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{
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{
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{
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"id": "mp-554951",
"created_at": "2022-09-04T14:41:49.110223Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.629892 0.000000 0.000000\n0.000000 6.511581 0.000000\n0.000000 4.494745 11.625785\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.745322 0.507812 0.500901 Ga\n0.254678 0.507812 0.000901 Ga\n0.197753 0.757847 0.504959 H\n0.067390 0.499351 0.142379 H\n0.271855 0.080102 0.119445 H\n0.802247 0.757847 0.004959 H\n0.412672 0.187288 0.096231 H\n0.222278 0.329033 0.841168 H\n0.283420 0.685571 0.158360 H\n0.932610 0.499351 0.642379 H\n0.683584 0.179263 0.878348 H\n0.693734 0.097750 0.084374 H\n0.850408 0.136430 0.880341 H\n0.787732 0.359347 0.917033 H\n0.447440 0.743869 0.886747 H\n0.252562 0.708144 0.648642 H\n0.587328 0.187288 0.596231 H\n0.728145 0.080102 0.619445 H\n0.404126 0.518199 0.173114 H\n0.316416 0.179263 0.378348 H\n0.639278 0.800485 0.030088 H\n0.777722 0.329033 0.341168 H\n0.149592 0.136430 0.380341 H\n0.562556 0.515584 0.357618 H\n0.747438 0.708144 0.148642 H\n0.850039 0.044194 0.084238 H\n0.105698 0.504068 0.824556 H\n0.061113 0.267520 0.115530 H\n0.894302 0.504068 0.324556 H\n0.231072 0.933880 0.884438 H\n0.595874 0.518199 0.673114 H\n0.552560 0.743869 0.386747 H\n0.768928 0.933880 0.384438 H\n0.149961 0.044194 0.584238 H\n0.360722 0.800485 0.530088 H\n0.306266 0.097750 0.584374 H\n0.212268 0.359347 0.417033 H\n0.906772 0.817109 0.404940 H\n0.437444 0.515584 0.857618 H\n0.938887 0.267520 0.615530 H\n0.093228 0.817109 0.904940 H\n0.716580 0.685571 0.658360 H\n0.736062 0.809559 0.057571 C\n0.263938 0.809559 0.557571 C\n0.772111 0.190735 0.920510 C\n0.227889 0.190735 0.420510 C\n0.064502 0.834027 0.234713 S\n0.571547 0.175710 0.263646 S\n0.428453 0.175710 0.763646 S\n0.935498 0.834027 0.734713 S\n0.235506 0.042037 0.543271 N\n0.764494 0.042037 0.043271 N\n0.181645 0.806039 0.937571 O\n0.000604 0.028243 0.147394 O\n0.176252 0.425251 0.876021 O\n0.797630 0.846900 0.708600 O\n0.323133 0.204618 0.066473 O\n0.823748 0.425251 0.376021 O\n0.988592 0.625196 0.728034 O\n0.555061 0.164790 0.146473 O\n0.676867 0.204618 0.566473 O\n0.478280 0.391541 0.762814 O\n0.044003 0.835810 0.352008 O\n0.202370 0.846900 0.208600 O\n0.818355 0.806039 0.437571 O\n0.495269 0.991015 0.851201 O\n0.710121 0.162510 0.289909 O\n0.289879 0.162510 0.789909 O\n0.415765 0.586196 0.914378 O\n0.999396 0.028243 0.647394 O\n0.521720 0.391541 0.262814 O\n0.096939 0.421818 0.090594 O\n0.955997 0.835810 0.852008 O\n0.664390 0.602859 0.620269 O\n0.504731 0.991015 0.351201 O\n0.335610 0.602859 0.120269 O\n0.903061 0.421818 0.590594 O\n0.444939 0.164790 0.646473 O\n0.584235 0.586196 0.414378 O\n0.011408 0.625196 0.228034 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-S",
"density": 1.716989824109019,
"density_atomic": 0.0994151107100825,
"volume": 804.7066429699862,
"volume_molar": 6.057570843090402,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -448.06300682000006,
"energy_per_atom": -5.600787585250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.10500682,
"band_gap": 4.8359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.666000Z",
"spacegroup": 7
}
]
}