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[] | null | null | null | null | null | null | 3.689541
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CO_2305230576136155885013431
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[
true,
true,
true
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H2Cu54
|
Cu27H
|
A27B
|
[
"Cu",
"H"
] |
[
0.9642857142857143,
0.03571428571428571
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[
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data/MD/0788/MD_4718335101127815950760788.json
| null | null | null |
{"input": {"basis-set": "tight", "charge-density-convergence": {"value": 0.0001, "units": "e/angstom^3"}, "eigenvalue-energy-convergence": {"value": 0.01, "units": "eV"}, "force-convergence": {"value": 0.001, "units": "eV/angstrom"}, "k-grid": "12x12x1", "total-energy-convergence": {"value": 1e-05, "units": "eV"}}, "hash": "4718335101127815950760788470392811136867874833383988308868984795358311148778983668377638026136317667665083578472117384344770444727010809722805953641815939", "id": "MD_4718335101127815950760788"}
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