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] | C2H4Al96Cr4Mn4O2 | Al48CCr2H2Mn2O | A48B2C2D2EF | [
"Al",
"C",
"Cr",
"H",
"Mn",
"O"
] | [
0.8571428571428571,
0.017857142857142856,
0.03571428571428571,
0.03571428571428571,
0.03571428571428571,
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... | 112 | 6 | 0 | [
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0,
0
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PO_1000981907025324950349505 | 10009819070253249503495053228877699033350138496499032255952970111408060488719527562363962759021364186817112494125213274510311664504877953604756399172508253 | 2025-04-17T18:48:22 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -0.694769 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4035501831749644186912411 | 4035501831749644186912411575972046761113027161457125479818405096603523863207990162145664872679634633692952073432405157504242530540311439236369568478281007 | 9622419194855355836542280328610247049132534160183575714510112349675859680372781626548048735418098754246583691391162277396733968601360360017942673987204080 | [
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[
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33.04252243041992
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[
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[
7.476291656494141,
7.6406097412109375,
20.552221298217773
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... | [
true,
true,
true
] | CH3Cl36Fe18O | CCl36Fe18H3O | A36B18C3DE | [
"C",
"Cl",
"Fe",
"H",
"O"
] | [
0.01694915254237288,
0.6101694915254238,
0.3050847457627119,
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... | 59 | 5 | 0 | [
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0
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[
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42.42281723022461
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[
12.803573608398438,
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24.042741775512695
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... | [
true,
true,
true
] | Cl36ORb12Tc6 | Cl36ORb12Tc6 | A36B12C6D | [
"Cl",
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0.6545454545454545,
0.01818181818181818,
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... | 55 | 4 | 0 | [
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0
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[
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[
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... | [
true,
true,
true
] | C2H3Sc24Si24 | C2H3Sc24Si24 | A24B24C3D2 | [
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0.4528301886792453,
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14,
14,
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14,
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6,
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1,
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1
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[
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[
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... | [
true,
true,
true
] | C2H33Fe32OTi32 | C2Fe32H33OTi32 | A33B32C32D2E | [
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... | 100 | 5 | 0 | [
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[
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[
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24.122211456298828
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[
... | [
true,
true,
true
] | C2H2OPt24Ti72 | C2H2OPt24Ti72 | A72B24C2D2E | [
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"Pt",
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] | [
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... | 101 | 5 | 0 | [
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[
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[
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[
... | [
true,
true,
true
] | C2H4As24Cu36OS54 | As24C2Cu36H4OS54 | A54B36C24D4E2F | [
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] | [
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[
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[
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15.463857650756836
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[
... | [
true,
true,
true
] | CH4Ag36Au36N2O | Ag36Au36CH4N2O | A36B36C4D2EF | [
"Ag",
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... | 80 | 6 | 0 | [
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] | [
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[
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true
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3.7... | [
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[
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true
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[
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true,
true
] | C2H5Ga16Hf16Zn32 | C2Ga16H5Hf16Zn32 | A32B16C16D5E2 | [
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true,
true,
true
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"Cl",
"H",
"O",
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[
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true
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[
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[
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[
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[
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5.147919654846191,
11.681172370910645
],
[
4.6418986320495605,
1.4039782285690308,
18.403818130493164
],
[
2.3209493160247803,
0.46799278259277344,
16.27996826171875
],
... | [
true,
true,
true
] | C2H6Ag16N2OZr32 | Ag16C2H6N2OZr32 | A32B16C6D2E2F | [
"Ag",
"C",
"H",
"N",
"O",
"Zr"
] | [
0.2711864406779661,
0.03389830508474576,
0.1016949152542373,
0.03389830508474576,
0.01694915254237288,
0.5423728813559322
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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47,
47,
40,
40,
40,
40,
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40,
40,
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40,
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
6,
6,
1,
1,
... | 59 | 6 | 0 | [
0,
0,
0
] | [
"ocp100k_28038",
"ocp_all_28038"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002717874578445772646874 | 10027178745784457726468749647608017080412166102094233113449336145142518441519611832554116754079618435256330299506850084668140058347737380716228561466581105 | 2025-04-16T19:49:43 | DS_armtbsouma25_0 | 1 | VASP | DFT-rPBE | -2.734826 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4454078009939995842618967 | 4454078009939995842618967508493779591077739275220416217884627276417880687086723560720197826047533782371886708033729827048486690457726426611299299920764151 | 3074464469783778661621879339793693235107271538334045512503882323513484700665285879613118623630642057836620172365396770256774117885202789127609500055961611 | [
[
12.416030883789062,
0,
0
],
[
0,
15.147415161132812,
-1.3388550281524658
],
[
0,
0,
28.785383224487305
]
] | [
[
0,
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10.836358070373535
],
[
3.1040077209472656,
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16.1917781829834
],
[
0,
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],
[
3.1040077209472656,
2.2484445571899414,
12.844640731811523
],
[
0,
12.188936233520508,
... | [
true,
true,
true
] | Ga16OZr48 | Ga16OZr48 | A48B16C | [
"Ga",
"O",
"Zr"
] | [
0.24615384615384617,
0.015384615384615385,
0.7384615384615385
] | [
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31,
31,
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 65 | 3 | 0 | [
0,
0,
0
] | [
"ocp100k_21343",
"ocp_all_21343"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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