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PO_1001747182431868194131325 | 10017471824318681941313253138566367841287384321079078373913933867453388554035604721708013899040450795425828076229798393511772801256532601042031531239912456 | 2025-04-16T15:23:08 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -214.804118 | [
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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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0
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"additional_37212"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
PO_1000834372635564574188877 | 10008343726355645741888779701049920208106594164752940833366877657640846148778671966667102007599852277096603417757810278840204639015985648595239027375621164 | 2025-04-16T22:04:30 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -152.056258 | [
[
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[
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[
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[
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[
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5.... | [
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true,
true
] | Al12O12 | AlO | AB | [
"Al",
"O"
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13,
13
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PO_1000804305175148996524462 | 10008043051751489965244628142679596448005850069305805523722199701693923791821913718031582132019006837772740495795387407382245417572995889522724037643737000 | 2025-04-16T21:52:07 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -183.219718 | [
[
2.190852,
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[
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[
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[
3.041019,
2.637254,
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],
[
-1.92... | [] | null | null | null | null | null | null | 11.947899 | 4.15717 | null | CO_6673312399453698590745603 | 6673312399453698590745603211533966578896401259625491798498913238412951971251605673239947655884205314629526899211285285013974873059896994594465245000400668 | 7912880973990364419603338554355574117002299060544997504954880618106788180380972799895469721380735404612108376094946710498130073563188443956146492863440857 | [
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0
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[
0,
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] | [
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[
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[
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[
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[
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1.30007
],
[
2.53971,
1.4199,
3.10618
],
[
3.80606,
1.85271,
10... | [
true,
true,
true
] | Al12O16 | Al3O4 | A4B3 | [
"Al",
"O"
] | [
0.42857142857142855,
0.5714285714285714
] | [
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13,
13,
13,
13,
13,
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13,
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13
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0,
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0
] | [
"additional_61409"
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PO_1000849483608103431487259 | 10008494836081034314872596853475362593561040354517282609214432418634896915114242488817471676703025701439168911704014658579854291646019433465992395637374976 | 2025-04-16T16:07:22 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -174.302661 | [
[
0.200317,
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],
[
1.77777,
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[
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[
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[
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0.608542
],
[
0.044655,
0.404289,
1.187024
],
[
-0.... | [] | null | null | null | null | null | null | 7.045092 | 2.293272 | null | CO_9479525918653273101346779 | 9479525918653273101346779228982676939943603972274927180434361830997025881407113568588485125926412552035172049953826136180217941088985499634681115416476888 | 7717747103661029129060282594368040805653560080995863383680021568402131940331473513072138510491223905326845858810620165413264599832064549605674450171102155 | [
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5.223299926,
0,
0
],
[
-2.611650506,
4.52350994,
0
],
[
0,
0,
14.258010063
]
] | [
[
2.27413,
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],
[
1.50085,
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],
[
-1.03018,
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],
[
1.06998,
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],
[
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2.91601,
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],
[
0.57321,
4.20946,
10.50195
],
[
4.15683,
1.15233,
... | [
true,
true,
true
] | Al12O14 | Al6O7 | A7B6 | [
"Al",
"O"
] | [
0.46153846153846156,
0.5384615384615384
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8,
8,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26 | 2 | 0 | [
0,
0,
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] | [
"additional_36333",
"train_5069"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
PO_1000900277106389199266945 | 10009002771063891992669459082881005690622560143281264894131281907858772143122452848916275341005889454832287089287574398072939548674795207063414612215013300 | 2025-04-16T16:25:12 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -372.165046 | [
[
0.967414,
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0.738106
],
[
1.650239,
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[
3.549287,
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[
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[
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[
0.415353,
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2.846498
],
[
-3.713... | [] | null | null | null | null | null | null | 7.910657 | 3.174987 | null | CO_3421747903025724579761810 | 3421747903025724579761810931110137771839716934788586971418426826896832254440327054294641180431051215551191548249694257556161471055414066116455042130817310 | 650680473938879111708433929466405454633624185391774919269347953395103655911513484168425118426496249265103257648131123594218516043502076512206526268171779 | [
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0,
0
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[
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9.002840522,
0
],
[
0,
0,
14.18838328
]
] | [
[
2.52763,
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4.58028
],
[
3.75903,
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],
[
1.00635,
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[
1.91052,
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],
[
3.29632,
2.64147,
0.59744
],
[
-0.06576,
5.94808,
11.30776
],
[
0.06788,
0.10902,
... | [
true,
true,
true
] | Al24O32 | Al3O4 | A4B3 | [
"Al",
"O"
] | [
0.42857142857142855,
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13,
13,
13,
13,
13,
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13,
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13,
13,
13,
13,
13,
13
] | 56 | 2 | 0 | [
0,
0,
0
] | [
"additional_32115"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
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