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{
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{
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"structure_string": "Fe8 Ge16\n1.0\n4.051144 -5.266335 0.000000\n4.051144 5.266335 0.000000\n0.000000 0.000000 8.244997\nFe Ge\n8 16\ndirect\n0.696635 0.696635 0.687601 Fe\n0.303365 0.303365 0.312399 Fe\n0.718347 0.281653 0.500000 Fe\n0.218347 0.781653 0.000000 Fe\n0.196635 0.196635 0.812399 Fe\n0.281653 0.718347 0.500000 Fe\n0.781653 0.218347 0.000000 Fe\n0.803365 0.803365 0.187601 Fe\n0.100751 0.355079 0.544134 Ge\n0.165892 0.913502 0.268808 Ge\n0.355079 0.100751 0.544134 Ge\n0.665892 0.413502 0.231192 Ge\n0.086498 0.834108 0.731192 Ge\n0.644921 0.899249 0.455866 Ge\n0.899249 0.644921 0.455866 Ge\n0.855079 0.600751 0.955866 Ge\n0.586498 0.334108 0.768808 Ge\n0.413502 0.665892 0.231192 Ge\n0.144921 0.399249 0.044134 Ge\n0.834108 0.086498 0.731192 Ge\n0.334108 0.586498 0.768808 Ge\n0.913502 0.165892 0.268808 Ge\n0.399249 0.144921 0.044134 Ge\n0.600751 0.855079 0.955866 Ge\n",
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{
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{
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{
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"structure_string": "Mg1 Cd1\n1.0\n0.000000 3.323570 3.323570\n3.323570 0.000000 3.323570\n3.323570 3.323570 0.000000\nMg Cd\n1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Cd\n",
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{
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{
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"structure_string": "Co2 P8 O24\n1.0\n13.634653 0.000000 0.000000\n0.000000 5.193671 0.000000\n0.000000 0.949223 7.141478\nCo P O\n2 8 24\ndirect\n0.236338 0.484065 0.507549 Co\n0.736338 0.515935 0.492451 Co\n0.167647 0.143690 0.897700 P\n0.322715 0.786143 0.113519 P\n0.377123 0.996743 0.460490 P\n0.597926 0.023475 0.456052 P\n0.667647 0.856310 0.102300 P\n0.822715 0.213857 0.886481 P\n0.097926 0.976525 0.543948 P\n0.877123 0.003257 0.539510 P\n0.361674 0.266650 0.507382 O\n0.609798 0.292977 0.506692 O\n0.402766 0.643529 0.024675 O\n0.164498 0.186090 0.447034 O\n0.109798 0.707023 0.493308 O\n0.366051 0.999756 0.235908 O\n0.106719 0.966748 0.768095 O\n0.108465 0.184246 0.064983 O\n0.709695 0.622283 0.225004 O\n0.816335 0.221724 0.437058 O\n0.754011 0.397528 0.766595 O\n0.316335 0.778276 0.562942 O\n0.866051 0.000244 0.764092 O\n0.489121 0.916615 0.498518 O\n0.761037 0.042981 0.042959 O\n0.664498 0.813910 0.552966 O\n0.989121 0.083385 0.501482 O\n0.902766 0.356471 0.975325 O\n0.261037 0.957019 0.957041 O\n0.209695 0.377717 0.774996 O\n0.254011 0.602472 0.233405 O\n0.608465 0.815754 0.935017 O\n0.861674 0.733350 0.492618 O\n0.606719 0.033252 0.231905 O\n",
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{
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"id": "mp-1182688",
"created_at": "2022-09-04T14:42:01.371126Z",
"structure_string": "Cs4 Ti4 H96 S8 O80\n1.0\n13.348821 -0.000000 0.000000\n0.000000 13.348821 0.000000\n0.000000 0.000000 13.348821\nCs Ti H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.320714 0.089089 0.214527 H\n0.679286 0.589089 0.285473 H\n0.179286 0.910911 0.714527 H\n0.820714 0.410911 0.785473 H\n0.214527 0.320714 0.089089 H\n0.285473 0.679286 0.589089 H\n0.714527 0.179286 0.910911 H\n0.785473 0.820714 0.410911 H\n0.089089 0.214527 0.320714 H\n0.589089 0.285473 0.679286 H\n0.910911 0.714527 0.179286 H\n0.410911 0.785473 0.820714 H\n0.679286 0.910911 0.785473 H\n0.320714 0.410911 0.714527 H\n0.820714 0.089089 0.285473 H\n0.179286 0.589089 0.214527 H\n0.785473 0.679286 0.910911 H\n0.714527 0.320714 0.410911 H\n0.285473 0.820714 0.089089 H\n0.214527 0.179286 0.589089 H\n0.910911 0.785473 0.679286 H\n0.410911 0.714527 0.320714 H\n0.089089 0.285473 0.820714 H\n0.589089 0.214527 0.179286 H\n0.534554 0.226601 0.187779 H\n0.465446 0.726601 0.312221 H\n0.965446 0.773399 0.687779 H\n0.034554 0.273399 0.812221 H\n0.187779 0.534554 0.226601 H\n0.312221 0.465446 0.726601 H\n0.687779 0.965446 0.773399 H\n0.812221 0.034554 0.273399 H\n0.226601 0.187779 0.534554 H\n0.726601 0.312221 0.465446 H\n0.773399 0.687779 0.965446 H\n0.273399 0.812221 0.034554 H\n0.465446 0.773399 0.812221 H\n0.534554 0.273399 0.687779 H\n0.034554 0.226601 0.312221 H\n0.965446 0.726601 0.187779 H\n0.812221 0.465446 0.773399 H\n0.687779 0.534554 0.273399 H\n0.312221 0.034554 0.226601 H\n0.187779 0.965446 0.726601 H\n0.773399 0.812221 0.465446 H\n0.273399 0.687779 0.534554 H\n0.226601 0.312221 0.034554 H\n0.726601 0.187779 0.965446 H\n0.985038 0.201948 0.050507 H\n0.014962 0.701948 0.449493 H\n0.514962 0.798052 0.550507 H\n0.485038 0.298052 0.949493 H\n0.050507 0.985038 0.201948 H\n0.449493 0.014962 0.701948 H\n0.550507 0.514962 0.798052 H\n0.949493 0.485038 0.298052 H\n0.201948 0.050507 0.985038 H\n0.701948 0.449493 0.014962 H\n0.798052 0.550507 0.514962 H\n0.298052 0.949493 0.485038 H\n0.014962 0.798052 0.949493 H\n0.985038 0.298052 0.550507 H\n0.485038 0.201948 0.449493 H\n0.514962 0.701948 0.050507 H\n0.949493 0.014962 0.798052 H\n0.550507 0.985038 0.298052 H\n0.449493 0.485038 0.201948 H\n0.050507 0.514962 0.701948 H\n0.798052 0.949493 0.014962 H\n0.298052 0.550507 0.985038 H\n0.201948 0.449493 0.485038 H\n0.701948 0.050507 0.514962 H\n0.936180 0.020129 0.196818 H\n0.063820 0.520129 0.303182 H\n0.563820 0.979871 0.696818 H\n0.436180 0.479871 0.803182 H\n0.196818 0.936180 0.020129 H\n0.303182 0.063820 0.520129 H\n0.696818 0.563820 0.979871 H\n0.803182 0.436180 0.479871 H\n0.020129 0.196818 0.936180 H\n0.520129 0.303182 0.063820 H\n0.979871 0.696818 0.563820 H\n0.479871 0.803182 0.436180 H\n0.063820 0.979871 0.803182 H\n0.936180 0.479871 0.696818 H\n0.436180 0.020129 0.303182 H\n0.563820 0.520129 0.196818 H\n0.803182 0.063820 0.979871 H\n0.696818 0.936180 0.479871 H\n0.303182 0.436180 0.020129 H\n0.196818 0.563820 0.520129 H\n0.979871 0.803182 0.063820 H\n0.479871 0.696818 0.936180 H\n0.020129 0.303182 0.436180 H\n0.520129 0.196818 0.563820 H\n0.173967 0.826033 0.326033 S\n0.826033 0.326033 0.173967 S\n0.326033 0.173967 0.826033 S\n0.673967 0.673967 0.673967 S\n0.826033 0.173967 0.673967 S\n0.173967 0.673967 0.826033 S\n0.673967 0.826033 0.173967 S\n0.326033 0.326033 0.326033 S\n0.236285 0.763715 0.263715 O\n0.763715 0.263715 0.236285 O\n0.263715 0.236285 0.763715 O\n0.736285 0.736285 0.736285 O\n0.763715 0.236285 0.736285 O\n0.236285 0.736285 0.763715 O\n0.736285 0.763715 0.236285 O\n0.263715 0.263715 0.263715 O\n0.050150 0.763159 0.338817 O\n0.949850 0.263159 0.161183 O\n0.449850 0.236841 0.838817 O\n0.550150 0.736841 0.661183 O\n0.338817 0.050150 0.763159 O\n0.161183 0.949850 0.263159 O\n0.838817 0.449850 0.236841 O\n0.661183 0.550150 0.736841 O\n0.763159 0.338817 0.050150 O\n0.263159 0.161183 0.949850 O\n0.236841 0.838817 0.449850 O\n0.736841 0.661183 0.550150 O\n0.949850 0.236841 0.661183 O\n0.050150 0.736841 0.838817 O\n0.550150 0.763159 0.161183 O\n0.449850 0.263159 0.338817 O\n0.661183 0.949850 0.236841 O\n0.838817 0.050150 0.736841 O\n0.161183 0.550150 0.763159 O\n0.338817 0.449850 0.263159 O\n0.236841 0.661183 0.949850 O\n0.736841 0.838817 0.050150 O\n0.763159 0.161183 0.550150 O\n0.263159 0.338817 0.449850 O\n0.178959 0.634517 0.031806 O\n0.821041 0.134517 0.468194 O\n0.321041 0.365483 0.531806 O\n0.678959 0.865483 0.968194 O\n0.031806 0.178959 0.634517 O\n0.468194 0.821041 0.134517 O\n0.531806 0.321041 0.365483 O\n0.968194 0.678959 0.865483 O\n0.634517 0.031806 0.178959 O\n0.134517 0.468194 0.821041 O\n0.365483 0.531806 0.321041 O\n0.865483 0.968194 0.678959 O\n0.821041 0.365483 0.968194 O\n0.178959 0.865483 0.531806 O\n0.678959 0.634517 0.468194 O\n0.321041 0.134517 0.031806 O\n0.968194 0.821041 0.365483 O\n0.531806 0.178959 0.865483 O\n0.468194 0.678959 0.634517 O\n0.031806 0.321041 0.134517 O\n0.365483 0.968194 0.821041 O\n0.865483 0.531806 0.178959 O\n0.634517 0.468194 0.678959 O\n0.134517 0.031806 0.321041 O\n0.501791 0.655884 0.992783 O\n0.498209 0.155884 0.507217 O\n0.998209 0.344116 0.492783 O\n0.001791 0.844116 0.007217 O\n0.992783 0.501791 0.655884 O\n0.507217 0.498209 0.155884 O\n0.492783 0.998209 0.344116 O\n0.007217 0.001791 0.844116 O\n0.655884 0.992783 0.501791 O\n0.155884 0.507217 0.498209 O\n0.344116 0.492783 0.998209 O\n0.844116 0.007217 0.001791 O\n0.498209 0.344116 0.007217 O\n0.501791 0.844116 0.492783 O\n0.001791 0.655884 0.507217 O\n0.998209 0.155884 0.992783 O\n0.007217 0.498209 0.344116 O\n0.492783 0.501791 0.844116 O\n0.507217 0.001791 0.655884 O\n0.992783 0.998209 0.155884 O\n0.344116 0.007217 0.498209 O\n0.844116 0.492783 0.501791 O\n0.655884 0.507217 0.001791 O\n0.155884 0.992783 0.998209 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-Ti",
"density": 1.6449601619900516,
"density_atomic": 0.0807183917463752,
"volume": 2378.640057687003,
"volume_molar": 7.46067981498211,
"formula_full": "Cs4 Ti4 H96 S8 O80",
"formula_reduced": "CsTiH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -935.83911161,
"energy_per_atom": -4.874162039635417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.8791116100001,
"band_gap": 0.0348999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.306000Z",
"spacegroup": 205
}
]
}