Datasets:
colabfit
/
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation

Dataset card Data Studio Files
xet
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2025-04-16T18:43:44
DS_fgjil336jos6_0
1
VASP
SCAN
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
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2025-04-16T21:22:14
DS_fgjil336jos6_0
1
VASP
SCAN
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
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2025-04-17T17:35:57
DS_fgjil336jos6_0
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VASP
SCAN
-630.70623
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001284562518814431792609
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2025-04-16T18:49:16
DS_fgjil336jos6_0
1
VASP
SCAN
-630.742691
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
null
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PO_4928353429594274887952813
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2025-04-16T15:43:44
DS_fgjil336jos6_0
1
VASP
SCAN
-630.760302
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4938150434584929991753182
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2025-04-16T16:30:10
DS_fgjil336jos6_0
1
VASP
SCAN
-630.475279
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4904933346998275405735147
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2025-04-16T21:27:46
DS_fgjil336jos6_0
1
VASP
SCAN
-630.844564
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4939887372367842291306300
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2025-04-16T17:42:15
DS_fgjil336jos6_0
1
VASP
SCAN
-630.958574
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005169008164913491450461
1005169008164913491450461188549241931673958321977926831695946541978722704299227691148698463603996800702149627152659809157868476693379409337189686268260058
2025-04-16T21:51:00
DS_fgjil336jos6_0
1
VASP
SCAN
-630.664156
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003592110486146696425161
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2025-04-16T20:10:30
DS_fgjil336jos6_0
1
VASP
SCAN
-629.948202
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1003711694775453900902955
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2025-04-16T20:28:37
DS_fgjil336jos6_0
1
VASP
SCAN
-630.607424
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1004050643777238137932709
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2025-04-16T16:05:15
DS_fgjil336jos6_0
1
VASP
SCAN
-630.666627
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004632408172573949883782
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2025-04-16T18:56:45
DS_fgjil336jos6_0
1
VASP
SCAN
-630.018327
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
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PO_4944602050507965807397081
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2025-04-16T18:45:06
DS_fgjil336jos6_0
1
VASP
SCAN
-630.596194
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4940969955322005703421482
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2025-04-16T16:45:25
DS_fgjil336jos6_0
1
VASP
SCAN
-630.546027
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_1006078696087664939851962
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2025-04-17T18:16:17
DS_fgjil336jos6_0
1
VASP
SCAN
-631.099489
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1007969810769959102110678
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2025-04-16T21:29:37
DS_fgjil336jos6_0
1
VASP
SCAN
-630.431328
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1006771645612340591126609
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2025-04-16T21:29:37
DS_fgjil336jos6_0
1
VASP
SCAN
-630.392786
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008940257646817169493181
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2025-04-16T19:01:02
DS_fgjil336jos6_0
1
VASP
SCAN
-630.78393
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
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PO_4982055911647375407772927
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2025-04-16T15:42:59
DS_fgjil336jos6_0
1
VASP
SCAN
-630.304001
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4988869734041978070272244
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2025-04-16T17:50:00
DS_fgjil336jos6_0
1
VASP
SCAN
-631.147958
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4983084602801974821107201
4983084602801974821107201775562918656698997201149469397320877451740181694660554171062942594914931491318026744643473341986838062530105496852264516116602815
2025-04-16T15:44:05
DS_fgjil336jos6_0
1
VASP
SCAN
-630.0323
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1009596552447172452011539
10095965524471724520115392298709966756108621100124605598654842000744899167392770129589990813472371042049491784556561668978614143466737233197196896758249080
2025-04-16T18:06:19
DS_fgjil336jos6_0
1
VASP
SCAN
-630.741958
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1009823682691438392251771
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2025-04-16T20:58:52
DS_fgjil336jos6_0
1
VASP
SCAN
-630.036796
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4433770352705173848563572
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2025-04-16T15:14:08
DS_fgjil336jos6_0
1
VASP
SCAN
-630.832495
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
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PO_4437332929537134990763538
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2025-04-16T18:16:02
DS_fgjil336jos6_0
1
VASP
SCAN
-630.528615
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4439940000566963851530649
4439940000566963851530649985613240124324538863506728487599258782133041826506656375507787490785949296211628176828455965567375079689900699686764855851076336
2025-04-16T21:14:40
DS_fgjil336jos6_0
1
VASP
SCAN
-630.587769
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1010321560169667024532634
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2025-04-16T16:52:33
DS_fgjil336jos6_0
1
VASP
SCAN
-630.378837
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1010875878002241431261901
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2025-04-16T18:04:13
DS_fgjil336jos6_0
1
VASP
SCAN
-630.731977
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1011128078906935921275458
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2025-04-16T17:50:49
DS_fgjil336jos6_0
1
VASP
SCAN
-630.395129
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1011867824149223976011101
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2025-04-16T17:29:32
DS_fgjil336jos6_0
1
VASP
SCAN
-630.727659
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
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PO_1011883629566995688118382
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2025-04-16T15:43:19
DS_fgjil336jos6_0
1
VASP
SCAN
-630.629461
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4460196888059722878479618
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2025-04-16T18:04:40
DS_fgjil336jos6_0
1
VASP
SCAN
-630.473982
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4465748648317357575511287
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2025-04-16T15:43:44
DS_fgjil336jos6_0
1
VASP
SCAN
-630.675474
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4457057651971069915272390
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2025-04-16T18:47:30
DS_fgjil336jos6_0
1
VASP
SCAN
-630.756199
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4452244213655827821252199
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2025-04-16T17:39:34
DS_fgjil336jos6_0
1
VASP
SCAN
-629.797194
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4448087992947129362662103
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2025-04-16T21:37:17
DS_fgjil336jos6_0
1
VASP
SCAN
-630.12434
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4454940918599186881850888
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2025-04-16T21:13:40
DS_fgjil336jos6_0
1
VASP
SCAN
-630.623741
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4453325555954580357343407
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2025-04-16T21:29:37
DS_fgjil336jos6_0
1
VASP
SCAN
-631.123773
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_1012573062793603845608542
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2025-04-16T18:07:55
DS_fgjil336jos6_0
1
VASP
SCAN
-630.44909
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4476822155720556381188585
4476822155720556381188585776551599445815243596349587892001954374966161571319822329488710212140573675850065974428097300397760925975718013748854801596824646
2025-04-16T22:03:29
DS_fgjil336jos6_0
1
VASP
SCAN
-630.677831
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4479976626252637684607390
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2025-04-16T20:19:02
DS_fgjil336jos6_0
1
VASP
SCAN
-630.512743
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1050400753484734476455034
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2025-04-16T16:32:07
DS_fgjil336jos6_0
1
VASP
SCAN
-630.380045
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1050480797062405158569801
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2025-04-16T16:10:20
DS_fgjil336jos6_0
1
VASP
SCAN
-630.802137
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4484820661428986559015733
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2025-04-16T21:04:12
DS_fgjil336jos6_0
1
VASP
SCAN
-630.785876
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4495589708061394775406480
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2025-04-16T20:04:53
DS_fgjil336jos6_0
1
VASP
SCAN
-631.562072
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4529137193504724065597542
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2025-04-16T21:22:14
DS_fgjil336jos6_0
1
VASP
SCAN
-630.281299
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4529461412725107330154152
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2025-04-16T18:47:30
DS_fgjil336jos6_0
1
VASP
SCAN
-630.562121
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1051255984263121209337211
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2025-04-16T20:24:05
DS_fgjil336jos6_0
1
VASP
SCAN
-630.535209
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1052746677286431091377748
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2025-04-16T21:13:01
DS_fgjil336jos6_0
1
VASP
SCAN
-630.951868
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4552117878052509644552013
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2025-04-16T16:01:29
DS_fgjil336jos6_0
1
VASP
SCAN
-630.695529
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1053784442317783393162507
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2025-04-16T16:25:12
DS_fgjil336jos6_0
1
VASP
SCAN
-629.945418
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1053808033171764376884001
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2025-04-16T19:01:02
DS_fgjil336jos6_0
1
VASP
SCAN
-630.295746
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_1052933446742101410475756
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2025-04-16T17:32:29
DS_fgjil336jos6_0
1
VASP
SCAN
-631.16354
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4553497285333161611879013
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2025-04-16T16:04:40
DS_fgjil336jos6_0
1
VASP
SCAN
-630.230303
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4561014092949595350753514
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2025-04-16T21:29:37
DS_fgjil336jos6_0
1
VASP
SCAN
-630.626917
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1054700917677882468010530
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2025-04-16T21:51:46
DS_fgjil336jos6_0
1
VASP
SCAN
-630.454367
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1016726553303034726986281
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2025-04-16T20:21:55
DS_fgjil336jos6_0
1
VASP
SCAN
-630.422557
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4574111935483676740779404
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2025-04-16T18:46:47
DS_fgjil336jos6_0
1
VASP
SCAN
-630.664998
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_4582487725023483264205910
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2025-04-16T15:42:59
DS_fgjil336jos6_0
1
VASP
SCAN
-630.590608
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1054984504911651998450084
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2025-04-16T19:00:55
DS_fgjil336jos6_0
1
VASP
SCAN
-630.568096
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1056526818195723943887207
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2025-04-16T18:22:53
DS_fgjil336jos6_0
1
VASP
SCAN
-630.873102
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1017818376896461205494721
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2025-04-16T20:10:30
DS_fgjil336jos6_0
1
VASP
SCAN
-630.730471
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_4616250668254802760354747
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2025-04-16T21:28:46
DS_fgjil336jos6_0
1
VASP
SCAN
-630.87718
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4621245696854997325141003
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2025-04-16T17:12:12
DS_fgjil336jos6_0
1
VASP
SCAN
-630.338479
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4625405036285441652231414
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2025-04-16T21:38:17
DS_fgjil336jos6_0
1
VASP
SCAN
-630.37256
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4600385885921602297727630
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2025-04-16T20:03:29
DS_fgjil336jos6_0
1
VASP
SCAN
-630.432634
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_4598074730294109254920057
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2025-04-16T21:27:46
DS_fgjil336jos6_0
1
VASP
SCAN
-630.845428
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1059311245623663524704553
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2025-04-17T18:26:41
DS_fgjil336jos6_0
1
VASP
SCAN
-630.447104
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
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PO_1059698126988554561279804
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2025-04-16T18:24:08
DS_fgjil336jos6_0
1
VASP
SCAN
-630.205328
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1018668854356161682120315
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2025-04-16T17:19:02
DS_fgjil336jos6_0
1
VASP
SCAN
-631.175733
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
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PO_4644073632563316693810364
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2025-04-16T17:23:25
DS_fgjil336jos6_0
1
VASP
SCAN
-630.801601
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4648171680511430715647800
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2025-04-16T21:44:51
DS_fgjil336jos6_0
1
VASP
SCAN
-631.562552
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4628012910224070599471930
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2025-04-16T20:15:15
DS_fgjil336jos6_0
1
VASP
SCAN
-630.196692
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4638378619717865737837158
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2025-04-16T17:21:01
DS_fgjil336jos6_0
1
VASP
SCAN
-630.577694
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1019437153981922517642999
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2025-04-16T17:08:55
DS_fgjil336jos6_0
1
VASP
SCAN
-630.437119
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4657721807891261152405909
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2025-04-16T16:21:06
DS_fgjil336jos6_0
1
VASP
SCAN
-630.514057
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4663116300272529437059600
466311630027252943705960026571161947736004760411136504894311492166142003192336078110840486949204052782919210357298151627231657193542692843545838859371469
2025-04-17T17:35:57
DS_fgjil336jos6_0
1
VASP
SCAN
-630.714387
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1060411642129123404394532
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2025-04-16T17:49:49
DS_fgjil336jos6_0
1
VASP
SCAN
-630.920745
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1019763330087709059631906
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2025-04-16T20:49:43
DS_fgjil336jos6_0
1
VASP
SCAN
-630.635038
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1061545267533665063719129
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2025-04-16T21:30:02
DS_fgjil336jos6_0
1
VASP
SCAN
-630.681886
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1061563811955727425112558
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2025-04-16T16:43:28
DS_fgjil336jos6_0
1
VASP
SCAN
-630.810216
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1060634700997452467208942
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2025-04-16T19:57:50
DS_fgjil336jos6_0
1
VASP
SCAN
-630.775691
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
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PO_1060692485910520321544833
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2025-04-16T16:29:51
DS_fgjil336jos6_0
1
VASP
SCAN
-630.772452
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1061073976679383904987259
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2025-04-16T20:26:39
DS_fgjil336jos6_0
1
VASP
SCAN
-630.812336
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1019922282406788126921862
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2025-04-16T18:52:56
DS_fgjil336jos6_0
1
VASP
SCAN
-630.829142
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1020414119949289378679688
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2025-04-16T20:33:59
DS_fgjil336jos6_0
1
VASP
SCAN
-630.226951
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1020764809108845827015601
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2025-04-16T16:26:45
DS_fgjil336jos6_0
1
VASP
SCAN
-630.815048
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4688006488328008174101051
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2025-04-16T21:37:22
DS_fgjil336jos6_0
1
VASP
SCAN
-630.763089
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1021738565900963771295659
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2025-04-16T16:45:25
DS_fgjil336jos6_0
1
VASP
SCAN
-630.798203
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1062195235391598770178089
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2025-04-16T16:20:59
DS_fgjil336jos6_0
1
VASP
SCAN
-630.209873
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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null
null
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PO_1020867677555908575454939
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2025-04-16T21:29:37
DS_fgjil336jos6_0
1
VASP
SCAN
-630.313371
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4708304587573679300085345
4708304587573679300085345582578678476911580968367032964659127196945324487660678289358472888869392243544945424512373269477696119809278162527464683456154890
2025-04-16T17:56:50
DS_fgjil336jos6_0
1
VASP
SCAN
-630.983949
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4717798182202396141311624
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2025-04-16T20:16:22
DS_fgjil336jos6_0
1
VASP
SCAN
-630.265746
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
5
3
[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1022051753500746233713911
10220517535007462337139116014715671831481203396062777195048035750881899658358998906384487344821419832307046611389194300770790308587122165668213254291820709
2025-04-16T15:45:08
DS_fgjil336jos6_0
1
VASP
SCAN
-631.121913
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1022176313473698732350491
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2025-04-16T20:38:45
DS_fgjil336jos6_0
1
VASP
SCAN
-630.6917
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1022184031658877419132979
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2025-04-16T18:33:21
DS_fgjil336jos6_0
1
VASP
SCAN
-630.386547
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1022327309812509231883747
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2025-04-16T18:38:16
DS_fgjil336jos6_0
1
VASP
SCAN
-630.632755
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
5
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[ 1, 1, 1 ]
[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1022477407208072168555566
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2025-04-16T18:39:28
DS_fgjil336jos6_0
1
VASP
SCAN
-629.935999
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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[ "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T15:18:29
DS_fgjil336jos6_0
1
VASP
SCAN
-630.63802
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[ true, true, true ]
Li8Mo2Ni7O32Ti7
Li8Mo2Ni7O32Ti7
A32B8C7D7E2
[ "Li", "Mo", "Ni", "O", "Ti" ]
[ 0.14285714285714285, 0.03571428571428571, 0.125, 0.5714285714285714, 0.125 ]
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56
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[ "LMNTO-SCAN-train-data", "LMNTO-SCAN-validation-data" ]
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data/MD/5202/MD_1086845055867124744315202.json
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