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2025-04-16T16:47:26
DS_v4e6t79tt5xh_0
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2025-04-16T17:45:08
DS_v4e6t79tt5xh_0
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2025-04-16T17:47:40
DS_v4e6t79tt5xh_0
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2025-04-16T20:51:28
DS_v4e6t79tt5xh_0
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In8Se12
In2Se3
A3B2
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1002355785861087593590439
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2025-04-16T22:04:30
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.793907
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1002491093819271665330951
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2025-04-16T17:45:47
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-104.980942
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true
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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30
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1002495432038404272257370
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2025-04-16T18:25:21
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-68.290222
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
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[ "data.061_set.000_18" ]
null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
PO_1000097709788028693067741
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2025-04-16T17:31:22
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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2025-04-16T19:02:01
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-108.934433
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In12Se18
In2Se3
A3B2
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PO_1000348042352059433919680
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2025-04-16T17:42:15
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.316292
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In8Se12
In2Se3
A3B2
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PO_1000389358999569924725140
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2025-04-16T21:17:22
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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null
data/MD/5160/MD_2726573268070736046235160.json
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PO_1000344096412749669008838
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2025-04-16T21:37:17
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.480331
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In8Se12
In2Se3
A3B2
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PO_1000636410884468489725562
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2025-04-16T21:27:46
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.217865
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In8Se12
In2Se3
A3B2
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PO_1000755376436173610668799
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2025-04-16T21:23:51
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.268166
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In8Se12
In2Se3
A3B2
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PO_1000899455726634702730094
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2025-04-16T18:46:05
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1001011528716588395094652
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2025-04-16T16:47:36
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1001196634477793364299461
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2025-04-16T17:10:53
DS_v4e6t79tt5xh_0
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VASP
DFT-PBE
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A3B2
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2025-04-16T18:04:40
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
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A3B2
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PO_1001156966480355077445667
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2025-04-16T17:19:38
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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2025-04-16T17:11:08
DS_v4e6t79tt5xh_0
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In12Se18
In2Se3
A3B2
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2025-04-16T18:07:29
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1001515991057989335040103
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2025-04-16T18:20:07
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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2025-04-16T17:26:14
DS_v4e6t79tt5xh_0
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In12Se18
In2Se3
A3B2
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2025-04-16T18:35:06
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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2025-04-16T17:24:18
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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PO_4910638245007813950300581
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2025-04-17T17:45:49
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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2025-04-16T18:44:20
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-109.031998
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
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null
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2025-04-16T18:28:43
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.400497
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4909534766241346016249325
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2025-04-16T17:57:37
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.117622
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4924514121430568314772112
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2025-04-16T17:55:11
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.176521
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4924019233415540890349629
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2025-04-16T16:56:16
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.225655
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true
null
null
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null
1.229301
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CO_6154736737538350601085839
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
[ 0, 0, 0 ]
[ "init.002_set.003_132" ]
null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
PO_4928975741386180188987611
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2025-04-16T18:39:28
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-101.199532
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
0
[ 0, 0, 0 ]
[ "data.041_set.000_3", "data.035_set.000_3" ]
null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
PO_4927605929789265953795261
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2025-04-16T17:45:46
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.241806
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4927143730723022764874044
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2025-04-16T20:18:47
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-70.061531
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4915394597036961849587391
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2025-04-16T18:05:23
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.713493
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
[ 0, 0, 0 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4914096895383607596788899
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2025-04-16T17:06:11
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.617752
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4914869316421489605708609
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2025-04-16T15:44:31
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.330147
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
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null
null
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PO_4916466478174516506000033
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2025-04-16T17:42:42
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-68.236008
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4917775045841367577647881
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2025-04-16T15:44:09
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.134827
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4916577917248227856646070
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2025-04-16T15:41:29
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-72.100571
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
PO_4917512787047800470109988
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2025-04-16T20:40:07
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-18.095695
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In2Se3
In2Se3
A3B2
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5
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PO_4920041294110563576947972
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2025-04-16T21:27:46
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.110458
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In8Se12
In2Se3
A3B2
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PO_4926603442346604495206565
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2025-04-16T21:51:46
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.400391
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A3B2
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PO_4926422597608921123458396
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2025-04-16T18:59:47
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.371788
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In8Se12
In2Se3
A3B2
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PO_4918556680096314578389821
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2025-04-16T18:53:17
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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30
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data/MD/5160/MD_2726573268070736046235160.json
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PO_4918145521577392966821484
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2025-04-16T16:09:32
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.338921
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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20
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null
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null
null
null
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PO_1002600597222134316055649
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2025-04-16T16:46:17
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.602829
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In8Se12
In2Se3
A3B2
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20
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data/MD/5160/MD_2726573268070736046235160.json
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PO_1002728980930300884347569
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2025-04-16T20:38:45
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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20
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null
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PO_1003098508993866810016979
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2025-04-16T18:56:50
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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2025-04-17T18:06:06
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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2025-04-16T18:10:42
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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2025-04-17T17:56:16
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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30
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1003378611877711075955207
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2025-04-16T15:43:17
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.194496
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1003732447920851219004653
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2025-04-16T21:29:37
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.310776
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1004336476285543538482451
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2025-04-16T17:47:40
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.903305
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true
null
null
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CO_5073875188393381509180423
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1004382304698122941429996
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2025-04-16T21:22:14
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In2Se3
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PO_1004322070598705310212231
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2025-04-16T17:24:18
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
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A3B2
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PO_1004787567708701211544214
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2025-04-17T18:37:27
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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null
null
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PO_1004732835077511151057615
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2025-04-16T20:04:47
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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PO_1004881033602235022036882
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2025-04-16T19:05:56
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1004953188020197672440751
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2025-04-16T21:12:08
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.255867
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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PO_1005061178809091555982545
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2025-04-16T19:57:36
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-98.605263
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In12Se18
In2Se3
A3B2
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PO_1005000858459418270462218
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2025-04-16T15:44:18
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.31823
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In8Se12
In2Se3
A3B2
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data/MD/5160/MD_2726573268070736046235160.json
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null
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PO_1005289420418827198908257
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2025-04-16T20:20:36
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.632607
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In8Se12
In2Se3
A3B2
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PO_1005239367110925580374968
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2025-04-17T18:26:41
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1005392939935023715033110
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2025-04-16T20:28:34
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1005440023997579791533839
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2025-04-16T20:11:54
DS_v4e6t79tt5xh_0
1
VASP
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In8Se12
In2Se3
A3B2
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PO_1005552934918434065452083
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2025-04-16T18:24:08
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_1005791884175813092882686
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2025-04-16T20:38:45
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
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A3B2
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PO_1005685593187078733451445
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2025-04-16T18:07:55
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
In2Se3
A3B2
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PO_4946943148083991337552465
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2025-04-16T21:51:46
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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2025-04-16T20:43:06
DS_v4e6t79tt5xh_0
1
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DFT-PBE
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In8Se12
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A3B2
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2025-04-16T18:47:34
DS_v4e6t79tt5xh_0
1
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In8Se12
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A3B2
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2025-04-16T18:32:22
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In12Se18
In2Se3
A3B2
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30
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4952073505737700208474252
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2025-04-16T20:21:52
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.430305
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4960785069661947932260364
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2025-04-16T17:35:02
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.533531
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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20
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null
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null
null
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PO_4960231569215249892987473
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2025-04-16T18:55:55
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-68.730301
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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20
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data/MD/5160/MD_2726573268070736046235160.json
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null
null
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PO_4951008853400271411726053
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2025-04-16T18:34:37
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In2Se3
A3B2
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PO_4951544467098625248949988
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2025-04-16T18:04:40
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.659294
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In8Se12
In2Se3
A3B2
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PO_4964025050150793996276709
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2025-04-16T18:21:55
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.466766
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In8Se12
In2Se3
A3B2
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20
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null
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PO_4964530905529112064328798
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2025-04-16T20:04:32
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.176506
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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20
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PO_4966851560994691952234654
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2025-04-16T17:18:55
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.175751
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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2025-04-16T17:20:02
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-99.917885
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[ true, true, true ]
In12Se18
In2Se3
A3B2
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PO_4966591068034541237721617
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2025-04-16T16:51:35
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.562363
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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null
null
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PO_4942053605472843091450304
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2025-04-16T21:23:51
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
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A3B2
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PO_4942835620130255530795966
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2025-04-16T17:47:42
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In2Se3
A3B2
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PO_4943516299210134679681353
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2025-04-16T15:18:29
DS_v4e6t79tt5xh_0
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In8Se12
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A3B2
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PO_4946731468549579293621335
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2025-04-16T16:56:02
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
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In8Se12
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A3B2
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2025-04-16T16:08:59
DS_v4e6t79tt5xh_0
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4957915287191170772709346
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2025-04-16T17:50:49
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-68.489723
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
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20
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null
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null
null
null
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PO_4958504477224312923350144
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2025-04-16T21:14:40
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-70.769775
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_4958267573399019442057140
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2025-04-16T18:54:02
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-103.013336
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
0
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[ "data.036_set.000_69", "data.042_set.000_69" ]
null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
{"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"}
PO_4963969396880996912808945
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2025-04-16T18:57:59
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.523849
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In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
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null
null
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PO_1005621906277312585158938
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2025-04-16T18:59:53
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.95578
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1005960325163501447890281
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2025-04-16T18:49:16
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-66.541557
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
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20
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1006153011260368742900253
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2025-04-16T22:03:29
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-71.203369
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[ true, true, true ]
In8Se12
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
20
2
0
[ 0, 0, 0 ]
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null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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PO_1006383752816371980257329
10063837528163719802573290443608386033657437705561523737153512332354189514585322006990448207370989007567645531693732435109023801654302887061946182467830523
2025-04-16T21:43:25
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-63.632065
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In8Se12
In2Se3
A3B2
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PO_1006459747159038318101103
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2025-04-16T15:45:08
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-67.193855
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In8Se12
In2Se3
A3B2
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PO_4965146740549498826286672
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2025-04-17T17:35:57
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-65.229469
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In8Se12
In2Se3
A3B2
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PO_4967678733207998256877840
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2025-04-16T20:04:36
DS_v4e6t79tt5xh_0
1
VASP
DFT-PBE
-104.051369
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[ true, true, true ]
In12Se18
In2Se3
A3B2
[ "In", "Se" ]
[ 0.4, 0.6 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
0
[ 0, 0, 0 ]
[ "data.036_set.000_27", "data.042_set.000_27" ]
null
data/MD/5160/MD_2726573268070736046235160.json
null
null
null
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