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{
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"results": [
{
"id": "mp-567478",
"created_at": "2022-09-04T14:41:53.797243Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.983781 0.000000 0.000000\n0.000000 10.102985 0.000000\n0.000000 0.000000 13.014893\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.992654 0.262844 Mn\n0.750000 0.492654 0.237156 Mn\n0.250000 0.507346 0.762844 Mn\n0.250000 0.007346 0.737156 Mn\n0.250000 0.314679 0.462061 Sb\n0.750000 0.185321 0.962061 Sb\n0.250000 0.814679 0.037939 Sb\n0.750000 0.685321 0.537939 Sb\n0.250000 0.054024 0.119319 Se\n0.750000 0.751666 0.176524 Se\n0.750000 0.251666 0.323476 Se\n0.250000 0.748334 0.676524 Se\n0.750000 0.445976 0.619319 Se\n0.250000 0.248334 0.823476 Se\n0.250000 0.554024 0.380681 Se\n0.750000 0.945976 0.880681 Se\n0.250000 0.930946 0.387286 Br\n0.750000 0.569054 0.887286 Br\n0.250000 0.430946 0.112714 Br\n0.750000 0.069054 0.612714 Br\n",
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"density": 5.256188778031776,
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"volume": 523.8244505724729,
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"formula_full": "Mn4 Sb4 Se8 Br4",
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"updated_at": "2021-11-28T01:35:36.175000Z",
"spacegroup": 62
},
{
"id": "mp-760299",
"created_at": "2022-09-04T14:41:36.098177Z",
"structure_string": "Li8 V8 O8 F16\n1.0\n5.275487 0.000000 0.000000\n0.000000 8.824178 0.000000\n0.000000 8.256873 9.546737\nLi V O F\n8 8 8 16\ndirect\n0.072245 0.830268 0.001199 Li\n0.092909 0.952817 0.214451 Li\n0.907091 0.952817 0.714451 Li\n0.927755 0.830268 0.501199 Li\n0.573053 0.634623 0.005960 Li\n0.587829 0.153938 0.196480 Li\n0.412171 0.153938 0.696480 Li\n0.426947 0.634623 0.505960 Li\n0.077488 0.321963 0.190957 V\n0.041429 0.437411 0.420270 V\n0.958571 0.437411 0.920270 V\n0.922512 0.321963 0.690957 V\n0.604332 0.790230 0.195689 V\n0.610344 0.238631 0.434408 V\n0.389656 0.238631 0.934408 V\n0.395668 0.790230 0.695689 V\n0.204307 0.416766 0.562979 O\n0.237861 0.259473 0.068056 O\n0.075849 0.336553 0.826879 O\n0.093800 0.699336 0.795916 O\n0.906200 0.699336 0.295916 O\n0.924151 0.336553 0.326879 O\n0.762139 0.259473 0.568056 O\n0.795693 0.416766 0.062979 O\n0.240414 0.593226 0.074003 F\n0.080108 0.038844 0.804034 F\n0.919892 0.038844 0.304034 F\n0.759586 0.593226 0.574003 F\n0.724947 0.773348 0.057192 F\n0.722495 0.939416 0.566861 F\n0.711306 0.097386 0.063637 F\n0.579328 0.513604 0.822013 F\n0.571274 0.852833 0.802967 F\n0.579064 0.208114 0.807271 F\n0.420936 0.208114 0.307271 F\n0.428726 0.852833 0.302967 F\n0.420672 0.513604 0.322013 F\n0.288694 0.097386 0.563637 F\n0.277505 0.939416 0.066861 F\n0.275053 0.773348 0.557192 F\n",
"nsites": 40,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3442192692806065,
"density_atomic": 0.09000532731790635,
"volume": 444.4181382588239,
"volume_molar": 6.690871462229447,
"formula_full": "Li8 V8 O8 F16",
"formula_reduced": "LiVOF2",
"formula_anonymous": "ABCD2",
"energy": -274.72262719,
"energy_per_atom": -6.868065679750001,
"energy_above_hull": null,
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"band_gap": 1.13,
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"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.627000Z",
"spacegroup": 7
},
{
"id": "mp-1079461",
"created_at": "2022-09-04T14:41:48.973313Z",
"structure_string": "Ag4 I2 O2 F2\n1.0\n7.909823 0.000000 0.000000\n0.000000 4.639017 0.000000\n0.000000 0.234757 6.156957\nAg I O F\n4 2 2 2\ndirect\n0.994111 0.014968 0.734305 Ag\n0.494111 0.985032 0.265695 Ag\n0.430946 0.025446 0.734565 Ag\n0.930946 0.974554 0.265435 Ag\n0.717351 0.312677 0.511136 I\n0.217351 0.687323 0.488864 I\n0.883909 0.740336 0.981461 O\n0.383909 0.259664 0.018539 O\n0.558823 0.706045 0.991852 F\n0.058823 0.293955 0.008148 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ag",
"I",
"O",
"F"
],
"chemical_system": "Ag-F-I-O",
"density": 5.551325674279469,
"density_atomic": 0.044263031038879665,
"volume": 225.92216947854794,
"volume_molar": 13.605351054043917,
"formula_full": "Ag4 I2 O2 F2",
"formula_reduced": "Ag2IOF",
"formula_anonymous": "ABCD2",
"energy": -31.00246596,
"energy_per_atom": -3.100246596,
"energy_above_hull": null,
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"energy_uncorrected": -27.94646596,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.703000Z",
"spacegroup": 4
},
{
"id": "mp-551214",
"created_at": "2022-09-04T14:46:00.880184Z",
"structure_string": "Ce2 Cr2 S4 O2\n1.0\n1.889036 5.651850 0.000000\n-1.889036 5.651850 0.000000\n0.000000 0.030118 8.026830\nCe Cr S O\n2 2 4 2\ndirect\n0.734682 0.734682 0.293387 Ce\n0.265318 0.265318 0.706613 Ce\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.451204 0.451204 0.297711 S\n0.858759 0.858759 0.965223 S\n0.141241 0.141241 0.034777 S\n0.548796 0.548796 0.702289 S\n0.173612 0.173612 0.433180 O\n0.826388 0.826388 0.566820 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Cr",
"S",
"O"
],
"chemical_system": "Ce-Cr-O-S",
"density": 5.275073310309932,
"density_atomic": 0.05834384912840924,
"volume": 171.39767343753675,
"volume_molar": 10.321809153773593,
"formula_full": "Ce2 Cr2 S4 O2",
"formula_reduced": "CeCrS2O",
"formula_anonymous": "ABCD2",
"energy": -79.58338939,
"energy_per_atom": -7.958338938999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -72.19938939,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.864000Z",
"spacegroup": 12
},
{
"id": "mp-1220158",
"created_at": "2022-09-04T14:46:06.210744Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n-1.988476 1.988476 5.459831\n1.988476 -1.988476 5.459831\n1.988476 1.988476 -5.459831\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.622875 0.622875 0.000000 Ge\n0.377125 0.377125 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Mn-Nd",
"density": 7.6976872540794385,
"density_atomic": 0.05790153879592511,
"volume": 86.3534908393813,
"volume_molar": 10.400657539042493,
"formula_full": "Nd1 Mn1 Fe1 Ge2",
"formula_reduced": "NdMnFeGe2",
"formula_anonymous": "ABCD2",
"energy": -33.98500691,
"energy_per_atom": -6.797001382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -33.98500691,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.538000Z",
"spacegroup": 119
},
{
"id": "mp-1227444",
"created_at": "2022-09-04T14:46:06.542306Z",
"structure_string": "Bi1 Pb1 Br1 O2\n1.0\n-2.004951 2.004951 6.596580\n2.004951 -2.004951 6.596580\n2.004951 2.004951 -6.596580\nBi Pb Br O\n1 1 1 2\ndirect\n0.340433 0.340433 0.000000 Bi\n0.652174 0.652174 0.000000 Pb\n0.994050 0.994050 0.000000 Br\n0.756671 0.256671 0.500000 O\n0.256671 0.756671 0.500000 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Bi",
"Pb",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Pb",
"density": 8.267326653823874,
"density_atomic": 0.047139356862169156,
"volume": 106.06848147333677,
"volume_molar": 12.775186512637724,
"formula_full": "Bi1 Pb1 Br1 O2",
"formula_reduced": "BiPbBrO2",
"formula_anonymous": "ABCD2",
"energy": -27.0771953,
"energy_per_atom": -5.41543906,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -25.1691953,
"band_gap": 1.5539000000000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.184000Z",
"spacegroup": 107
},
{
"id": "mp-1206183",
"created_at": "2022-09-04T14:46:10.522371Z",
"structure_string": "Tb2 Si2 Os4 C2\n1.0\n1.939579 -5.560702 0.000000\n1.939579 5.560702 0.000000\n0.000000 0.000000 7.146246\nTb Si Os C\n2 2 4 2\ndirect\n0.546701 0.453299 0.250000 Tb\n0.453299 0.546701 0.750000 Tb\n0.267905 0.732095 0.250000 Si\n0.732095 0.267905 0.750000 Si\n0.834656 0.165344 0.058927 Os\n0.165344 0.834656 0.941073 Os\n0.165344 0.834656 0.558927 Os\n0.834656 0.165344 0.441073 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tb",
"Si",
"Os",
"C"
],
"chemical_system": "C-Os-Si-Tb",
"density": 12.48457185867443,
"density_atomic": 0.06487165043240306,
"volume": 154.15054085019935,
"volume_molar": 9.283162552300306,
"formula_full": "Tb2 Si2 Os4 C2",
"formula_reduced": "TbSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.62540664,
"energy_per_atom": -8.862540663999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:21.319000Z",
"spacegroup": 63
},
{
"id": "mp-753408",
"created_at": "2022-09-04T14:46:11.955546Z",
"structure_string": "K2 Li2 Co2 O4\n1.0\n1.694407 5.453708 0.000000\n-1.694407 5.453708 0.000000\n0.000000 4.256945 7.202510\nK Li Co O\n2 2 2 4\ndirect\n0.164509 0.164509 0.872469 K\n0.835491 0.835491 0.127531 K\n0.339675 0.339675 0.444854 Li\n0.660325 0.660325 0.555146 Li\n0.038906 0.038906 0.321312 Co\n0.961094 0.961094 0.678688 Co\n0.538060 0.538060 0.196520 O\n0.835494 0.835494 0.564174 O\n0.164506 0.164506 0.435826 O\n0.461940 0.461940 0.803480 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Co",
"O"
],
"chemical_system": "Co-K-Li-O",
"density": 3.4173162441927296,
"density_atomic": 0.07512362152622931,
"volume": 133.1139233817224,
"volume_molar": 8.016307837205876,
"formula_full": "K2 Li2 Co2 O4",
"formula_reduced": "KLiCoO2",
"formula_anonymous": "ABCD2",
"energy": -55.98306293,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.835000Z",
"spacegroup": 12
},
{
"id": "mp-559242",
"created_at": "2022-09-04T14:46:11.009003Z",
"structure_string": "K4 Na4 Mn4 O8\n1.0\n-0.253637 6.807406 -0.000004\n-0.000004 -0.000004 7.055912\n6.812138 -0.001119 -0.000004\nK Na Mn O\n4 4 4 8\ndirect\n0.500006 0.999999 0.000004 K\n0.000005 0.500000 0.500011 K\n0.000009 0.250002 0.000007 K\n0.000009 0.749999 0.000007 K\n0.649662 0.249998 0.649662 Na\n0.350355 0.250000 0.350358 Na\n0.649663 0.750002 0.649662 Na\n0.350355 0.750000 0.350358 Na\n0.624593 0.499999 0.160717 Mn\n0.160714 0.000000 0.624592 Mn\n0.375352 0.500000 0.839252 Mn\n0.839246 0.000000 0.375340 Mn\n0.697053 0.749988 0.302949 O\n0.697054 0.250013 0.302949 O\n0.302953 0.249997 0.697061 O\n0.302953 0.750005 0.697059 O\n0.692744 0.500000 0.864350 O\n0.307248 0.500000 0.135679 O\n0.864350 0.000000 0.692736 O\n0.135673 0.999999 0.307248 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Na",
"Mn",
"O"
],
"chemical_system": "K-Mn-Na-O",
"density": 3.0251880863977108,
"density_atomic": 0.061124371639725276,
"volume": 327.2017276166455,
"volume_molar": 9.852274303113091,
"formula_full": "K4 Na4 Mn4 O8",
"formula_reduced": "KNaMnO2",
"formula_anonymous": "ABCD2",
"energy": -119.69229808,
"energy_per_atom": -5.984614904,
"energy_above_hull": null,
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"energy_uncorrected": -107.52429808,
"band_gap": 0.2744999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.406000Z",
"spacegroup": 66
},
{
"id": "mp-639335",
"created_at": "2022-09-04T14:46:10.648748Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.925474 0.000000 0.000000\n0.000000 10.900101 0.000000\n0.000000 0.081373 27.606783\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.000530 0.499162 Mn\n0.500000 0.930302 0.244423 Mn\n0.500000 0.424895 0.255835 Mn\n0.500000 0.575758 0.744119 Mn\n0.500000 0.999061 0.000363 Mn\n0.500000 0.068948 0.755586 Mn\n0.500000 0.514285 0.502540 Mn\n0.500000 0.499830 0.999777 Mn\n0.500000 0.352290 0.144084 Sb\n0.000000 0.173075 0.397739 Sb\n0.500000 0.145269 0.643643 Sb\n0.000000 0.825285 0.602991 Sb\n0.000000 0.328130 0.896673 Sb\n0.500000 0.853930 0.355898 Sb\n0.000000 0.671807 0.102972 Sb\n0.500000 0.647910 0.855831 Sb\n0.500000 0.730576 0.035652 Se\n0.000000 0.722407 0.790758 Se\n0.000000 0.217637 0.708632 Se\n0.500000 0.229540 0.464548 Se\n0.500000 0.766365 0.535353 Se\n0.500000 0.426658 0.818745 Se\n0.000000 0.948337 0.434061 Se\n0.000000 0.048751 0.565702 Se\n0.500000 0.573603 0.180923 Se\n0.000000 0.551436 0.933521 Se\n0.500000 0.269597 0.963928 Se\n0.000000 0.780964 0.291039 Se\n0.500000 0.922534 0.680399 Se\n0.500000 0.076300 0.319238 Se\n0.000000 0.277887 0.209049 Se\n0.000000 0.448782 0.065839 Se\n0.500000 0.416453 0.578722 Br\n0.000000 0.945420 0.182923 Br\n0.000000 0.054559 0.816981 Br\n0.500000 0.580190 0.421896 Br\n0.000000 0.555505 0.682988 Br\n0.500000 0.082936 0.078512 Br\n0.500000 0.918216 0.921992 Br\n0.000000 0.444044 0.316963 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 4.661742573496187,
"density_atomic": 0.03386269839301351,
"volume": 1181.2407722431456,
"volume_molar": 17.783995504748308,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.62130519,
"energy_per_atom": -5.01553262975,
"energy_above_hull": null,
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"band_gap": 0.1832000000000002,
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"updated_at": "2021-11-28T01:37:23.723000Z",
"spacegroup": 6
},
{
"id": "mp-1236275",
"created_at": "2022-09-04T14:47:45.139992Z",
"structure_string": "Li1 Pr1 Nd1 O2\n1.0\n2.368945 0.913734 5.637769\n-2.368945 0.913734 5.637769\n0.000000 -2.071590 5.680689\nLi Pr Nd O\n1 1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nd\n0.259944 0.259944 0.257225 O\n0.740056 0.740056 0.742775 O\n",
"nsites": 5,
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"elements": [
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"Pr",
"Nd",
"O"
],
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"density": 6.733168474027991,
"density_atomic": 0.06255693964336623,
"volume": 79.92718359473358,
"volume_molar": 9.62665500315697,
"formula_full": "Li1 Pr1 Nd1 O2",
"formula_reduced": "LiPrNdO2",
"formula_anonymous": "ABCD2",
"energy": -30.30603907,
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.93203907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.305000Z",
"spacegroup": 12
},
{
"id": "mp-655834",
"created_at": "2022-09-04T14:47:57.270909Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.937602 0.000000 0.000000\n0.000000 10.723516 0.000000\n0.000000 0.000000 27.553050\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.569708 0.243753 Mn\n0.500000 0.069708 0.256247 Mn\n0.500000 0.930292 0.743753 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.430292 0.756247 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.148018 0.144278 Sb\n0.000000 0.323645 0.396903 Sb\n0.500000 0.351982 0.644278 Sb\n0.000000 0.676355 0.603097 Sb\n0.000000 0.176355 0.896903 Sb\n0.500000 0.648018 0.355722 Sb\n0.000000 0.823645 0.103097 Sb\n0.500000 0.851982 0.855722 Sb\n0.500000 0.765922 0.034579 Se\n0.000000 0.780968 0.789600 Se\n0.000000 0.280968 0.710400 Se\n0.500000 0.265922 0.465421 Se\n0.500000 0.734078 0.534579 Se\n0.500000 0.081309 0.819430 Se\n0.000000 0.552618 0.433878 Se\n0.000000 0.447382 0.566122 Se\n0.500000 0.918691 0.180570 Se\n0.000000 0.947382 0.933878 Se\n0.500000 0.234078 0.965421 Se\n0.000000 0.719032 0.289600 Se\n0.500000 0.581309 0.680570 Se\n0.500000 0.418691 0.319430 Se\n0.000000 0.219032 0.210400 Se\n0.000000 0.052618 0.066122 Se\n0.500000 0.084162 0.580014 Br\n0.000000 0.556431 0.181770 Br\n0.000000 0.443569 0.818230 Br\n0.500000 0.915838 0.419986 Br\n0.000000 0.943569 0.681770 Br\n0.500000 0.415838 0.080014 Br\n0.500000 0.584162 0.919986 Br\n0.000000 0.056431 0.318230 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 4.7331254462731875,
"density_atomic": 0.03438122052356126,
"volume": 1163.4258293008597,
"volume_molar": 17.515785269673774,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.55982093,
"energy_per_atom": -5.01399552325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.73582093,
"band_gap": 0.1501999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.99999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.483000Z",
"spacegroup": 55
}
]
}