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[
0.29243525,
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] |
[
true,
true,
true
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C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon_X_index_296"
] | null |
data/MD/9797/MD_1060757912841754225389797.json
| null |
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{"index": 296, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-53852-3564-34", "hash": "10607579128417542253897970289435387542233145760259519237442491866711112684409150232016724429621447833693519249865634234217289010334628528002873732273352358", "id": "MD_1060757912841754225389797"}
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PO_5603305208406584473098610
|
5603305208406584473098610143361648918168668011203361755224307899459934833961735785258483366891196094902433874679497707035473469807999580335294223358763970
| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2195346501893502906946134
|
2195346501893502906946134659411948205322440739526431425406806936521470784779757807490879179576617603070987552411653239017902847484934133336898500456727696
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[
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[
true,
true,
true
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C6
|
C
|
A
|
[
"C"
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[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
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|
[
1,
1,
1
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[
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data/MD/7065/MD_4197854627822356059747065.json
| null |
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{"index": 297, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-72740-7131-36", "hash": "4197854627822356059747065194345647229317236944177519830724595590169337049735222467474186224763003906091026739730470587685229346540294537599966937614743685", "id": "MD_4197854627822356059747065"}
|
PO_1529816935514939339123455
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1529816935514939339123455025676250989504264184782733449414591502441977526919921499549206634627847860227831033229833048060546333624378186777244628372200034
| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_2337830380858879400910448
|
2337830380858879400910448944387106836180972819222457812131705873313169619178653408651757913221321298721268031222283893013305949978741384075405541469743486
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[
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0,
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[
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1.81150005,
1.55577697
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[
1.11988496,
1.68427312,
0.65574905
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[
true,
true,
true
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C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Carbon_X_index_298"
] | null |
data/MD/8947/MD_1286161840370964163498947.json
| null |
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{"index": 298, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-176689-6597-15", "hash": "12861618403709641634989475917670689780541883156205272321561536324164365103613972665034095254247755069574611948411111135225420622987005413126006909745726841", "id": "MD_1286161840370964163498947"}
|
PO_3673968860827967724373453
|
3673968860827967724373453534539982028317470055775145247369884057461870061491669204907748168413166782556897941160998545907075837982245787273151542928466196
| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_6224265847423588015773831
|
6224265847423588015773831184539304244691338899429921810254490017078923633227709369592040885869594998214502738787951706306328735649326482225457124069705477
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10233225050490775066883072664544453029893666526262065477635092628989272762393575886319479322070655073959553453083103834115062494274375526493937314882406123
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[
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1.2333621790916949,
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[
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[
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[
1.9222915,
2.25299865,
1.32534644
],
[
3.15483845,
1.956023,
3.37203448
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/9951/MD_7962683446147931256169951.json
| null |
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{"index": 299, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-172935-9081-23", "hash": "7962683446147931256169951524999399753231437202896315025122206352219867016567507701247622203831816882193927645863620381404543423553037198257717464256534189", "id": "MD_7962683446147931256169951"}
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