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[
0,
0,
0
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[
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0
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[
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CO_1134048304557282502995257
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3.1
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[
[
0,
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0
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[
1.55,
1.55,
1.55
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4442757138521501378315808
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| 2025-04-16T17:20:23
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690482
|
[
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0.0019793011324909728,
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| null |
CO_3501970794004044051782790
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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
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1010826955775519369808789
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| 2025-04-16T17:14:08
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_6091185619081407801839640
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Ta4
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Ta
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A
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PO_1011386332179276205019421
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| 2025-04-16T19:05:33
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 0.000586
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CO_2145947172705204980705138
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Ta2
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Ta
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A
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1
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PO_1050154717543339837366424
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| 2025-04-16T18:25:21
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_5645793463705358131444160
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Ta8
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Ta
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A
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[
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PO_1051023173052224511596807
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| 2025-04-16T22:03:29
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -556.196151
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CO_9056265783595549604238470
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[
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Ta48
|
Ta
|
A
|
[
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[
1
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| 1
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[
1,
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4484283115546308210138882
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| 2025-04-16T15:18:43
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -556.027926
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DS_rgtu2lkgv5rq_0
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A
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| 2025-04-16T20:53:37
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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| 2025-04-16T21:23:51
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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Ta4
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Ta
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A
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PO_4647856437997287015751800
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| 2025-04-16T18:44:19
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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[
true,
true,
true
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Ta64
|
Ta
|
A
|
[
"Ta"
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[
1
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73,
73,
73,
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73,
73,
73
] | 64
| 1
| 3
|
[
1,
1,
1
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[
"Displaced_A15/A15_8"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1059028491765899149189738
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| 2025-04-16T17:14:08
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689241
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[
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| null | null | null | null | null | 0.000628
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| null |
CO_1984241410665709939736568
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1019691640809296337841962
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| 2025-04-16T16:34:13
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -84.499231
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[
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| null | null | null | null | null | 0
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CO_3365911355916137125524186
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[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4677788155022911801066509
|
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| 2025-04-16T21:44:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -345.383994
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| null | null | null | null | null | 0.397596
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CO_1270351817528093590117766
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[
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] |
[
true,
true,
true
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Ta30
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
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73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_relax_0.15"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4659940051603955972080469
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| 2025-04-16T15:42:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689487
|
[
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0.000438,
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0.000002
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0.0012222872151399704,
0.0006751315591285403,
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| null |
CO_6444153604065092247689840
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[
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[
[
0,
0,
0
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[
1.6523,
1.6508,
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] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4735567234399632875507277
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| 2025-04-16T15:43:54
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690562
|
[
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0.0015238582115752715,
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| null | null | null | null | null | 0.000605
| 0.000605
| null |
CO_1013341441384252729472889
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0.00960000045598,
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3.32929992676
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[
[
0,
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0
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[
1.661,
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] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1064976013672224372054314
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| 2025-04-16T20:04:47
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -23.690597
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CO_1092658577445238623750027
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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/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1066557921968329237179424
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| 2025-04-17T18:37:27
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -279.246939
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CO_1295777220942496184194769
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Ta24
|
Ta
|
A
|
[
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[
1
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_110/GSF_110_relax_0.3"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1067139020456562670618768
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| 2025-04-16T18:44:30
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.635146
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CO_4549551911152785427601505
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[
2.34759,
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] |
[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
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73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"Surface/110_surface_nonrelax"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1066428016670170433427297
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| 2025-04-16T21:37:22
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -91.040671
|
[
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[
0,
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0
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[
0,
0,
-0.16991670984692478
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3852407290956799986293374
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2.85,
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1.425
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[
2.85,
0,
4.275
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] |
[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_A15/A15_5.7"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1023705819526668326047109
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| 2025-04-16T21:56:50
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -94.367599
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[
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0
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[
0,
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0
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[
0,
0,
-0.05227679577435013
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7626843755905309314795587
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0,
1.35
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[
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0,
4.05
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] |
[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_A15/A15_5.4"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4772737759287069933974936
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| 2025-04-16T19:02:01
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -32.919741
|
[
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0
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[
0,
0,
0
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[
0,
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0
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0,
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0
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0
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[
0,
1.360880181182082,
0
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[
0,
0,
1.360880181182082
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1773957164877635436142770
|
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0
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0,
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0
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[
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0,
1.8
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[
0,
1.8,
1.8
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4775118507845511763837211
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| 2025-04-16T20:08:38
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.911828
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CO_8555403139312517108619739
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[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
"Ta"
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[
1
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"Surface/110_surface_relax"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4791537463986264937009916
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| 2025-04-16T21:51:46
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.601336
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[
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0
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| null | null | null | null | null | 0
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CO_5050428375311153725715326
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
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[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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|
PO_1027394751845025099241083
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| 2025-04-16T17:18:32
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.428115
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[
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CO_1240495487824354455315800
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0
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1074178608362406794398913
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| 2025-04-16T20:22:40
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.687908
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[
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| null | null | null | null | null | 0.000637
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CO_7027626042331313626760823
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0
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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|
PO_1076181810809536046018955
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| 2025-04-16T20:32:45
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -346.361714
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CO_9152326658247128970487023
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[
3.94116,
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] |
[
true,
true,
true
] |
Ta30
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_relax_0.05"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1075083622718521700548667
|
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| 2025-04-16T15:42:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.68986
|
[
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| null | null | null | null | null | 0.000627
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| null |
CO_1046280569155245315687672
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[
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[
1.6669,
1.6497,
1.6574
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_8"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5104410504507178692357566
|
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| 2025-04-16T21:43:25
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -346.367123
|
[
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[
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[
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0,
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[
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[
0,
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0
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[
-0.0026542516878548623,
0,
0.00033005100257670674
]
] | true
| null | null | null | null | null | 0.646845
| 0.134521
| null |
CO_1347728097347829706377927
|
1347728097347829706377927045516129620906460931679952591863973752328257778017439992508616498461048536349055027429359782963733020751487463629413277325719238
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0
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[
0,
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0
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0,
0,
39.8400001526
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[
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[
1.06595,
0,
18.79091
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[
3.94116,
0,
18.79091
]
] |
[
true,
true,
true
] |
Ta30
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_nonrelax_0.05"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1077281513103755423733471
|
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| 2025-04-16T20:40:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -11.197201
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.4741512942690917,
0,
0
],
[
0,
2.4741512942690917,
0
],
[
0,
0,
2.4741512942690917
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1021887542847460685107090
|
10218875428474606851070907575962551615252029392280929793322894637962472667296715672395623190326931730254681974755583334580625821755629808705179776149389364
|
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|
[
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0,
0
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[
0,
2.7,
0
],
[
0,
0,
2.7
]
] |
[
[
0,
0,
0
],
[
1.35,
1.35,
1.35
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_2.7"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5116874171287971712645548
|
5116874171287971712645548764900838470449228037841139981301247579605554493658897092634141612236861454249209102722486435400017890657463146341105501632714331
| 2025-04-16T22:04:30
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689761
|
[
[
0.000443,
0.000436,
0.000006
],
[
-0.000443,
-0.000436,
-0.000006
]
] |
[
[
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[
0.001303195897938795,
0.0015888510461030938,
0.001198613171025495
],
[
0.0016520650505300397,
0.001198613171025495,
0.00009243675015433106
]
] | true
| null | null | null | null | null | 0.000622
| 0.000622
| null |
CO_1053937901606302608335625
|
10539379016063026083356251837028763157317126948478268468392922058793986312269292214846864172735964169762306746151326964016702026255187103969923927168771439
|
10539379016063026083356251837028763157317126948478268468392922058793986312269292214846864172735964169762306746151326964016702026255187103969923927168771439
|
[
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0,
0
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[
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3.30469989777,
0
],
[
-0.0119000002742,
-0.00879999995232,
3.31220006943
]
] |
[
[
0,
0,
0
],
[
1.6564,
1.648,
1.6561
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_60"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5121491486349221953777027
|
5121491486349221953777027537344002423258008654211619539913387176903786476651189536619632268737687850684516311243492618489691852189988353099359752739858647
| 2025-04-16T20:48:22
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.69061
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.005977568187967908,
0.0007681924601954597,
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[
0.0007681924601954597,
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-0.0022158480868528225
],
[
-0.001214167011767196,
-0.0022158480868528225,
-0.008930588434660549
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9202644366072188564890937
|
9202644366072188564890937649056663778502809318613888911572084636461930556036028973550320981747566224134333997332061921974794875103195694053910711100769695
|
9202644366072188564890937649056663778502809318613888911572084636461930556036028973550320981747566224134333997332061921974794875103195694053910711100769695
|
[
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3.31769990921,
0,
0
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[
-0.00579999992624,
3.31699991226,
0
],
[
0.00889999978244,
0.0162000004202,
3.3327999115
]
] |
[
[
0,
0,
0
],
[
1.6604,
1.6666,
1.6664
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_7"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5142363316636540268406145
|
5142363316636540268406145246084330796649610891051924815164238319371091208987757260933300073403906360785109019027249392212891278272977091413899962590360663
| 2025-04-17T18:06:06
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.688755
|
[
[
0.000442,
-0.000004,
-0.000002
],
[
-0.000442,
0.000004,
0.000002
]
] |
[
[
0.005804478656888912,
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-0.0010364088318620408
],
[
-0.0019214236183666576,
0.001672412370280419,
-0.000922314045040895
],
[
-0.0010364088318620408,
-0.000922314045040895,
0.004987689806639326
]
] | true
| null | null | null | null | null | 0.000442
| 0.000442
| null |
CO_3674576946220718266035158
|
3674576946220718266035158436517680906842332232004493695279404201986919346808218841535722743349787629786497358380859280533157361294254860866486574843477731
|
3674576946220718266035158436517680906842332232004493695279404201986919346808218841535722743349787629786497358380859280533157361294254860866486574843477731
|
[
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0,
0
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[
0.0136000001803,
3.32470011711,
0
],
[
0.00740000000224,
0.00650000013411,
3.3083999157
]
] |
[
[
0,
0,
0
],
[
1.6627,
1.6656,
1.6542
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_23"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1080692060540673957465841
|
10806920605406739574658417049936451666991824210761962896301470026982092310339546606814985149300909455295786105703909924051953848413859659950954682647066112
| 2025-04-16T16:05:31
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.438768
|
[
[
-0.000554,
0.000069,
0.000378
],
[
0.000554,
-0.000069,
-0.000378
],
[
-0.000093,
0.000039,
0.000372
],
[
0.000093,
-0.000039,
-0.000372
]
] |
[
[
0.017142822859495817,
-0.0011518642676726293,
0.002800646284402454
],
[
-0.0011518642676726293,
0.02042567565594576,
-0.0024323223478658314
],
[
0.002800646284402454,
-0.0024323223478658314,
0.01109373945996354
]
] | true
| null | null | null | null | null | 0.000674
| 0.00053
| null |
CO_8529925818490983347705166
|
8529925818490983347705166546805169453722862359200953989354556823029440008991867899377074220477043686230674641294836996171626200674480705967245167697753136
|
6250747462809520727382275720479869451739133344403848341637078379117285346037358185622965084291497762778937702488359241633304185396544732772914809069675051
|
[
[
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0,
0
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[
0.01070000045,
4.21519994736,
0
],
[
-0.0195000004023,
0.0172000005841,
4.19929981232
]
] |
[
[
2.0863,
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2.0996
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[
2.1013,
2.1076,
0
],
[
4.1876,
2.1162,
2.0996
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_99"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5147725453590098486935412
|
5147725453590098486935412544187016125098683114152292850004692311479634968870185576018756900372352469782519614229881539731154862618188645852226879294125124
| 2025-04-16T19:57:32
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.436613
|
[
[
-0.000254,
-0.000033,
-0.000072
],
[
0.000254,
0.000033,
0.000072
],
[
-0.000254,
-0.000033,
-0.000072
],
[
0.000254,
0.000033,
0.000072
]
] |
[
[
0.016149318161365098,
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],
[
-0.0020005971616284864,
0.020587954893218723,
0.0017018473273180844
],
[
-0.0005124278992350155,
0.0017018473273180844,
0.012292764570591343
]
] | true
| null | null | null | null | null | 0.000266
| 0.000266
| null |
CO_9543592259689363358537617
|
9543592259689363358537617449502404480249340125450262269571412567233991278336573786711007733369410290059047612319804154503820085311872930798018093320527675
|
3683579599438621242579484539355458831556815792326429525677596770846008504892392024754710499965925625511240917258313020979914329744332893563960801618867379
|
[
[
4.18179988861,
0,
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_43"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1081285989647180964481408
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| 2025-04-17T17:45:49
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.436378
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[
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| null | null | null | null | null | 0.000405
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CO_8781834323314272022967320
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1031515978743270799624490
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| 2025-04-16T22:03:29
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.43312
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[
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| null | null | null | null | null | 0.000364
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| null |
CO_1398603356103389161314141
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5173717609633020063001944
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| 2025-04-16T17:58:31
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -345.928661
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CO_1047621614951866196870657
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[
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0,
18.79091
]
] |
[
true,
true,
true
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Ta30
|
Ta
|
A
|
[
"Ta"
] |
[
1
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[
73,
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73,
73,
73,
73,
73,
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73,
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73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_nonrelax_0.4"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1086574522702304188565085
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| 2025-04-16T21:23:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.4397
|
[
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0
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[
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[
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0.0018239187628021091,
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],
[
0.0006822281550046696,
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0.008970334364774173
]
] | true
| null | null | null | null | null | 0.000649
| 0.0006
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CO_1182951124966523370940090
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[
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[
-0.0092,
2.1009,
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_95"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1087297340437559586209627
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| 2025-04-16T17:29:28
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.437214
|
[
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0.00078,
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[
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[
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0.0020082492518168193,
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0.0025558293304488097
],
[
-0.0003229481651914515,
0.0025558293304488097,
0.01240355135757577
]
] | true
| null | null | null | null | null | 0.000805
| 0.000751
| null |
CO_1110856470482918507476043
|
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|
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[
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[
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0
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[
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2.1006,
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],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_7"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1088236502396534300850287
|
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| 2025-04-16T19:07:41
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -19.002205
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
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0,
0
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[
0,
1.0586928232375816,
0
],
[
0,
0,
1.0586928232375816
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1182462720462773432147559
|
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|
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|
[
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0
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[
0,
2.9,
0
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[
0,
0,
2.9
]
] |
[
[
0,
0,
0
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[
1.45,
1.45,
1.45
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_2.9"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1035257382244516164769715
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| 2025-04-16T16:32:15
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DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -46.440293
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CO_9795184619589349399838053
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Ta4
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Ta
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A
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data/MD/5724/MD_4115339512275664497825724.json
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PO_5310517532030146997332526
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| 2025-04-16T21:30:02
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_4623575925208608764222724
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Ta2
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Ta
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A
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data/MD/5724/MD_4115339512275664497825724.json
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PO_5302701371220540544802755
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| 2025-04-17T18:26:41
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_5637018807256879019691645
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Ta30
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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/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5311161846257241337327260
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| 2025-04-16T21:44:51
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
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Ta54
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Ta
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A
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DS_rgtu2lkgv5rq_0
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| 2025-04-16T16:10:10
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DS_rgtu2lkgv5rq_0
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VASP
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A
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DS_rgtu2lkgv5rq_0
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VASP
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DS_rgtu2lkgv5rq_0
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[
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| 2025-04-16T17:03:14
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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Ta
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A
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PO_5428182306053149048541170
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| 2025-04-16T21:37:22
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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Ta4
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A
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PO_5430718614589971936946573
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| 2025-04-17T17:35:57
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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[
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true
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Ta54
|
Ta
|
A
|
[
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[
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] | 54
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5430766269749690039689708
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| 2025-04-16T19:57:50
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.44004
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[
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CO_3761577980350788211818809
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[
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1044087839373670286946487
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| 2025-04-17T18:37:27
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -46.43839
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CO_1250152753351750662730421
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0,
0
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1043630558864992117646718
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| 2025-04-17T18:16:17
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -7.989166
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| null | null | null | null | null | 0
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CO_6503427520990813174096749
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true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5514401168548206141668479
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| 2025-04-17T18:16:17
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690957
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[
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0
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0
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| null | null | null | null | null | 0
| 0
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CO_8255476466155906891219106
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[
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true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1045144170448181212699813
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| 2025-04-16T18:16:41
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.423938
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[
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CO_1126012870262582613328124
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true,
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true
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Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
] |
[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5553114928171755872574699
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| 2025-04-16T17:12:08
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.302158
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CO_1571727213821111187823953
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[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
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[
1
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[
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1046137231109671029380036
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| 2025-04-16T16:26:36
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.896025
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CO_6478840703697556516610022
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] |
[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_110/GSF_110_nonrelax_0.5"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5525314481859098679191876
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| 2025-04-16T18:07:48
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.416957
|
[
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[
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0.024511036729765266
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] | true
| null | null | null | null | null | 0.000634
| 0.000592
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CO_1069721676014177297323557
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Ta4
|
Ta
|
A
|
[
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[
1
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| 1
| 3
|
[
1,
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
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PO_1049154367491887769771706
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| 2025-04-16T21:52:07
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -74.923334
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| null | null | null | null | null | 0
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CO_1076051125178133240223247
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true
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Ta8
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Ta
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A
|
[
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[
1
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[
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1103447414675768894013882
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| 2025-04-16T17:18:25
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -23.687444
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CO_1876918205840084003494337
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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/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5559314557552110018670089
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| 2025-04-16T17:44:41
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -459.216162
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CO_8639617609715539900262685
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[
true,
true,
true
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Ta40
|
Ta
|
A
|
[
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[
1
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[
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73,
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73,
73,
73,
73
] | 40
| 1
| 3
|
[
1,
1,
1
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[
"Surface/111_surface_nonrelax"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5588097528402205558972342
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| 2025-04-16T22:04:30
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.124427
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CO_3708614202395899929821151
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[
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true
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Ta24
|
Ta
|
A
|
[
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[
1
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73,
73,
73,
73,
73,
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73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5590109702376370849216973
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| 2025-04-16T18:31:36
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -69.627817
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CO_1006774973365001164716340
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Ta8
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A
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data/MD/5724/MD_4115339512275664497825724.json
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DS_rgtu2lkgv5rq_0
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VASP
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DFT-PBE
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Ta48
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Ta
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A
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1
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[
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PO_5603894108603290300418888
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| 2025-04-16T15:18:29
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_7144777520176999597065085
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Ta24
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Ta
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A
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| 1
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data/MD/5724/MD_4115339512275664497825724.json
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PO_1108538152687398223910765
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| 2025-04-16T17:24:18
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_7713705447381896354959804
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_1110790413094777245275134
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| 2025-04-16T18:14:48
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -555.968399
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DS_rgtu2lkgv5rq_0
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VASP
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Ta2
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Ta
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A
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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Ta4
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Ta
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A
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1
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PO_5685598075999818921811228
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| 2025-04-17T18:26:41
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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true,
true,
true
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Ta24
|
Ta
|
A
|
[
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[
1
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| 1
| 3
|
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_1121922788743013664911362
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| 2025-04-17T18:37:27
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -46.432233
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[
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true
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_5773460826318904303433194
|
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| 2025-04-16T18:35:01
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689202
|
[
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0.000444,
0,
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0,
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0.0002535051346568744,
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CO_3514484124828141736575643
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0,
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0
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[
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5800038147574684050027383
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| 2025-04-16T20:42:26
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -43.453929
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[
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0,
0
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[
0,
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0
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[
0,
0,
0
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0
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0,
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0
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[
0,
0,
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| null | null | null | null | null | 0
| 0
| null |
CO_1240077879952444375923520
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[
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0,
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0
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0,
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[
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[
1.95,
0,
1.95
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[
0,
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1.95
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[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_3.9"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5827449645849929872704497
|
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| 2025-04-16T19:03:17
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.79264
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[
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0.000184,
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0.0010044772711740222,
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| null | null | null | null | null | 0.40945
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CO_8386626808655586240151737
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2.11284,
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[
4.46043,
1.494,
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[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_110/GSF_110_relax_0.45"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5851111044793785446963730
|
5851111044793785446963730711735689893069562601472580532290643707756837999914387520715229703730767592427423500340169150266544182103102615517530314388201230
| 2025-04-17T17:35:57
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -346.593523
|
[
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0,
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0
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[
-0.00017609793847767023,
0,
0.00010913278706606876
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| null | null | null | null | null | 0.00382
| 0.001837
| null |
CO_3703203119529770918482185
|
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[
3.65364,
0,
18.79091
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[
0.77844,
0,
18.79091
]
] |
[
true,
true,
true
] |
Ta30
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_nonrelax_0.5"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1132378063830314468986627
|
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| 2025-04-16T17:58:31
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690598
|
[
[
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0.000006,
0.000003
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[
0.000861,
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[
[
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0.000667660472704858
],
[
-0.0008735428927312431,
0.000667660472704858,
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]
] | true
| null | null | null | null | null | 0.000861
| 0.000861
| null |
CO_9981464492445226859923888
|
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|
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|
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[
0.0120000001043,
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0
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[
0.00639999983832,
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3.31839990616
]
] |
[
[
0,
0,
0
],
[
1.6773,
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1.6592
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_80"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5881138366451210100953178
|
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| 2025-04-16T21:27:46
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -66.990732
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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[
0,
0,
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-0.1949771803835324,
0
],
[
0,
0,
-0.1949771803835324
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3139421207371051952000913
|
3139421207371051952000913606943106122131294723660043492272240121130228201044259026764094466128016568314681790631105597022207904285127087823690636888553623
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0,
1.675
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[
3.35,
0,
5.025
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] |
[
true,
true,
true
] |
Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_A15/A15_6.7"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1138616560485831433384553
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| 2025-04-16T16:02:27
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.435744
|
[
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0.012245372791798511
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| null | null | null | null | null | 0.000868
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| null |
CO_4360053986122591293765943
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[
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2.0999
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[
0,
0,
0
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_23"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1138966922769775753693775
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| 2025-04-16T15:43:59
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690561
|
[
[
0,
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0.000003
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[
0,
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[
[
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],
[
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0.0018728147452942785,
-0.009680106299551365
]
] | true
| null | null | null | null | null | 0.000423
| 0.000423
| null |
CO_1313390714382496247672971
|
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|
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[
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[
[
0,
0,
0
],
[
1.6732,
1.6547,
1.6621
]
] |
[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_29"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1139291390891001695132064
|
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| 2025-04-16T21:13:40
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690097
|
[
[
0.000004,
0.000435,
0.000438
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[
-0.000004,
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[
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0.0014821774136326233
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0.002157215350124275,
0.0014821774136326233,
-0.0021701852060878606
]
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| null | null | null | null | null | 0.000617
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| null |
CO_3212324882331085244888510
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[
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3.31830000877
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[
[
0,
0,
0
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[
1.6584,
1.6474,
1.6592
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_97"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5939083970468060129089747
|
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| 2025-04-16T21:29:37
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -15.780524
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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0,
0
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[
0,
1.6285351915178816,
0
],
[
0,
0,
1.6285351915178816
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9865041228118222936425058
|
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9865041228118222936425058677441051150807638920857331676521083895796188093221014868284107941936600095196796262041500899875800044143236523813486366968400396
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0
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0,
2.8,
0
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0,
0,
2.8
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] |
[
[
0,
0,
0
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[
1.4,
1.4,
1.4
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_2.8"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5968295921253504419861718
|
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| 2025-04-17T17:45:49
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -9.164691
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
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[
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0,
0
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[
0,
3.407181049286723,
0
],
[
0,
0,
3.407181049286723
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6121966713418931312147132
|
6121966713418931312147132210578465624158039710038513908486769595784391599306639727160524924562272456916993191943177276259681341646455387999038643733008279
|
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|
[
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0
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[
0,
3.3,
0
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[
0,
0,
3.3
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] |
[
[
0,
0,
0
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[
1.65,
1.65,
0
],
[
1.65,
0,
1.65
],
[
0,
1.65,
1.65
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_3.3"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1139418416425708747262857
|
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| 2025-04-16T18:29:07
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.6904
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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[
-0.002159418602845712,
-0.002084476802771232,
-0.005755077112157546
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9153381775088217539856975
|
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|
9153381775088217539856975476312531636017547090429036153629136954502318692560494111069468616625437781169241353090059575033787437599914160671149387416079783
|
[
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[
0.0109999999404,
3.31369996071,
0
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[
0.0155999995768,
0.0151000004262,
3.3273999691
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] |
[
[
0,
0,
0
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[
1.6729,
1.6644,
1.6637
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_87"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5948781517921836587529718
|
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| 2025-04-16T21:04:14
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.438799
|
[
[
0.00025,
0.000338,
-0.000009
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[
-0.000222,
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[
-0.00025,
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0.000009
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[
0.000222,
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0.000011
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[
[
0.014256411998194602,
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[
0.002812798502670549,
0.018096893702969206,
0.000491762262519216
],
[
-0.0018379184677714655,
0.000491762262519216,
0.009825957884805007
]
] | true
| null | null | null | null | null | 0.000421
| 0.000409
| null |
CO_6774726297842576628815783
|
6774726297842576628815783521325878872714559332658644743390575355464997986323899041453045489732034155876838879980407477982292725850693113618917924887731569
|
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|
[
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4.21250009537,
0
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[
0.0132999997586,
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4.21120023727
]
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[
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[
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2.1062,
0
],
[
-0.0034,
2.1043,
2.1056
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_66"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_5990469146180829260271411
|
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| 2025-04-16T21:14:40
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -91.156873
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
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0,
0
],
[
0,
0.3100458610811356,
0
],
[
0,
0,
0.3100458610811356
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8401134606067769137394071
|
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[
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[
0,
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[
0,
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5
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] |
[
[
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[
2.5,
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2.5
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DS_rgtu2lkgv5rq_0
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DS_rgtu2lkgv5rq_0
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VASP
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Ta64
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_112/GSF_112_relax_0.5"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_1153815046420546121138197
|
11538150464205461211381973727412674471836187537502584666578972830384423878242150346031493498816094301398148277649353054098347076233941572999337348843119977
| 2025-04-17T18:06:06
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690599
|
[
[
0,
-0.000002,
0.000434
],
[
0,
0.000002,
-0.000434
]
] |
[
[
-0.0012372855615694677,
-0.0009893540945620071,
-0.00022347723425225003
],
[
-0.0009893540945620071,
-0.0046825923575479,
-0.0009980422752652364
],
[
-0.00022347723425225003,
-0.0009980422752652364,
-0.004381420817696655
]
] | true
| null | null | null | null | null | 0.000434
| 0.000434
| null |
CO_1159494067155433558961520
|
11594940671554335589615202699180053298745816729353404249169937345594385689964096355047148181568739473766167890785019311078810305000264077081178158173699335
|
11594940671554335589615202699180053298745816729353404249169937345594385689964096355047148181568739473766167890785019311078810305000264077081178158173699335
|
[
[
3.30819988251,
0,
0
],
[
0.00719999987632,
3.32559990883,
0
],
[
0.00159999995958,
0.00719999987632,
3.32410001755
]
] |
[
[
0,
0,
0
],
[
1.6585,
1.6664,
1.6621
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_59"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
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