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{
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"results": [
{
"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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{
"id": "mp-988253",
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"structure_string": "Al12 S18\n1.0\n6.513156 0.000000 0.000000\n-2.852253 6.797145 0.000000\n-0.680630 -3.771224 20.631655\nAl S\n12 18\ndirect\n0.180752 0.510728 0.192459 Al\n0.148501 0.178098 0.744539 Al\n0.598352 0.252985 0.358554 Al\n0.755459 0.476676 0.107950 Al\n0.623984 0.464314 0.429919 Al\n0.147051 0.940915 0.188180 Al\n0.569958 0.088529 0.516967 Al\n0.071426 0.082399 0.626519 Al\n0.521331 0.910049 0.120665 Al\n0.878038 0.319425 0.017897 Al\n0.034919 0.034959 0.324896 Al\n0.117079 0.749714 0.678854 Al\n0.698937 0.066631 0.652463 S\n0.350249 0.348322 0.637961 S\n0.921493 0.630309 0.164874 S\n0.939622 0.645662 0.997756 S\n0.847600 0.815476 0.284158 S\n0.536432 0.855250 0.613247 S\n0.660697 0.026132 0.011257 S\n0.894050 0.414629 0.466544 S\n0.412154 0.097476 0.305358 S\n0.335350 0.326765 0.144032 S\n0.241212 0.142567 0.520473 S\n0.482425 0.903382 0.454123 S\n0.293868 0.078077 0.815874 S\n0.929444 0.381437 0.743734 S\n0.018871 0.351116 0.303044 S\n0.843701 0.190823 0.120297 S\n0.753770 0.808857 0.436529 S\n0.601513 0.316539 0.816757 S\n",
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"volume": 913.3812284911597,
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"formula_full": "Al12 S18",
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"spacegroup": 1
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{
"id": "mp-1228491",
"created_at": "2022-09-04T14:39:42.885948Z",
"structure_string": "Al4 S6\n1.0\n3.252704 5.683798 0.000000\n-3.252704 5.683798 0.000000\n0.000000 3.680415 6.024392\nAl S\n4 6\ndirect\n0.182563 0.985077 0.497223 Al\n0.810312 0.674492 0.511645 Al\n0.985077 0.182563 0.997223 Al\n0.674492 0.810312 0.011645 Al\n0.295480 0.121127 0.113998 S\n0.957065 0.801471 0.126658 S\n0.630633 0.458755 0.125433 S\n0.121127 0.295480 0.613998 S\n0.801471 0.957065 0.626658 S\n0.458755 0.630633 0.625433 S\n",
"nsites": 10,
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"density": 2.2387283251322283,
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"volume": 222.75445444360602,
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"formula_full": "Al4 S6",
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"updated_at": "2021-11-28T01:34:38.896000Z",
"spacegroup": 9
},
{
"id": "mp-699208",
"created_at": "2022-09-04T14:46:03.777680Z",
"structure_string": "Al12 S18\n1.0\n6.846731 0.000000 0.000000\n3.173885 6.375483 0.000000\n2.309378 1.584307 21.868676\nAl S\n12 18\ndirect\n0.574646 0.561166 0.161257 Al\n0.610379 0.488460 0.711767 Al\n0.899624 0.759606 0.267859 Al\n0.628599 0.093449 0.109847 Al\n0.509601 0.508150 0.536867 Al\n0.181007 0.417273 0.221197 Al\n0.672058 0.036592 0.675765 Al\n0.170077 0.693398 0.732780 Al\n0.103721 0.148417 0.178071 Al\n0.437218 0.136489 0.988615 Al\n0.668851 0.270795 0.330318 Al\n0.993940 0.600390 0.601637 Al\n0.483965 0.857660 0.651891 S\n0.495922 0.368460 0.634796 S\n0.880037 0.985473 0.182424 S\n0.762788 0.052931 0.014270 S\n0.457146 0.518550 0.261843 S\n0.974303 0.417504 0.693541 S\n0.133944 0.258124 0.956372 S\n0.644606 0.495827 0.393976 S\n0.776788 0.935027 0.351343 S\n0.372550 0.433868 0.121971 S\n0.181570 0.570867 0.510977 S\n0.911325 0.461311 0.124323 S\n0.656746 0.130978 0.771803 S\n0.632576 0.767303 0.564498 S\n0.018831 0.878508 0.639918 S\n0.413445 0.915695 0.125727 S\n0.797192 0.333223 0.474182 S\n0.956548 0.904506 0.806044 S\n",
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"elements": [
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"volume": 954.5943236796813,
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"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
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"energy": -145.31096921,
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"spacegroup": 1
},
{
"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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"elements": [
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"density": 5.225053136605902,
"density_atomic": 0.04230964097072238,
"volume": 47.27055002390517,
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"formula_full": "Al1 Sb1",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -7.90840997,
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"spacegroup": 119
},
{
"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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"elements": [
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"spacegroup": 186
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{
"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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{
"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-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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"formula_full": "Al8 Sb8",
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{
"id": "mp-685120",
"created_at": "2022-09-04T14:45:40.265158Z",
"structure_string": "Al16 Se24\n1.0\n-3.761643 3.761643 15.946053\n3.761643 -3.761643 15.946053\n3.761643 3.761643 -15.946053\nAl Se\n16 24\ndirect\n0.671236 0.671236 0.000000 Al\n0.328764 0.328764 0.000000 Al\n0.421236 0.921236 0.500000 Al\n0.020885 0.793691 0.227195 Al\n0.543691 0.270885 0.727195 Al\n0.078764 0.578764 0.500000 Al\n0.729115 0.456309 0.272805 Al\n0.206309 0.979115 0.772805 Al\n0.543691 0.816496 0.272805 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.125000 0.250000 Al\n0.206309 0.433504 0.227195 Al\n0.875000 0.625000 0.750000 Al\n0.566496 0.793691 0.772805 Al\n0.875000 0.125000 0.250000 Al\n0.183504 0.456309 0.727195 Al\n0.115789 0.875076 0.240713 Se\n0.462895 0.232048 0.769153 Se\n0.767952 0.537105 0.230847 Se\n0.115637 0.374924 0.740713 Se\n0.462895 0.693742 0.230847 Se\n0.625076 0.884363 0.259287 Se\n0.124924 0.884211 0.759287 Se\n0.448129 0.204406 0.243723 Se\n0.789317 0.045594 0.743723 Se\n0.960683 0.204406 0.756277 Se\n0.625076 0.365789 0.740713 Se\n0.124924 0.365637 0.240713 Se\n0.287105 0.556258 0.269153 Se\n0.795594 0.551871 0.756277 Se\n0.443742 0.712895 0.730847 Se\n0.634363 0.875076 0.759287 Se\n0.982048 0.712895 0.269153 Se\n0.287105 0.017952 0.730847 Se\n0.795594 0.039317 0.243723 Se\n0.954406 0.210683 0.256277 Se\n0.306258 0.537105 0.769153 Se\n0.634211 0.374924 0.259287 Se\n0.954406 0.698129 0.743723 Se\n0.301871 0.045594 0.256277 Se\n",
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"volume": 902.5439246550035,
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"formula_full": "Al16 Se24",
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"spacegroup": 141
},
{
"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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"elements": [
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"formula_full": "Al4 Se6",
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{
"id": "mp-1247927",
"created_at": "2022-09-04T14:40:52.841088Z",
"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",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 3.5136409463623504,
"density_atomic": 0.0363763864866817,
"volume": 274.903610991192,
"volume_molar": 16.555082408212414,
"formula_full": "Al4 Se6",
"formula_reduced": "Al2Se3",
"formula_anonymous": "A2B3",
"energy": -46.38886535,
"energy_per_atom": -4.638886535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.55686535,
"band_gap": 0.9578000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.057000Z",
"spacegroup": 146
}
]
}