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[
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[
-0.74207822,
0.55220... | [
true,
true,
true
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"test_300K_96"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4890/MD_8100986390066189385274890.json | null | {"dihedrals": [275.41, 161.29, 246.91], "hash": "8100986390066189385274890386504552065272936571703655085156125864491721069491497328987155545528440193300543508544687083454256037400196853049657148734069593", "id": "MD_8100986390066189385274890"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4725519109852718320280575 | 4725519109852718320280575734629365321411351356982843913222351538310197324866098266817975985773620962814401121925991545152719308603901553894191338819137470 | 2025-04-16T16:07:22 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.156618 | [
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[
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-0.173873... | [] | null | null | null | null | null | null | 4.235198 | 1.567664 | null | CO_7597776443782564483556490 | 7597776443782564483556490140631096535659326442088385739366827354518085793145590768059979817529851186387791875094737791467156362925715573293267529817909007 | 13060334393880260468364795132809552785953098534551706892940278904927160483290835078756847585178739938080738252835436331186479189633799159006279299234622778 | [
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[
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0.0... | [
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true,
true
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"C",
"H",
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1
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"test_300K_1552"
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PO_1064419466573075960585317 | 10644194665730759605853171467808285115492874243897693413400478693227975650241144947794592304778770098368925628808915841219698456136686750030865967837358795 | 2025-04-16T16:32:54 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.460616 | [
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[
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[
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1.403400... | [] | null | null | null | null | null | null | 4.471633 | 1.476498 | null | CO_7310139002303577077380471 | 7310139002303577077380471171966252482437880059157935689930926120537645590988472253391778167758161240361212355282883492525825385788052685524764631395012046 | 7763610141532148840297475092198970890434376599740835921543883004506203656522311483536574510524446203804581511911600265618505177355401381361455844246717920 | [
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[
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0.33... | [
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true,
true
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