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] | C2H5Al6OPb18Zr30 | Al6C2H5OPb18Zr30 | A30B18C6D5E2F | [
"Al",
"C",
"H",
"O",
"Pb",
"Zr"
] | [
0.0967741935483871,
0.03225806451612903,
0.08064516129032258,
0.016129032258064516,
0.2903225806451613,
0.4838709677419355
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 62 | 6 | 0 | [
0,
0,
0
] | [
"ocp_all_381952"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4897025501772521369484600 | 4897025501772521369484600204047204883910990561832471820106067140634387552967967454099072414288520515464367185739933238155610432620447403255887082009710275 | 2025-04-16T18:09:37 | DS_3u17g7ukggi5_0 | 1 | VASP | DFT-rPBE | 0.614459 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2783709390823669565053017 | 2783709390823669565053017747755356362719418732143376849407863980372134963984815873390894511600502175934486810937105931549049395441489358467360116939089673 | 10049458152021366661010237890484276496844342451060364274798822855472572763226481212403212155825269975375892645378113404736448319612637331298230603101645270 | [
[
10.66277027130127,
0,
-0.512726366519928
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[
-0.9643705487251282,
8.22575855255127,
-0.9250720739364624
],
[
0,
0,
30.956130981445312
]
] | [
[
3.665583848953247,
1.115444540977478,
18.711334228515625
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[
3.3439624309539795,
5.240823268890381,
18.19256019592285
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[
2.6085710525512695,
1.8632407188415527,
15.859654426574707
],
[
2.286949634552002,
5.988619804382324,
15.34088134765625
],
[
... | [
true,
true,
true
] | C14H2As12OV36 | As12C14H2OV36 | A36B14C12D2E | [
"As",
"C",
"H",
"O",
"V"
] | [
0.18461538461538463,
0.2153846153846154,
0.03076923076923077,
0.015384615384615385,
0.5538461538461539
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
... | 65 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_18327",
"ocp_all_18327"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4897806888863943051061383 | 4897806888863943051061383395076898542463504480066562564238675638366140314263702406735851767902296929966619920096489081440242513418220853821454756952240993 | 2025-04-16T17:43:54 | DS_3u17g7ukggi5_0 | 1 | VASP | DFT-rPBE | -2.604077 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4147381093455846718026440 | 414738109345584671802644042077075565333494854936067405008535249946276828428588558487887089913979492888866193384468654599791824981026168272204581495340817 | 781477960268180257213687206578796485446789714155153040812582180933201138720820755935743847342176925912901475929684147537803938498977359987588688684501382 | [
[
10.337626457214355,
0,
0.06303668022155762
],
[
2.584406614303589,
17.276939392089844,
-4.476434230804443
],
[
0,
0,
35.93754959106445
]
] | [
[
4.750796794891357,
4.585907936096191,
14.451057434082031
],
[
4.750796794891357,
13.224376678466797,
14.451057434082031
],
[
2.1663901805877686,
13.224376678466797,
9.94310474395752
],
[
2.1663901805877686,
4.585907936096191,
18.927492141723633
],
[
... | [
true,
true,
true
] | CH3Al32Cr32OZr32 | Al32CCr32H3OZr32 | A32B32C32D3EF | [
"Al",
"C",
"Cr",
"H",
"O",
"Zr"
] | [
0.31683168316831684,
0.009900990099009901,
0.31683168316831684,
0.0297029702970297,
0.009900990099009901,
0.31683168316831684
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 101 | 6 | 0 | [
0,
0,
0
] | [
"ocp_all_419250"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4905291114389284504175692 | 4905291114389284504175692467521471843620486002316126784473244700928175333249366911609063459534921637589899247427626206230304254358555887039089452385290496 | 2025-04-16T17:29:43 | DS_3u17g7ukggi5_0 | 1 | VASP | DFT-rPBE | 0.114956 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5646064436104490773993355 | 5646064436104490773993355244332478051216463104982104507246889204362422703148031542521425811042629728485598903815456489245141101066231161897430156864352411 | 9566104277133821701507145168398283479403543928597123390959120210905537247491734064326320192501306714144180455948926239254541026561145438378704730777845344 | [
[
8.176340103149414,
0,
-0.599461555480957
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[
-1.2642590999603271,
9.476146697998047,
-0.335808128118515
],
[
0,
0,
33.8160400390625
]
] | [
[
4.552005290985107,
9.012027740478516,
15.714605331420898
],
[
1.2539969682693481,
3.0894360542297363,
18.337718963623047
],
[
4.868069648742676,
6.642991065979004,
20.025562286376953
],
[
0.9379322528839111,
5.458472728729248,
14.026762008666992
],
[... | [
true,
true,
true
] | C2Ag24Sb4Sn4 | Ag12CSb2Sn2 | A12B2C2D | [
"Ag",
"C",
"Sb",
"Sn"
] | [
0.7058823529411765,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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47,
47,
47,
47,
47,
47,
47,
51,
51,
51,
51,
50,
50,
50,
50,
6,
6
] | 34 | 4 | 0 | [
0,
0,
0
] | [
"ocp_all_184771"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4905365671882917068060719 | 4905365671882917068060719794369838297910562529732164447970197946409807748709290981387142285661908363402888719854230778396237838701053231976550676624672419 | 2025-04-16T20:19:02 | DS_3u17g7ukggi5_0 | 1 | VASP | DFT-rPBE | 0.659413 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1301245284769328873767526 | 13012452847693288737675265815719673384176924923926109022446780556668984389025562622093532404375717829777319266071310889793077884309204922683470018672728602 | 8683499134001593399765528870526608838057713838440137691654635159975961702966543066979530323522854145983300208758447961799760348197853698180610927171107144 | [
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10.744781494140625,
0,
0
],
[
0,
14.022867202758789,
0
],
[
0,
0,
33.45430374145508
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] | [
[
0.8953983783721924,
3.825289487838745,
20.217519760131836
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[
0.8953983783721924,
0.3195725977420807,
13.236785888671875
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[
2.6861953735351562,
3.1861441135406494,
17.4185733795166
],
[
2.6861953735351562,
6.691861152648926,
16.03573226928711
],
[... | [
true,
true,
true
] | HGe24Hf24Mo24N | Ge24HHf24Mo24N | A24B24C24DE | [
"Ge",
"H",
"Hf",
"Mo",
"N"
] | [
0.32432432432432434,
0.013513513513513514,
0.32432432432432434,
0.32432432432432434,
0.013513513513513514
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
... | 74 | 5 | 0 | [
0,
0,
0
] | [
"ocp100k_41569",
"ocp_all_41569"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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