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[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 |
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_98"
] | null |
data/MD/1886/MD_1066875694657704316631886.json
| null |
5230133422954763978552954893025660165928183009330946033544773723705722244333197990413232603768117077386628836552938634731306992535756438471070060095416337
| null |
{"enantiomorph_pair_index": "None", "index": 98, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13681-3389-53", "hash": "10668756946577043166318869230446105419351885315208714455774834439607680469611754774882319271711001538095848822768506541258072493581777680365104449957477734", "id": "MD_1066875694657704316631886"}
|
PO_1225893102159828511495918
|
12258931021598285114959184639449324956555127425273543133279569079955748169237786841212559056444266138896735129423088605417776618287034813003528738770867646
| 2025-10-21T12:13:11 |
DS_ll0wuxuhe5g9_0
| 1 |
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_9944084051033756661560212
|
9944084051033756661560212525970819543563776163985993264852379523883618382392012348256470628777220382814699258357593180537937586171766206870932921156306132
|
4450476857916353125780105628864628564941641058943833859098290914541770609893735588447184873344147817792979584781782793470593264695633008326439744369934985
|
[
[
3.320399774479017,
0,
-0.0012237809000407677
],
[
-0.002236022369060802,
3.0458433313009854,
1.7516932317826888
],
[
0,
0,
3.5154702183117266
]
] |
[
[
2.2526111,
0.19178229,
1.82309121
],
[
2.80483647,
2.53192665,
2.35247457
],
[
1.69735102,
2.53152482,
4.79824468
],
[
0.04019869,
1.11969197,
2.35918443
],
[
1.14590857,
1.11889414,
1.28791149
],
[
0.59291086,
0.41214168,
3.58137863
]
] |
[
true,
true,
true
] |
C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6 | 1 | 3 |
[
1,
1,
1
] |
[
"Carbon-24_Unique_with_Enantiomorphs_index_99"
] | null |
data/MD/4094/MD_3464908039235213334724094.json
| null |
4482795581056079152423048659294303176769499323702162379139594225518034444768796375381392790545891291374219343778757050244951712939483498039198853601762022
| null |
{"enantiomorph_pair_index": 76, "index": 99, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-141043-2496-33", "hash": "3464908039235213334724094018078881171336855705598463782160301009064220628190547084245047372766143529277403283331816764402491635993641488661189437877133592", "id": "MD_3464908039235213334724094"}
|
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