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{
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{
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{
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{
"id": "mp-1187148",
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{
"id": "mp-1187139",
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"structure_string": "Sr3 Zr1\n1.0\n5.539239 0.000000 0.000000\n0.000000 5.539239 0.000000\n0.000000 0.000000 5.539239\nSr Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Zr\n",
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{
"id": "mp-2809",
"created_at": "2022-09-04T14:42:52.996632Z",
"structure_string": "Sb8 S12\n1.0\n3.870340 0.000000 0.000000\n0.000000 11.230801 0.000000\n0.000000 0.000000 12.133897\nSb S\n8 12\ndirect\n0.750000 0.466596 0.859054 Sb\n0.250000 0.533404 0.140946 Sb\n0.250000 0.966596 0.640946 Sb\n0.750000 0.033404 0.359054 Sb\n0.250000 0.171810 0.966038 Sb\n0.750000 0.828190 0.033962 Sb\n0.750000 0.671810 0.533962 Sb\n0.250000 0.328190 0.466038 Sb\n0.750000 0.057165 0.875896 S\n0.250000 0.942835 0.124104 S\n0.250000 0.557165 0.624104 S\n0.750000 0.442835 0.375896 S\n0.750000 0.375107 0.045291 S\n0.250000 0.624893 0.954709 S\n0.250000 0.875107 0.454709 S\n0.750000 0.124893 0.545291 S\n0.250000 0.187940 0.300800 S\n0.750000 0.812060 0.699200 S\n0.750000 0.687940 0.199200 S\n0.250000 0.312060 0.800800 S\n",
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"formula_full": "Sb8 S12",
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{
"id": "mp-753921",
"created_at": "2022-09-04T14:45:39.084086Z",
"structure_string": "Sb11 S18\n1.0\n6.861754 0.000000 0.000000\n2.197613 7.413895 0.000000\n2.358864 3.255556 14.892793\nSb S\n11 18\ndirect\n0.284757 0.215543 0.922302 Sb\n0.146997 0.866799 0.196599 Sb\n0.525157 0.576364 0.609993 Sb\n0.483377 0.933583 0.386221 Sb\n0.282627 0.717681 0.920753 Sb\n0.714932 0.291247 0.067776 Sb\n0.152421 0.366221 0.193157 Sb\n0.522932 0.056068 0.608944 Sb\n0.493808 0.426830 0.393063 Sb\n0.888182 0.125351 0.801268 Sb\n0.721617 0.786250 0.064493 Sb\n0.984862 0.997464 0.002627 S\n0.140255 0.317805 0.774135 S\n0.533717 0.422069 0.876539 S\n0.198064 0.773921 0.358592 S\n0.717789 0.586930 0.460463 S\n0.977756 0.508331 0.005152 S\n0.141677 0.832671 0.772762 S\n0.286064 0.910952 0.538251 S\n0.754732 0.736316 0.656491 S\n0.442167 0.082876 0.127977 S\n0.548532 0.918155 0.887748 S\n0.200287 0.266497 0.356467 S\n0.717763 0.091477 0.459626 S\n0.866835 0.176123 0.221754 S\n0.279880 0.410738 0.537047 S\n0.799361 0.227981 0.641973 S\n0.445329 0.575169 0.126364 S\n0.871165 0.676288 0.223376 S\n",
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"formula_full": "Sb11 S18",
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{
"id": "mp-1359089",
"created_at": "2022-09-04T14:41:21.127414Z",
"structure_string": "Sb8 S20\n1.0\n7.822434 0.000000 0.000000\n0.000000 8.961680 0.000000\n0.000000 3.052032 13.376414\nSb S\n8 20\ndirect\n0.097878 0.461219 0.618487 Sb\n0.597878 0.038781 0.381513 Sb\n0.902122 0.538781 0.381513 Sb\n0.402122 0.961219 0.618487 Sb\n0.177757 0.589974 0.881110 Sb\n0.677757 0.910026 0.118890 Sb\n0.822243 0.410026 0.118890 Sb\n0.322243 0.089974 0.881110 Sb\n0.282793 0.645730 0.711245 S\n0.782793 0.854270 0.288755 S\n0.717207 0.354270 0.288755 S\n0.217207 0.145730 0.711245 S\n0.364738 0.929516 0.167359 S\n0.864738 0.570484 0.832641 S\n0.635262 0.070484 0.832641 S\n0.135262 0.429516 0.167359 S\n0.361206 0.088632 0.249548 S\n0.861206 0.411368 0.750452 S\n0.638794 0.911368 0.750452 S\n0.138794 0.588632 0.249548 S\n0.052678 0.694956 0.488851 S\n0.552678 0.805044 0.511149 S\n0.947322 0.305044 0.511149 S\n0.447322 0.194956 0.488851 S\n0.780811 0.173258 0.048429 S\n0.280811 0.326742 0.951571 S\n0.219189 0.826742 0.951571 S\n0.719189 0.673258 0.048429 S\n",
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{
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{
"id": "mp-1042075",
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"structure_string": "Sb2 S4\n1.0\n-3.030715 3.030715 5.797597\n3.030715 -3.030715 5.797597\n3.030715 3.030715 -5.797597\nSb S\n2 4\ndirect\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.875000 0.899029 0.524029 S\n0.100971 0.625000 0.975971 S\n0.375000 0.350971 0.475971 S\n0.649029 0.125000 0.024029 S\n",
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{
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{
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{
"id": "mp-1219516",
"created_at": "2022-09-04T14:42:39.386743Z",
"structure_string": "Sb8 Se6 S6\n1.0\n3.952760 0.000000 0.000000\n0.000000 11.505793 0.000000\n0.000000 0.000000 11.997996\nSb Se S\n8 6 6\ndirect\n0.500000 0.208535 0.646787 Sb\n0.500000 0.791465 0.146787 Sb\n0.000000 0.285651 0.353657 Sb\n0.000000 0.714349 0.853657 Sb\n0.000000 0.922042 0.537036 Sb\n0.000000 0.077958 0.037036 Sb\n0.500000 0.584508 0.466846 Sb\n0.500000 0.415492 0.966846 Sb\n0.500000 0.445325 0.286726 Se\n0.500000 0.554675 0.786726 Se\n0.000000 0.376644 0.554666 Se\n0.000000 0.623356 0.054666 Se\n0.500000 0.116377 0.447113 Se\n0.500000 0.883623 0.947113 Se\n0.500000 0.809171 0.624723 S\n0.500000 0.190829 0.124723 S\n0.000000 0.694695 0.378512 S\n0.000000 0.305305 0.878512 S\n0.000000 0.058380 0.703935 S\n0.000000 0.941620 0.203935 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sb",
"Se",
"S"
],
"chemical_system": "S-Sb-Se",
"density": 4.991466183022158,
"density_atomic": 0.036652557218594006,
"volume": 545.6645188689293,
"volume_molar": 16.430342701831844,
"formula_full": "Sb8 Se6 S6",
"formula_reduced": "Sb4(SeS)3",
"formula_anonymous": "A3B3C4",
"energy": -89.49522728,
"energy_per_atom": -4.474761364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64522728,
"band_gap": 1.0358999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.758000Z",
"spacegroup": 26
}
]
}