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{
"id": "mp-1205213",
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"structure_string": "Si72 O144\n1.0\n14.436278 0.000000 0.000000\n-0.000000 14.509300 0.000000\n0.000000 0.000000 19.188616\nSi O\n72 144\ndirect\n0.260806 0.000000 0.232920 Si\n0.739194 0.000000 0.232920 Si\n0.260806 0.000000 0.767080 Si\n0.739194 0.000000 0.767080 Si\n0.275530 0.796164 0.197273 Si\n0.724470 0.203836 0.197273 Si\n0.275530 0.203836 0.802727 Si\n0.724470 0.796164 0.802727 Si\n0.724470 0.203836 0.802727 Si\n0.275530 0.796164 0.802727 Si\n0.724470 0.796164 0.197273 Si\n0.275530 0.203836 0.197273 Si\n0.388423 0.684655 0.080791 Si\n0.611577 0.315345 0.080791 Si\n0.388423 0.315345 0.919209 Si\n0.611577 0.684655 0.919209 Si\n0.611577 0.315345 0.919209 Si\n0.388423 0.684655 0.919209 Si\n0.611577 0.684655 0.080791 Si\n0.388423 0.315345 0.080791 Si\n0.390287 0.000000 0.349829 Si\n0.609713 0.000000 0.349829 Si\n0.390287 0.000000 0.650171 Si\n0.609713 0.000000 0.650171 Si\n0.350899 0.812672 0.424288 Si\n0.649101 0.187328 0.424288 Si\n0.350899 0.187328 0.575712 Si\n0.649101 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"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
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"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 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"elements": [
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"H",
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"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
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"energy": -1417.42386616,
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{
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H\n0.941146 0.174935 0.534702 H\n0.441146 0.674935 0.965298 H\n0.230325 0.954419 0.477856 H\n0.730325 0.454419 0.022144 H\n0.769675 0.045581 0.522144 H\n0.269675 0.545581 0.977856 H\n0.100488 0.878182 0.526339 H\n0.600488 0.378182 0.973661 H\n0.899512 0.121818 0.473661 H\n0.399512 0.621818 0.026339 H\n0.134670 0.654992 0.556408 H\n0.634670 0.154992 0.943592 H\n0.865330 0.345008 0.443592 H\n0.365330 0.845008 0.056408 H\n0.275904 0.556094 0.526690 H\n0.775904 0.056094 0.973310 H\n0.724096 0.443906 0.473310 H\n0.224096 0.943906 0.026690 H\n0.080717 0.603997 0.495762 H\n0.580717 0.103998 0.004238 H\n0.919283 0.396002 0.504238 H\n0.419283 0.896003 0.995762 H\n0.634670 0.937936 0.431044 H\n0.134670 0.437936 0.068956 H\n0.365330 0.062064 0.568956 H\n0.865330 0.562064 0.931044 H\n0.586263 0.846120 0.368203 H\n0.086263 0.346120 0.131797 H\n0.413737 0.153880 0.631797 H\n0.913737 0.653880 0.868203 H\n0.843198 0.805199 0.355745 H\n0.343198 0.305199 0.144255 H\n0.156802 0.194801 0.644255 H\n0.656802 0.694801 0.855745 H\n0.441843 0.749458 0.317417 H\n0.941843 0.249458 0.182583 H\n0.558157 0.250542 0.682583 H\n0.058157 0.750542 0.817417 H\n0.605825 0.640100 0.285954 H\n0.105825 0.140100 0.214046 H\n0.394175 0.359900 0.714046 H\n0.894175 0.859900 0.785954 H\n0.191098 0.657844 0.299712 H\n0.691098 0.157844 0.200288 H\n0.808902 0.342156 0.700288 H\n0.308902 0.842156 0.799712 H\n0.259180 0.742957 0.364388 H\n0.759180 0.242957 0.135612 H\n0.740820 0.257043 0.635612 H\n0.240820 0.757043 0.864388 H\n0.107198 0.618550 0.405573 H\n0.607198 0.118550 0.094427 H\n0.892802 0.381450 0.594427 H\n0.392802 0.881450 0.905573 H\n0.175531 0.309184 0.417856 H\n0.675531 0.809184 0.082144 H\n0.824469 0.690816 0.582144 H\n0.324469 0.190816 0.917856 H\n0.593372 0.295511 0.380256 H\n0.093372 0.795511 0.119744 H\n0.406628 0.704489 0.619744 H\n0.906628 0.204489 0.880256 H\n0.339117 0.076472 0.409374 H\n0.839117 0.576472 0.090626 H\n0.660883 0.923528 0.590626 H\n0.160883 0.423528 0.909374 H\n0.097880 0.287066 0.285478 H\n0.597880 0.787066 0.214522 H\n0.902120 0.712934 0.714522 H\n0.402120 0.212934 0.785478 H\n0.964165 0.374589 0.334463 H\n0.464165 0.874589 0.165537 H\n0.035835 0.625411 0.665537 H\n0.535835 0.125411 0.834463 H\n0.228520 0.434711 0.249604 H\n0.728520 0.934711 0.250396 H\n0.771480 0.565289 0.750396 H\n0.271480 0.065289 0.749604 H\n0.345547 0.280030 0.263261 H\n0.845547 0.780030 0.236739 H\n0.654453 0.719970 0.736739 H\n0.154453 0.219970 0.763261 H\n0.600505 0.353755 0.278088 H\n0.100505 0.853755 0.221912 H\n0.399495 0.646245 0.721912 H\n0.899495 0.146245 0.778088 H\n0.576076 0.090018 0.313202 H\n0.076076 0.590018 0.186798 H\n0.423924 0.909982 0.686798 H\n0.923924 0.409982 0.813202 H\n0.327795 0.103227 0.286628 H\n0.827795 0.603227 0.213372 H\n0.672205 0.896773 0.713372 H\n0.172205 0.396773 0.786628 H\n0.186081 0.948708 0.315593 H\n0.686081 0.448708 0.184407 H\n0.813919 0.051292 0.684407 H\n0.313919 0.551292 0.815593 H\n0.079383 0.110798 0.308918 H\n0.579383 0.610798 0.191082 H\n0.920617 0.889202 0.691082 H\n0.420617 0.389202 0.808918 H\n0.940789 0.110737 0.370331 H\n0.440789 0.610737 0.129669 H\n0.059211 0.889263 0.629669 H\n0.559211 0.389263 0.870331 H\n0.162665 0.865979 0.491022 C\n0.662665 0.365979 0.008978 C\n0.837335 0.134021 0.508978 C\n0.337335 0.634021 0.991022 C\n0.190650 0.630599 0.521661 C\n0.690650 0.130599 0.978339 C\n0.809350 0.369401 0.478339 C\n0.309350 0.869401 0.021661 C\n0.335526 0.764330 0.499898 S\n0.835526 0.264330 0.000102 S\n0.664474 0.235670 0.500102 S\n0.164474 0.735670 0.999898 S\n",
"nsites": 212,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"S"
],
"chemical_system": "B-C-H-S",
"density": 0.9083936671119707,
"density_atomic": 0.09583220131139722,
"volume": 2212.200044441503,
"volume_molar": 6.284047196653296,
"formula_full": "B80 H120 C8 S4",
"formula_reduced": "B20H30C2S",
"formula_anonymous": "AB2C20D30",
"energy": -1053.89847408,
"energy_per_atom": -4.97121921735849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.88647408,
"band_gap": 2.5779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.413000Z",
"spacegroup": 14
}
]
}