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{
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"results": [
{
"id": "mp-684638",
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"structure_string": "Al16 S24\n1.0\n-3.548509 3.548509 15.041868\n3.548509 -3.548509 15.041868\n3.548509 3.548509 -15.041868\nAl S\n16 24\ndirect\n0.170371 0.170371 0.000000 Al\n0.829629 0.829629 0.000000 Al\n0.521458 0.293030 0.228428 Al\n0.920371 0.420371 0.500000 Al\n0.043030 0.771458 0.728428 Al\n0.228542 0.956970 0.271572 Al\n0.579629 0.079629 0.500000 Al\n0.706970 0.478542 0.771572 Al\n0.043030 0.314602 0.271572 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.706970 0.935398 0.228428 Al\n0.064602 0.293030 0.771572 Al\n0.375000 0.625000 0.250000 Al\n0.685398 0.956970 0.728428 Al\n0.616884 0.374510 0.242374 S\n0.961978 0.732429 0.770451 S\n0.617865 0.875490 0.742374 S\n0.267571 0.038022 0.229549 S\n0.961978 0.191527 0.229549 S\n0.625490 0.383116 0.757626 S\n0.124510 0.382135 0.257626 S\n0.465962 0.703280 0.762682 S\n0.284038 0.546720 0.737318 S\n0.940597 0.703280 0.237318 S\n0.124510 0.866884 0.742374 S\n0.625490 0.867865 0.242374 S\n0.296720 0.059403 0.762682 S\n0.788022 0.058473 0.270451 S\n0.132135 0.374510 0.757626 S\n0.482429 0.211978 0.270451 S\n0.941527 0.211978 0.729549 S\n0.788022 0.517571 0.729549 S\n0.296720 0.534038 0.237318 S\n0.453280 0.715962 0.262682 S\n0.133116 0.875490 0.257626 S\n0.808473 0.038022 0.770451 S\n0.453280 0.190597 0.737318 S\n0.809403 0.546720 0.262682 S\n",
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{
"id": "mp-643430",
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"structure_string": "Al12 S18\n1.0\n7.685572 -0.491385 -0.759203\n-4.253582 5.975065 0.465019\n-1.570420 1.069744 20.853802\nAl S\n12 18\ndirect\n0.434069 0.332018 0.806932 Al\n0.361508 0.030473 0.255915 Al\n0.685339 0.650657 0.640768 Al\n0.026083 0.719139 0.891706 Al\n0.518215 0.838844 0.571486 Al\n0.479769 0.799074 0.812536 Al\n0.393837 0.514012 0.483293 Al\n0.677073 0.012895 0.374331 Al\n0.238651 0.392657 0.878656 Al\n0.088262 0.443184 0.981192 Al\n0.313165 0.997866 0.674832 Al\n0.521802 0.630663 0.321136 Al\n0.996569 0.370270 0.347586 S\n0.378228 0.004762 0.362177 S\n0.749333 0.711794 0.835164 S\n0.065885 0.706161 0.001569 S\n0.582892 0.968239 0.716160 S\n0.233717 0.315473 0.385535 S\n0.319142 0.368369 0.988228 S\n0.171370 0.513951 0.534820 S\n0.976606 0.680416 0.694399 S\n0.372770 0.993407 0.855599 S\n0.717004 0.900653 0.480135 S\n0.607931 0.417313 0.545441 S\n0.072854 0.784434 0.184033 S\n0.589664 0.454597 0.257518 S\n0.375121 0.333129 0.696256 S\n0.913513 0.344198 0.878678 S\n0.372368 0.050493 0.562870 S\n0.767263 0.720861 0.185166 S\n",
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"elements": [
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"volume": 906.9227954121047,
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"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
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"energy": -143.77577484,
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{
"id": "mp-1228158",
"created_at": "2022-09-04T14:40:29.101996Z",
"structure_string": "Al5 S8\n1.0\n0.000000 4.971947 4.971947\n4.971947 0.000000 4.971947\n4.971947 4.971947 0.000000\nAl S\n5 8\ndirect\n0.633303 0.633303 0.100091 Al\n0.633303 0.100091 0.633303 Al\n0.100091 0.633303 0.633303 Al\n0.633303 0.633303 0.633303 Al\n0.250000 0.250000 0.250000 Al\n0.870899 0.870899 0.387302 S\n0.870899 0.387302 0.870899 S\n0.387302 0.870899 0.870899 S\n0.870899 0.870899 0.870899 S\n0.383702 0.383702 0.848894 S\n0.383702 0.848894 0.383702 S\n0.848894 0.383702 0.383702 S\n0.383702 0.383702 0.383702 S\n",
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"volume": 245.8156149704858,
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"formula_full": "Al5 S8",
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"formula_anonymous": "A5B8",
"energy": -68.11698592,
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{
"id": "mp-1376661",
"created_at": "2022-09-04T14:42:51.476169Z",
"structure_string": "Al12 S18\n1.0\n6.475790 0.000000 0.000000\n-2.784261 6.801359 0.000000\n-0.873776 -3.705426 20.591211\nAl S\n12 18\ndirect\n0.372864 0.704881 0.193068 Al\n0.894406 0.924879 0.744085 Al\n0.955429 0.606085 0.359232 Al\n0.865623 0.584762 0.108294 Al\n0.053271 0.892115 0.428514 Al\n0.332768 0.131841 0.187464 Al\n0.089456 0.603468 0.516707 Al\n0.697258 0.710153 0.625669 Al\n0.640005 0.032662 0.121344 Al\n0.892930 0.336115 0.018808 Al\n0.361667 0.359533 0.325168 Al\n0.799333 0.429997 0.678864 Al\n0.351017 0.721287 0.652414 S\n0.983950 0.988711 0.637823 S\n0.085832 0.797626 0.164836 S\n0.935684 0.641845 0.998431 S\n0.133268 0.101507 0.283840 S\n0.151819 0.467291 0.614465 S\n0.669086 0.037455 0.011772 S\n0.363450 0.877402 0.465180 S\n0.717793 0.398209 0.305601 S\n0.482829 0.476236 0.144401 S\n0.763131 0.663784 0.519865 S\n0.937511 0.354824 0.454559 S\n0.111179 0.895613 0.815967 S\n0.667854 0.122451 0.742482 S\n0.321134 0.654264 0.303744 S\n0.965166 0.309363 0.121322 S\n0.190503 0.240995 0.437130 S\n0.417904 0.138764 0.814834 S\n",
"nsites": 30,
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"elements": [
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"density": 1.6496002035840165,
"density_atomic": 0.03307888863650362,
"volume": 906.9228512983968,
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"formula_full": "Al12 S18",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:35:52.397000Z",
"spacegroup": 1
},
{
"id": "mp-2624",
"created_at": "2022-09-04T14:44:24.889093Z",
"structure_string": "Al1 Sb1\n1.0\n0.000000 3.116880 3.116880\n3.116880 0.000000 3.116880\n3.116880 3.116880 0.000000\nAl Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Sb\n",
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"volume": 60.56061019922535,
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"updated_at": "2021-11-28T01:36:41.946000Z",
"spacegroup": 216
},
{
"id": "mp-1018100",
"created_at": "2022-09-04T14:44:57.485969Z",
"structure_string": "Al2 Sb2\n1.0\n2.200212 -3.810879 0.000000\n2.200212 3.810879 0.000000\n0.000000 0.000000 7.220631\nAl Sb\n2 2\ndirect\n0.666667 0.333333 0.499921 Al\n0.333333 0.666667 0.999921 Al\n0.666667 0.333333 0.875179 Sb\n0.333333 0.666667 0.375179 Sb\n",
"nsites": 4,
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"density": 4.079590077867842,
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"formula_full": "Al2 Sb2",
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{
"id": "mp-1228806",
"created_at": "2022-09-04T14:42:20.522739Z",
"structure_string": "Al1 Sb1\n1.0\n-2.717718 2.717718 1.600007\n2.717718 -2.717718 1.600007\n2.717718 2.717718 -1.600007\nAl Sb\n1 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-15621",
"created_at": "2022-09-04T14:39:39.968780Z",
"structure_string": "Al8 Sb8\n1.0\n7.612633 0.000000 0.000000\n0.000000 7.612633 0.000000\n0.000000 0.000000 7.612633\nAl Sb\n8 8\ndirect\n0.343055 0.343055 0.343055 Al\n0.156945 0.656945 0.843055 Al\n0.843055 0.156945 0.656945 Al\n0.656945 0.843055 0.156945 Al\n0.656945 0.656945 0.656945 Al\n0.843055 0.343055 0.156945 Al\n0.156945 0.843055 0.343055 Al\n0.343055 0.156945 0.843055 Al\n0.140905 0.140905 0.140905 Sb\n0.359095 0.859095 0.640905 Sb\n0.640905 0.359095 0.859095 Sb\n0.859095 0.640905 0.359095 Sb\n0.859095 0.859095 0.859095 Sb\n0.640905 0.140905 0.359095 Sb\n0.359095 0.640905 0.140905 Sb\n0.140905 0.359095 0.640905 Sb\n",
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{
"id": "mp-1023918",
"created_at": "2022-09-04T14:39:11.084902Z",
"structure_string": "Al2 Sb2\n1.0\n2.844294 -3.242469 0.000000\n2.844294 3.242469 0.000000\n0.000000 0.000000 5.218031\nAl Sb\n2 2\ndirect\n0.625944 0.374056 0.750000 Al\n0.374056 0.625944 0.250000 Al\n0.195299 0.804701 0.750000 Sb\n0.804701 0.195299 0.250000 Sb\n",
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{
"id": "mp-1247838",
"created_at": "2022-09-04T14:45:53.321756Z",
"structure_string": "Al4 Se6\n1.0\n24.880681 0.019323 0.054757\n12.445726 7.316565 0.067552\n8.330696 0.098343 15.663395\nAl Se\n4 6\ndirect\n0.785855 0.353290 0.607830 Al\n0.947014 0.666284 0.159815 Al\n0.133989 0.318524 0.607755 Al\n0.472558 0.328093 0.607674 Al\n0.992734 0.666910 0.020937 Se\n0.420470 0.320258 0.745695 Se\n0.600034 0.666586 0.199626 Se\n0.759763 0.327185 0.745783 Se\n0.646837 0.666451 0.059485 Se\n0.074078 0.353086 0.745401 Se\n",
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"volume": 2844.1901468546585,
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{
"id": "mp-1247927",
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"structure_string": "Al4 Se6\n1.0\n8.451625 0.000003 8.451625\n4.225812 3.450363 4.225812\n-1.896315 0.000001 7.530731\nAl Se\n4 6\ndirect\n0.045296 0.335762 0.837488 Al\n0.157374 0.666667 0.527878 Al\n0.402824 0.309138 0.837488 Al\n0.714392 0.355098 0.837488 Al\n0.008749 0.666667 0.973752 Se\n0.137549 0.377884 0.493350 Se\n0.336065 0.666667 0.991804 Se\n0.520335 0.283879 0.493350 Se\n0.661983 0.666667 0.014052 Se\n0.848766 0.338235 0.493350 Se\n",
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{
"id": "mp-1228165",
"created_at": "2022-09-04T14:41:33.889360Z",
"structure_string": "Al5 Se8\n1.0\n0.000000 5.265895 5.265895\n5.265895 0.000000 5.265895\n5.265895 5.265895 0.000000\nAl Se\n5 8\ndirect\n0.884972 0.884972 0.345085 Al\n0.884972 0.345085 0.884972 Al\n0.345085 0.884972 0.884972 Al\n0.884972 0.884972 0.884972 Al\n0.500000 0.500000 0.500000 Al\n0.123141 0.123141 0.630578 Se\n0.123141 0.630578 0.123141 Se\n0.630578 0.123141 0.123141 Se\n0.123141 0.123141 0.123141 Se\n0.634151 0.634151 0.097546 Se\n0.634151 0.097546 0.634151 Se\n0.097546 0.634151 0.634151 Se\n0.634151 0.634151 0.634151 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 4.358774072943756,
"density_atomic": 0.044514015335998934,
"volume": 292.0428521640637,
"volume_molar": 13.528639720645094,
"formula_full": "Al5 Se8",
"formula_reduced": "Al5Se8",
"formula_anonymous": "A5B8",
"energy": -60.17621232,
"energy_per_atom": -4.628939409230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.40021232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2957126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.224000Z",
"spacegroup": 216
}
]
}