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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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[
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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_41"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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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,
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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 |
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|
PO_5514401168548206141668479
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| 2025-04-17T18:16:17
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -23.690957
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| null | null | null | null | null | 0
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CO_8255476466155906891219106
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Ta2
|
Ta
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A
|
[
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[
1
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73,
73
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| 1
| 3
|
[
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"}
|
PO_1045144170448181212699813
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| 2025-04-16T18:16:41
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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Ta4
|
Ta
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A
|
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[
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|
[
1,
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[
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data/MD/5724/MD_4115339512275664497825724.json
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PO_5553114928171755872574699
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| 2025-04-16T17:12:08
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -279.302158
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Ta24
|
Ta
|
A
|
[
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[
1
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[
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] | 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_1046137231109671029380036
|
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| 2025-04-16T16:26:36
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.896025
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[
true,
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true
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Ta24
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
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73,
73,
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73,
73,
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73,
73,
73,
73,
73,
73,
73,
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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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. Ta Linear JCP2014. ColabFit, 2023. https://doi.org/10.60732/da9afef7
Cite this dataset
Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. Ta Linear JCP2014. ColabFit, 2023. https://doi.org/10.60732/da9afef7This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_rgtu2lkgv5rq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ta Linear JCP2014
Description
This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Phys. 285 (2015) 316-330.
Dataset authors
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott, Stephen M. Foiles, Garritt J. Tucker
Publication
https://doi.org/10.1016/j.jcp.2014.12.018
Original data link
https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014
License
GPL-2.0-only
Number of unique molecular configurations
363
Number of atoms
4224
Elements included
Ta
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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