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PO_1000006515771953260714686 | 10000065157719532607146864138214665397109662543460035932105092319439469249624348736534358203228686867955301810604104122861049693480039004777528929967904221 | 2025-04-16T18:24:30 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -140.203572 | [
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PO_1000014611527473463030789 | 10000146115274734630307897728374327474511335794786722043180964746266578952876257986215659568075762435805950026859716970953661716364558454166800278958192831 | 2025-04-17T18:48:22 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -329.419559 | [
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PO_1000058949269259649956886 | 10000589492692596499568866960691137566329798740472769366658517996831236646212898641487926336091319482727112802908284482500212077328743925964808241123810840 | 2025-04-16T20:09:39 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -192.233718 | [
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PO_1000001473753339939889298 | 10000014737533399398892981199259393018655070916476704422186909462686715285548690722736427267740713562500684620527649244475934317040063237254366983196263254 | 2025-04-16T18:46:47 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -216.405793 | [
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PO_1000088322590292218327996 | 10000883225902922183279969162103669326644369193047578909652259947350943389427165068254380013405344888535516148103044086730158751725455202816486955935802382 | 2025-04-16T15:40:09 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -296.640655 | [
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],
[
-1.07148,
3.25141,
11.72653
],
[
2.72898,
3.47171,
... | [
true,
true,
true
] | Al12O12 | AlO | AB | [
"Al",
"O"
] | [
0.5,
0.5
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | 0 | [
0,
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] | [
"train_33267",
"additional_30448"
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[
1.455665,
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[
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[
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[
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[
-0... | [] | null | null | null | null | null | null | 8.609936 | 2.882374 | null | CO_1234380085197308119985290 | 12343800851973081199852909239787940782638963868607544895229440096845625320020062913299273185218774256874808144316724716977471505489499573570051115749373469 | 9228852994209902858277643037965816089814546692916246501377849757154284790747037766643461133810942289729874422601870912330149566475209855576972884440920738 | [
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[
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[
0.17101,
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... | [
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true,
true
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 56 | 2 | 0 | [
0,
0,
0
] | [
"additional_25329"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
PO_1001872375707148125467212 | 10018723757071481254672121044062506584755739454322400020482647931112561250666763444508681207454649470153447451316521789618992275385159326708062265250646951 | 2025-04-16T20:24:05 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -198.137034 | [
[
1.183966,
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[
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[
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[
0.281456,
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[
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0.457599
],
[
0.124316,
3.881548,
-4.211926
],
[
-1.8... | [] | null | null | null | null | null | null | 10.756243 | 4.406064 | null | CO_6340542358575194328289533 | 6340542358575194328289533120517645531012382226363349435355417694165233789149337843088949022097751881442273362828541682920260516302668768411216765266479092 | 4862807442227444869997600900051534437585564728809464955884389816730229937365627992944718055164529171624483834151123206293310192243400244644027021845555286 | [
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0
],
[
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0
],
[
0,
0,
13.978461127
]
] | [
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],
[
1.8901,
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[
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[
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[
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[
2.31493,
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3.35677
],
[
1.04272,
1.86278,
0.... | [
true,
true,
true
] | Al12O18 | Al2O3 | A3B2 | [
"Al",
"O"
] | [
0.4,
0.6
] | [
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8,
8,
8,
8,
8,
8,
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8,
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8,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | 0 | [
0,
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0
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"additional_98408"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
PO_1001851954370828022573002 | 10018519543708280225730025967590994171191382016839411350902490105445474054181222451003200088994999777348645295635286690457263901642357822731894316661203683 | 2025-04-16T21:23:51 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -42.847214 | [
[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
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[
0,
0,
1.32782
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[
0,
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[
0,
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],
[
0,
0,
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[
0,
0,
0.97755
],
[
0,
0,
-1.32541... | [] | null | null | null | null | null | null | 1.32782 | 0.917153 | null | CO_5499266634056622113149763 | 5499266634056622113149763961058815944861941597127001605548004283087970730172535438660126763846911767336693283700801525129322468931682344683337150127755815 | 12030171738119061294176295279037684466759203369804425350862028718629886180819088141373523479890305708692580359045316957007563136564203738692071803239392068 | [
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0,
0
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[
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3.796297114,
0
],
[
0,
0,
11.965848266
]
] | [
[
2.19179665,
3.79629,
1.45297
],
[
0,
2.53087,
0.37831
],
[
0.00001,
2.53086,
3.74799
],
[
2.19179,
1.26544,
2.2349
],
[
2.1918,
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5.60467
],
[
4.38358,
0,
4.52995
],
[
2.19179665,
3.79629,
7.43561
... | [
true,
true,
true
] | Al12 | Al | A | [
"Al"
] | [
1
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"additional_120770",
"train_40859"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
PO_1001852404493425017598820 | 100185240449342501759882066567140940606555507190435741256052278609211772190841850241147084972512746889019325037655073802113655218928269681240471535843444 | 2025-04-16T15:09:30 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -416.028236 | [
[
2.322293,
-0.15982,
0.194158
],
[
-3.463735,
0.790635,
1.333954
],
[
3.047884,
3.023156,
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[
1.854217,
1.620965,
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[
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-0.465804
],
[
-1.213296,
-1.141625,
0.991255
],
[
-0.... | [] | null | null | null | null | null | null | 10.194161 | 2.895927 | null | CO_5343090072753306859774122 | 5343090072753306859774122698891423645101143407314176490265435327693707130062736517034797545918426459125243957497832503119363552859672523678355925633970297 | 3235237325617019967659088188175655900570489847719568556968071143581947402619536594061816943779311607024578564704197299761194377984498786131079763698533582 | [
[
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0,
0
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[
0,
8.72401833,
0
],
[
0,
0,
8.72401833
]
] | [
[
0.33905,
4.6111,
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],
[
4.02921,
7.81666,
4.8625
],
[
7.92113,
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6.14053
],
[
0.99452,
0.62776,
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],
[
5.39447,
4.05376,
4.02045
],
[
1.71318,
1.21979,
5.83103
],
[
4.0795,
5.57573,
8.357... | [
true,
true,
true
] | Al24O42 | Al4O7 | A7B4 | [
"Al",
"O"
] | [
0.36363636363636365,
0.6363636363636364
] | [
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8,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 66 | 2 | 0 | [
0,
0,
0
] | [
"train_10626",
"additional_5773"
] | null | data/MD/5295/MD_6006060475312946846645295.json | null | null | null | {"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"} |
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