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"5_gap_relenergy_4.0_-0.2_relaxed_186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2749/MD_7916077677650098901762749.json | null | {"changed": 0, "computed-or-predicted": "computed", "computed_energy-U0-uncompensated": -12380.815283783098, "gen-idx": 3314, "homo-lumo-gap": 4.843500000000001, "known": "novel isomer", "relative-atomic-energy": -0.21444358996939172, "rmsd": 0.30449279173946975, "hash": "79160776776500989017627493685691370348877528153... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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