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list | property_metadata_path
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1034263865899423303221392
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| 2025-04-16T18:33:20
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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FeO2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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[
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14.3398784
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[
true,
true,
true
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HAlAu2Ba2CaClCo2CuF2Fe2In3MgMoNa3Ni2OPRh2Ru2Sn
|
AlAu2Ba2CaClCo2CuF2Fe2HIn3MgMoNa3Ni2OPRh2Ru2Sn
|
A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
|
[
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"Fe",
"H",
"In",
"Mg",
"Mo",
"Na",
"Ni",
"O",
"P",
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[
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0.09375,
0.0625,
0.03125,
0.03125,
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45,
9,
9,
8,
27,
27,
12,
42,
20,
13
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1954"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5241903112720745687896964
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| 2025-04-16T18:47:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -42.128493
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[
0.23330996,
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] |
[] | null | null | null | null | null | null | 3.149237
| 1.596396
| null |
CO_4320827901971588189581099
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[
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[
true,
true,
true
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Au2CaCrCuInK3LiMnNa2PdSV
|
Au2CaCrCuInK3LiMnNa2PdSV
|
A3B2C2DEFGHIJKL
|
[
"Au",
"Ca",
"Cr",
"Cu",
"In",
"K",
"Li",
"Mn",
"Na",
"Pd",
"S",
"V"
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[
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0.0625,
0.1875,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625
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19,
19,
19,
79,
79,
29,
24,
49,
46,
25,
11,
11,
20,
3
] | 16
| 12
| 3
|
[
1,
1,
1
] |
[
"hme21_test_946"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5243910254829042924232833
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| 2025-04-16T17:19:41
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -29.693825
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[
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[] | null | null | null | null | null | null | 7.565674
| 2.147839
| null |
CO_4012186417966473216580021
|
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[
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[
true,
true,
true
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Cu32
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_473"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1088983569298698505544143
|
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| 2025-04-16T20:33:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -120.046121
|
[
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[] | null | null | null | null | null | null | 1.96493
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CO_1019982456234085453614259
|
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[
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] |
[
true,
true,
true
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Al8K8Pd8Pt8
|
AlKPdPt
|
ABCD
|
[
"Al",
"K",
"Pd",
"Pt"
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[
0.25,
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78,
78,
78,
19,
19,
19,
19,
19,
19,
19,
19
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2274"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Ru28V4
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Ru7V
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A7B
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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Ag3Au2CCoCrF3Fe2IrLiMnMo2NiOPbPtScSn3Ti2VZn3
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PO_5272585030757921946971835
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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C3AuCuKMnNaPt2RhSiSnTiZn2
|
AuC3CuKMnNaPt2RhSiSnTiZn2
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A3B2C2DEFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5274564584594796555524156
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_7352259086101850321140109
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A
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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DFT-PBE
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[
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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A7B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5285277098495941639801147
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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C3AgAu2Ca2Cl2CoCr2Cu3F2In3MgMnNiO2PbPdSc2Sn2
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AgAu2C3Ca2Cl2CoCr2Cu3F2In3MgMnNiO2PbPdSc2Sn2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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Ir28Li4
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Ir7Li
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A7B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5304456351702553381617964
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| 2025-04-16T21:27:46
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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Cu4V28
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CuV7
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A7B
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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true,
true,
true
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Co8Na8Sc8Zn8
|
CoNaScZn
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ABCD
|
[
"Co",
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[
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30,
30,
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30,
30,
30,
30,
30
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| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1515"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1036463688368555697074305
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| 2025-04-16T16:05:31
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DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 7.717612
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CO_1585656249622895881737630
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true,
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true
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Ag2Cu4K4Li2Mn2N2Pd4Pt2Rh2Si2Sn2V2Zn2
|
AgCu2K2LiMnNPd2PtRhSiSnVZn
|
A2B2C2DEFGHIJKLM
|
[
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7
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| 13
| 3
|
[
1,
1,
1
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[
"hme21_test_862"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1092125830478992773595293
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| 2025-04-16T17:19:09
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 1.815031
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CO_2487425618891664942651267
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true
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Cr8Mg8S8Zn8
|
CrMgSZn
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ABCD
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[
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[
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12,
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12,
12,
12
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_205"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1092208823562517069640694
|
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| 2025-04-16T17:43:28
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -80.623612
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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CO_2685617800801457551010473
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Pd16Zn16
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PdZn
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AB
|
[
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[
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| 3
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5323300535422399259730993
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| 2025-04-16T20:35:19
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -96.720449
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[] | null | null | null | null | null | null | 2.000002
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CO_4290208240357387237564614
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[
true,
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true
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Mg16V16
|
MgV
|
AB
|
[
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[
0.5,
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23,
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| 2
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|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5298272207132622484064617
|
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| 2025-04-16T17:59:02
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -36.749773
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[
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[] | null | null | null | null | null | null | 2.038804
| 1.324156
| null |
CO_1339094293256310542915379
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[
true,
true,
true
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AlCrIrNaPPtRhRu
|
AlCrIrNaPPtRhRu
|
ABCDEFGH
|
[
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"Cr",
"Ir",
"Na",
"P",
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[
0.125,
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0.125,
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[
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78,
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77,
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11,
44
] | 8
| 8
| 3
|
[
1,
1,
1
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[
"hme21_test_2270"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_5301130281021063230446543
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| 2025-04-16T18:28:12
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -167.991857
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[
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[
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[] | null | null | null | null | null | null | 4.009693
| 1.325878
| null |
CO_8279228302167972614907865
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V32
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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Mg32
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DS_cpgyq72fs7uk_0
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DFT-PBE
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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Pt16Si16
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PtSi
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1093304708138778989093815
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Mg16Pd16
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MgPd
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1093655296150143177272446
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| 2025-04-16T21:52:07
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 4.056081
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CO_1134017956443651517812340
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Ba2Cr2Fe2K4Mg4Na2Ni2P2Pt2Ru2S2V6
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BaCrFeK2Mg2NaNiPPtRuSV3
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A3B2C2DEFGHIJKL
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| 12
| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1093729217544501901076636
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| 2025-04-16T15:18:28
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 7.051272
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CO_6614261984834659170166675
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true,
true,
true
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Ca16O16
|
CaO
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AB
|
[
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[
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0.5
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8,
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8,
8,
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8,
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8
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_265"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1037315909170601183907249
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| 2025-04-16T15:45:08
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 11.050054
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CO_6123449768538225519525085
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[
true,
true,
true
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H8Mo8Rh8Sn8
|
HMoRhSn
|
ABCD
|
[
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"Mo",
"Rh",
"Sn"
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[
0.25,
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1,
1,
1,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_1739"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1093980584521151973505483
|
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| 2025-04-16T17:48:04
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -125.280126
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[
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[
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[] | null | null | null | null | null | null | 6.780523
| 2.598811
| null |
CO_1072864329132644809763386
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[
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[
true,
true,
true
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Ag3AuBaF3In2K2Mn2MoNNi2OPPdPtRuS3ScSi2Zn3
|
Ag3AuBaF3In2K2Mn2MoNNi2OPPdPtRuS3ScSi2Zn3
|
A3B3C3D3E2F2G2H2I2JKLMNOPQRS
|
[
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42,
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79,
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21
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| 19
| 3
|
[
1,
1,
1
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[
"hme21_test_155"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1036731528926335365633646
|
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| 2025-04-16T21:38:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -26.112343
|
[
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[
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0.12321846
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[] | null | null | null | null | null | null | 2.407319
| 1.252502
| null |
CO_8430975101556312395278200
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[
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2.50724417
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] |
[
true,
true,
true
] |
Co2MgMnMoRhSSi
|
Co2MgMnMoRhSSi
|
A2BCDEFG
|
[
"Co",
"Mg",
"Mn",
"Mo",
"Rh",
"S",
"Si"
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[
0.25,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
27,
27,
42,
14,
16,
45,
25,
12
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1693"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5336066941312729634415266
|
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| 2025-04-16T17:04:26
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -157.879303
|
[
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[
0.03578484,
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[] | null | null | null | null | null | null | 7.102147
| 2.096546
| null |
CO_3405389512744313975146263
|
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[
1.08143904,
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7.87533595
]
] |
[
true,
true,
true
] |
Co8Cr8O8Sn8
|
CoCrOSn
|
ABCD
|
[
"Co",
"Cr",
"O",
"Sn"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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24,
24,
24,
24,
24,
24,
24,
50,
50,
50,
50,
50,
50,
50,
50,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_949"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5326919756260503331948114
|
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| 2025-04-16T20:11:56
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.753464
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[
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[
0.34834712,
0.0292126,
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]
] |
[] | null | null | null | null | null | null | 0.819515
| 0.431123
| null |
CO_1069001710906998503302486
|
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|
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[
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5.550336
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[
5.67069096,
3.2827821,
7.16075272
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] |
[
true,
true,
true
] |
AgCrKLi2MnNZn
|
AgCrKLi2MnNZn
|
A2BCDEFG
|
[
"Ag",
"Cr",
"K",
"Li",
"Mn",
"N",
"Zn"
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[
0.125,
0.125,
0.125,
0.25,
0.125,
0.125,
0.125
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[
30,
3,
3,
7,
24,
47,
19,
25
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2151"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5339586720990209980086704
|
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| 2025-04-16T17:50:49
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -78.22164
|
[
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[
0.2825642,
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]
] |
[] | null | null | null | null | null | null | 3.709134
| 1.790588
| null |
CO_9241736542707022503118291
|
9241736542707022503118291407337752488893176404621360590764654931176315902000759109715188686626866273764863584663811684033107554196582356845401661804687852
|
3974985539159508297388539064058521389620143125887100376383700212431097885872928729446074919297895518090637475906494516714551942396541317897832072939336115
|
[
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[
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[
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1.22850665
],
[
2.09456807,
2.40067268,
2.30690425
]
] |
[
true,
true,
true
] |
BaCl2CoCuIrMnO2PbPdPtRuScTiZn
|
BaCl2CoCuIrMnO2PbPdPtRuScTiZn
|
A2B2CDEFGHIJKLMN
|
[
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"Cl",
"Co",
"Cu",
"Ir",
"Mn",
"O",
"Pb",
"Pd",
"Pt",
"Ru",
"Sc",
"Ti",
"Zn"
] |
[
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0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
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[
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29,
82,
21,
44,
77,
8,
8,
17,
17,
22,
56,
25,
30,
27,
46
] | 16
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1698"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5348741801028816451416923
|
5348741801028816451416923702974294872332082946318486532800885639072422110288685526118527687200072397000497584451389287693826952308630587359705745288700242
| 2025-04-17T17:45:49
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -122.905555
|
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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Ag2Al3BaCo2CrCu2F2FeKLi2MgMn2PPd3RuS2ScTiV2Zn
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A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Fe32
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Fe
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A
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| 1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5350458950943539329730621
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| 2025-04-16T17:13:47
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.562495
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CO_7852166520698583219318719
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H8In16Pt8
|
HIn2Pt
|
A2BC
|
[
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[
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| 3
| 3
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[
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1037422962027684846361868
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| 2025-04-16T21:12:44
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:56:50
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CHBaCaCl2FeNa
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BaCCaCl2FeHNa
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5368325776949873661169131
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| 2025-04-16T16:47:26
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -128.771499
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Ag2Ba6Cl2Cr2F2Ir2Li2Ni2P2Si6Sn2Ti2
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AgBa3ClCrFIrLiNiPSi3SnTi
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A3B3CDEFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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Mn16Ti16
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MnTi
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1038562737458787738467416
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| 2025-04-16T20:33:11
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1293860364299880020819277
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H2Ca2Cr2F2Fe2In2Na2Ni2P2Pb2S2Si4Sn2Zn4
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CaCrFFeHInNaNiPPbSSi2SnZn2
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| 14
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1095644509509930767733339
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| 2025-04-16T18:57:08
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.746037
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CO_1246761576828020108617471
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true
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Co8Cu8Rh8S8
|
CoCuRhS
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ABCD
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[
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[
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16,
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16,
16,
16
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1095643678654547503770816
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| 2025-04-16T17:55:48
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -160.338563
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[] | null | null | null | null | null | null | 9.071143
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CO_7139068208397351397800603
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true
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Fe10O20
|
FeO2
|
A2B
|
[
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8,
8,
8,
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8
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1096182066006945815940844
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| 2025-04-16T17:10:24
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 8.274586
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CO_6600373453012217551667574
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[
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[
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true,
true
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Au8Ba8Mo8Ru8
|
AuBaMoRu
|
ABCD
|
[
"Au",
"Ba",
"Mo",
"Ru"
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[
0.25,
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79,
79,
56,
56,
56,
56,
56,
56,
56,
56
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_236"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5386540258014709856131759
|
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| 2025-04-16T17:55:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -130.210908
|
[
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CO_1109450203385521764880220
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AgCaCo2CrCuIr2Mg5Mo2NaO2Pd4PtRuSi2Sn2TiVZn2
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AgCaCo2CrCuIr2Mg5Mo2NaO2Pd4PtRuSi2Sn2TiVZn2
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A5B4C2D2E2F2G2H2I2JKLMNOPQR
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 2.853206
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C3HAlAu2CaCl2Cr2Cu2FLiMgMnMoO2P2PbPdPt2ScSiSnVZn
|
AlAu2C3CaCl2Cr2Cu2FHLiMgMnMoO2P2PbPdPt2ScSiSnVZn
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A3B2C2D2E2F2G2H2IJKLMNOPQRSTUVW
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| 23
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1098255380308673918840673
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| 2025-04-16T17:34:29
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -56.206205
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[
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[] | null | null | null | null | null | null | 9.632906
| 5.484224
| null |
CO_5355407549159782074240579
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true
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CHAg2FFeInMgMn3NiPdRhRuSn
|
Ag2CFFeHInMgMn3NiPdRhRuSn
|
A3B2CDEFGHIJKLM
|
[
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| 13
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1098207720110048937660146
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| 2025-04-16T18:25:21
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -51.886191
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AuCaIrKMg2Mo2NNa2NiPPbSiSn
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AuCaIrKMg2Mo2NNa2NiPPbSiSn
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A2B2C2DEFGHIJKLM
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AgCrCuFInNiPtV
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AgCrCuFInNiPtV
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ABCDEFGH
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T18:03:02
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Fe10O20
|
FeO2
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A2B
|
[
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1039154142905626401485701
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| 2025-04-16T15:43:59
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 2.226915
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CO_9103653638900465918851048
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true
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CAlBaCrNSnVZn
|
AlBaCCrNSnVZn
|
ABCDEFGH
|
[
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| 8
| 3
|
[
1,
1,
1
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[
"hme21_test_926"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1039277725127465544010443
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| 2025-04-16T15:44:05
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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true
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Mn8Pd8Ti16
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MnPdTi2
|
A2BC
|
[
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[
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| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5393564447105265130254678
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| 2025-04-16T21:38:17
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.873456
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CO_9643539924157153662229055
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In4Rh28
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InRh7
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A7B
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5393189363220522407152040
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| 2025-04-16T18:08:08
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.184657
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CO_1312264982250718483706521
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ClInMgO2RhScSi
|
ClInMgO2RhScSi
|
A2BCDEFG
|
[
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| 7
| 3
|
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5405538371269657532735502
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| 2025-04-16T18:08:08
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -145.383592
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Fe10O20
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FeO2
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A2B
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| 2
| 3
|
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5406093224955063279188287
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| 2025-04-16T17:50:00
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -158.871861
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[] | null | null | null | null | null | null | 8.903251
| 2.198589
| null |
CO_8831082285479269580396829
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[
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true
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CHAgAuCa2Co3Cr3FIrLiMgNNaNiORh3SSc3Sn3Ti2
|
AgAuCCa2Co3Cr3FHIrLiMgNNaNiORh3SSc3Sn3Ti2
|
A3B3C3D3E3F2G2HIJKLMNOPQRST
|
[
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28,
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6,
47,
3
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| 20
| 3
|
[
1,
1,
1
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[
"hme21_test_201"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1039875062975766793938341
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| 2025-04-17T18:48:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -138.050519
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[
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[] | null | null | null | null | null | null | 12.202129
| 2.888761
| null |
CO_1316904907110654595975367
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[
true,
true,
true
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C2Ag2Ba2Ca2Cu2Fe2Li2N2O4P2Ru2Sn2Ti4Zn2
|
AgBaCCaCuFeLiNO2PRuSnTi2Zn
|
A2B2CDEFGHIJKLMN
|
[
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15,
15,
47,
47,
50,
50,
29,
29
] | 32
| 14
| 3
|
[
1,
1,
1
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[
"hme21_test_721"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1039871890944014830457474
|
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| 2025-04-16T21:37:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -24.360612
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[
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[
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] |
[] | null | null | null | null | null | null | 5.631268
| 2.135416
| null |
CO_2166879753592363029880222
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[
true,
true,
true
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ClCuFIrOSiTiZn
|
ClCuFIrOSiTiZn
|
ABCDEFGH
|
[
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"F",
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[
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77,
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17,
22
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_904"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_5419995911154128985384344
|
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| 2025-04-16T21:37:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -32.878632
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[
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[
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[] | null | null | null | null | null | null | 2.588123
| 1.520972
| null |
CO_9281064184339575634237237
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[
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true
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CaClCrIrPRhSiV
|
CaClCrIrPRhSiV
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ABCDEFGH
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[
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| 3
|
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5424896194865898779301673
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Mo8Ni8Pb8Pt8
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MoNiPbPt
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ABCD
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[
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PO_5437499466982334618209382
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| 2025-04-16T17:30:41
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 9.337542
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CO_3276573493856711695144510
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C2Al2Au2Ba2Cr2F2In2Mg2Mn2N2Na2O2Pt2Si2Sn2V2
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AlAuBaCCrFInMgMnNNaOPtSiSnV
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ABCDEFGHIJKLMNOP
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| 16
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5433315266740010449958783
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| 2025-04-17T17:35:57
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_4010252546085131575051565
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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BaCuF2MgMn4NNiP2PbRhSn
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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Cr8Fe8P8Zn8
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Co8O16Sc8
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CoO2Sc
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A2BC
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5444941111313516101034635
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| 2025-04-17T18:37:27
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_cpgyq72fs7uk_0
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C4H2Cu2Fe2Mg2Mn2Na2O4P2Pb2Ti2V2Zn4
|
C2CuFeHMgMnNaO2PPbTiVZn2
|
A2B2C2DEFGHIJKLM
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[
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| 13
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.264084
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CO_1335579704120537729266624
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true
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C2H2AlAuBa3Ca2ClCoCrIn3LiMgMn3MoNi2OPbRhS2Ti2
|
AlAuBa3C2Ca2ClCoCrH2In3LiMgMn3MoNi2OPbRhS2Ti2
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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[
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17
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| 20
| 3
|
[
1,
1,
1
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[
"hme21_test_976"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5431674121061054545862679
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| 2025-04-16T17:26:14
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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[
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[] | null | null | null | null | null | null | 10.92374
| 2.901448
| null |
CO_5030688811072666566065599
|
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[
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true,
true
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Cr8In8O8Si8
|
CrInOSi
|
ABCD
|
[
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[
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49,
49,
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49,
49,
49,
49,
49
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2472"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1041346284689579291809761
|
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| 2025-04-16T20:09:39
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -218.651727
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[
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CO_3424220542301055029893996
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Ir8Rh8Ti8V8
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IrRhTiV
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ABCD
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1102764114557009878483830
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_4285964003571418213350439
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true
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Cu8K8Mo8P8
|
CuKMoP
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ABCD
|
[
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[
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| 4
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1100996952961817765632930
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| 2025-04-16T17:06:57
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.64321
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CO_1338013294253881927528429
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C3Ag2AlAuBaCa2CoK2LiMoN2Na3NiOP2Pb2RhSSiTi3
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Ag2AlAuBaC3Ca2CoK2LiMoN2Na3NiOP2Pb2RhSSiTi3
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A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T19:02:16
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1102920751396427432910319
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| 2025-04-16T17:19:33
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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PO_1100783127695248420055677
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| 2025-04-16T20:04:47
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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H2Ag2Al2Cr2F4Li2Mn2Na4O2P4Pt2Ru4
|
AgAlCrF2HLiMnNa2OP2PtRu2
|
A2B2C2D2EFGHIJKL
|
[
"Ag",
"Al",
"Cr",
"F",
"H",
"Li",
"Mn",
"Na",
"O",
"P",
"Pt",
"Ru"
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1,
78,
78,
25,
25
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| 12
| 3
|
[
1,
1,
1
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[
"hme21_test_458"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1042210457415184625781294
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| 2025-04-16T15:43:59
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 15.58684
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CO_1199985707820229968382535
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[
true,
true,
true
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C28Mn4
|
C7Mn
|
A7B
|
[
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[
0.875,
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6,
25,
25,
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25
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| 2
| 3
|
[
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1
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[
"hme21_test_29"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5470549946844108631213735
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| 2025-04-16T21:35:56
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.641874
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CO_4258719827980614671940269
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[
true,
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true
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Ag4Ba2Co2Cu2F2Ir2K2Li2Mg2Pb2Pd4Pt2Ru2Sc2
|
Ag2BaCoCuFIrKLiMgPbPd2PtRuSc
|
A2B2CDEFGHIJKLMN
|
[
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27,
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19,
77,
77,
82,
82
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| 14
| 3
|
[
1,
1,
1
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[
"hme21_test_1777"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5479477022075066669896466
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| 2025-04-16T16:49:28
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -135.27209
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[
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[] | null | null | null | null | null | null | 3.125151
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CO_1009643300116587800510274
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],
[
4.51257576,
1.22706813,
0.52895612
],
[
3.46487214,
6.32003381,
3.39845343
],
[
6.9215483,
7.19501552,
7.72436834
],
[
8.4259032,
1.31572417,
5.69831337
],
[
6.08209114,
7.23972665,
4.71778798
],
[
2.32636087,
1.31236318,
2.15106162
],
[
3.46417958,
4.93295695,
1.26674821
],
[
8.64892494,
5.72550088,
1.84009188
],
[
4.23299712,
0.00856398,
7.5650351
],
[
8.44086883,
1.98300714,
0.79506865
],
[
6.37287939,
3.71056083,
2.39660846
],
[
5.76814718,
2.86389796,
5.79556806
],
[
3.32409783,
2.50476987,
6.38629455
],
[
2.31757627,
4.10413291,
7.66918821
],
[
3.67956142,
6.62129151,
7.43519779
],
[
5.10245824,
4.82774512,
8.25515293
],
[
3.4095945,
3.01354363,
3.08045179
],
[
0.72741962,
7.70713715,
4.14952437
],
[
6.5279933,
6.40317489,
2.23219146
]
] |
[
true,
true,
true
] |
Al2Cl2Co2Cr2Fe4K2Li2Ni2Pb2Pt2Ru2S2Sn2Ti4
|
AlClCoCrFe2KLiNiPbPtRuSSnTi2
|
A2B2CDEFGHIJKLMN
|
[
"Al",
"Cl",
"Co",
"Cr",
"Fe",
"K",
"Li",
"Ni",
"Pb",
"Pt",
"Ru",
"S",
"Sn",
"Ti"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125
] |
[
24,
24,
22,
22,
22,
22,
26,
26,
26,
26,
78,
78,
28,
28,
82,
82,
19,
19,
3,
3,
13,
13,
50,
50,
16,
16,
44,
44,
27,
27,
17,
17
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_14"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
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