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{
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"formula_full": "Re4 As4 C20 S4 N4 O20 F28",
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"spacegroup": 19
},
{
"id": "mp-1195293",
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"structure_string": "Na4 Sb10 C4 S4 N4 O6 F18\n1.0\n7.150351 0.000000 0.000000\n1.187837 9.478702 0.000000\n2.982200 3.400534 12.895882\nNa Sb C S N O F\n4 10 4 4 4 6 18\ndirect\n0.878339 0.704291 0.459648 Na\n0.121661 0.295709 0.540352 Na\n0.335447 0.857106 0.585678 Na\n0.664553 0.142894 0.414322 Na\n0.561434 0.356869 0.614428 Sb\n0.438566 0.643131 0.385572 Sb\n0.236042 0.080094 0.798247 Sb\n0.763958 0.919906 0.201753 Sb\n0.704127 0.957281 0.724856 Sb\n0.295873 0.042719 0.275144 Sb\n0.451936 0.658387 0.857960 Sb\n0.548064 0.341613 0.142040 Sb\n0.959309 0.572520 0.736353 Sb\n0.040691 0.427480 0.263647 Sb\n0.743378 0.265424 0.871918 C\n0.256622 0.734576 0.128082 C\n0.958007 0.711114 0.955752 C\n0.041993 0.288886 0.044248 C\n0.753593 0.091933 0.922589 S\n0.246407 0.908067 0.077411 S\n0.752187 0.702089 0.034695 S\n0.247813 0.297911 0.965305 S\n0.731994 0.394705 0.835273 N\n0.268006 0.605295 0.164727 N\n0.104895 0.720383 0.893674 N\n0.895105 0.279617 0.106326 N\n0.501115 0.141772 0.726143 O\n0.498885 0.858228 0.273857 O\n0.445818 0.879042 0.807942 O\n0.554182 0.120958 0.192058 O\n0.727741 0.704591 0.770977 O\n0.272259 0.295409 0.229023 O\n0.462697 0.259137 0.525310 F\n0.537303 0.740863 0.474690 F\n0.810595 0.230673 0.597491 F\n0.189405 0.769327 0.402509 F\n0.696136 0.474011 0.466492 F\n0.303864 0.525989 0.533508 F\n0.181456 0.027460 0.674630 F\n0.818544 0.972540 0.325370 F\n0.161132 0.287700 0.712616 F\n0.838868 0.712300 0.287384 F\n0.640109 0.949407 0.589799 F\n0.359891 0.050593 0.410201 F\n0.387892 0.642844 0.727499 F\n0.612108 0.357156 0.272501 F\n0.869820 0.529046 0.619162 F\n0.130180 0.470954 0.380838 F\n0.040727 0.760188 0.625867 F\n0.959273 0.239812 0.374133 F\n",
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{
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{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.19536394,
"band_gap": 2.6963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
}
]
}