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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12149",
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"results": [
{
"id": "mp-18798",
"created_at": "2022-09-04T14:43:11.807081Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.849690 0.000000 0.000000\n0.000000 5.633376 0.000000\n0.000000 0.000000 11.056356\nSr Mn O\n4 4 10\ndirect\n0.000000 0.217585 0.866844 Sr\n0.000000 0.782414 0.133156 Sr\n0.000000 0.717586 0.633156 Sr\n0.000000 0.282415 0.366845 Sr\n0.499999 0.242773 0.623836 Mn\n0.499999 0.757228 0.376164 Mn\n0.499999 0.742773 0.876163 Mn\n0.499999 0.257227 0.123837 Mn\n0.499999 0.500000 0.500000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.972985 0.730507 O\n0.499999 0.027016 0.269493 O\n0.499999 0.472983 0.769493 O\n0.499999 0.527016 0.230507 O\n0.000000 0.201623 0.597928 O\n0.000000 0.798376 0.402072 O\n0.000000 0.298376 0.097928 O\n0.000000 0.701623 0.902072 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 5.057081869690921,
"density_atomic": 0.07506992690451719,
"volume": 239.77644234147886,
"volume_molar": 8.02204159284672,
"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -139.18084003,
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"band_gap": 0.2297000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.792000Z",
"spacegroup": 55
},
{
"id": "mp-1379",
"created_at": "2022-09-04T14:43:11.816336Z",
"structure_string": "Sn2 S2\n1.0\n1.902780 -6.053291 0.000000\n1.902780 6.053291 0.000000\n0.000000 0.000000 5.792169\nSn S\n2 2\ndirect\n0.841893 0.158107 0.250000 Sn\n0.158107 0.841893 0.750000 Sn\n0.194318 0.805682 0.250000 S\n0.805682 0.194318 0.750000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 3.752814340433672,
"density_atomic": 0.02997841314813226,
"volume": 133.42934398277887,
"volume_molar": 20.088257274468837,
"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"energy": -18.79994816,
"energy_per_atom": -4.69998704,
"energy_above_hull": null,
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"band_gap": 1.2738,
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"total_magnetization": 9.32e-05,
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"updated_at": "2021-11-28T01:35:56.129000Z",
"spacegroup": 63
},
{
"id": "mp-680340",
"created_at": "2022-09-04T14:43:11.867368Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n11.271340 8.815950 0.000000\n-11.271340 8.815950 0.000000\n0.000000 1.592191 9.522613\nNb Tl S Br\n12 6 2 34\ndirect\n0.063664 0.308997 0.498220 Nb\n0.093505 0.755391 0.380610 Nb\n0.343956 0.666114 0.474382 Nb\n0.906495 0.244609 0.619390 Nb\n0.691003 0.936336 0.001780 Nb\n0.936336 0.691003 0.501780 Nb\n0.755391 0.093505 0.880610 Nb\n0.656044 0.333886 0.525618 Nb\n0.666114 0.343956 0.974382 Nb\n0.308997 0.063664 0.998220 Nb\n0.244609 0.906495 0.119390 Nb\n0.333886 0.656044 0.025618 Nb\n0.600268 0.751261 0.639886 Tl\n0.951569 0.048431 0.250000 Tl\n0.248739 0.399732 0.860114 Tl\n0.751261 0.600268 0.139886 Tl\n0.399732 0.248739 0.360114 Tl\n0.048431 0.951569 0.750000 Tl\n0.693447 0.306553 0.750000 S\n0.306553 0.693447 0.250000 S\n0.056636 0.311004 0.237325 Br\n0.943364 0.688996 0.762675 Br\n0.187320 0.155331 0.073776 Br\n0.311004 0.056636 0.737325 Br\n0.261299 0.478923 0.501483 Br\n0.160774 0.581784 0.980989 Br\n0.637894 0.510584 0.896926 Br\n0.155331 0.187320 0.573776 Br\n0.362106 0.489416 0.103074 Br\n0.006682 0.411253 0.683251 Br\n0.312565 0.829435 0.910239 Br\n0.418216 0.839226 0.519011 Br\n0.829435 0.312565 0.410239 Br\n0.943218 0.164256 0.884468 Br\n0.835744 0.056782 0.615532 Br\n0.478923 0.261299 0.001483 Br\n0.844669 0.812680 0.426224 Br\n0.164256 0.943218 0.384468 Br\n0.588747 0.993318 0.816749 Br\n0.612972 0.387028 0.250000 Br\n0.581784 0.160774 0.480989 Br\n0.170565 0.687435 0.589761 Br\n0.387028 0.612972 0.750000 Br\n0.411253 0.006682 0.183251 Br\n0.510584 0.637894 0.396926 Br\n0.812680 0.844669 0.926224 Br\n0.993318 0.588747 0.316749 Br\n0.489416 0.362106 0.603074 Br\n0.521077 0.738701 0.998517 Br\n0.738701 0.521077 0.498517 Br\n0.839226 0.418216 0.019011 Br\n0.056782 0.835744 0.115532 Br\n0.687435 0.170565 0.089761 Br\n0.688996 0.943364 0.262675 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"S",
"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 4.494293843682126,
"density_atomic": 0.0285340199383211,
"volume": 1892.4778253020763,
"volume_molar": 21.105125646569988,
"formula_full": "Nb12 Tl6 S2 Br34",
"formula_reduced": "Nb6Tl3SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -256.08734896,
"energy_per_atom": -4.742358314074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.92534896,
"band_gap": 0.3198999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7740529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.229000Z",
"spacegroup": 15
},
{
"id": "mp-1209855",
"created_at": "2022-09-04T14:43:12.217767Z",
"structure_string": "Pu8 Mn2\n1.0\n-4.558961 -4.558961 0.000000\n-4.558961 0.000000 -4.558961\n0.000000 -4.558961 -4.558961\nPu Mn\n8 2\ndirect\n0.597669 0.597669 0.597669 Pu\n0.206993 0.597669 0.597669 Pu\n0.597669 0.206993 0.597669 Pu\n0.543007 0.152331 0.152331 Pu\n0.152331 0.152331 0.152331 Pu\n0.597669 0.597669 0.206993 Pu\n0.152331 0.543007 0.152331 Pu\n0.152331 0.152331 0.543007 Pu\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pu",
"Mn"
],
"chemical_system": "Mn-Pu",
"density": 18.06691632798572,
"density_atomic": 0.05276821133508163,
"volume": 189.5080342310513,
"volume_molar": 11.412440572902895,
"formula_full": "Pu8 Mn2",
"formula_reduced": "Pu4Mn",
"formula_anonymous": "AB4",
"energy": -122.04200081,
"energy_per_atom": -12.204200081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.04200081,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.5452655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.421000Z",
"spacegroup": 227
},
{
"id": "mp-530553",
"created_at": "2022-09-04T14:43:11.326291Z",
"structure_string": "Sr8 V12 O36\n1.0\n6.907554 -0.228643 -1.636765\n-3.718854 6.206895 -1.919686\n0.490530 0.780048 18.066002\nSr V O\n8 12 36\ndirect\n0.120692 0.375234 0.874961 Sr\n0.124095 0.378391 0.374896 Sr\n0.701618 0.954222 0.951586 Sr\n0.298888 0.052004 0.548579 Sr\n0.701112 0.947996 0.451421 Sr\n0.298382 0.045778 0.048414 Sr\n0.875905 0.621609 0.625104 Sr\n0.879308 0.624766 0.125039 Sr\n0.090430 0.841537 0.840140 V\n0.088991 0.841511 0.340220 V\n0.332048 0.581935 0.580121 V\n0.505118 0.539853 0.755346 V\n0.504998 0.970578 0.255353 V\n0.332849 0.581357 0.080167 V\n0.667151 0.418643 0.919833 V\n0.495002 0.029422 0.744647 V\n0.494882 0.460147 0.244654 V\n0.667952 0.418065 0.419879 V\n0.911009 0.158489 0.659780 V\n0.909570 0.158463 0.159860 V\n0.221946 0.937994 0.774106 O\n0.259916 0.787675 0.901547 O\n0.047406 0.019227 0.902686 O\n0.295448 0.782114 0.639279 O\n0.173121 0.388839 0.723888 O\n0.224358 0.937261 0.275086 O\n0.078352 0.358866 0.519823 O\n0.258819 0.791028 0.403177 O\n0.545081 0.785790 0.787969 O\n0.042917 0.019197 0.401182 O\n0.299441 0.783346 0.140280 O\n0.174016 0.385874 0.223078 O\n0.077494 0.359647 0.020101 O\n0.509275 0.496746 0.859773 O\n0.462521 0.679771 0.518026 O\n0.538974 0.319549 0.982166 O\n0.488091 0.503286 0.641089 O\n0.472714 0.212013 0.712303 O\n0.527286 0.787987 0.287697 O\n0.511909 0.496714 0.358911 O\n0.461026 0.680451 0.017834 O\n0.537479 0.320229 0.481974 O\n0.490725 0.503254 0.140227 O\n0.922506 0.640353 0.979899 O\n0.825984 0.614126 0.776922 O\n0.700559 0.216654 0.859720 O\n0.957083 0.980803 0.598818 O\n0.454919 0.214210 0.212031 O\n0.741181 0.208972 0.596823 O\n0.921648 0.641134 0.480177 O\n0.775642 0.062739 0.724914 O\n0.826879 0.611161 0.276112 O\n0.704552 0.217886 0.360721 O\n0.952594 0.980773 0.097314 O\n0.740084 0.212325 0.098453 O\n0.778054 0.062006 0.225894 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.02244168209886,
"density_atomic": 0.07184099199360075,
"volume": 779.499258654282,
"volume_molar": 8.38259688916381,
"formula_full": "Sr8 V12 O36",
"formula_reduced": "Sr2V3O9",
"formula_anonymous": "A2B3C9",
"energy": -458.15257514,
"energy_per_atom": -8.181295984642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -413.02057514,
"band_gap": 1.8843,
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"is_magnetic": true,
"total_magnetization": 3.9994864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.504000Z",
"spacegroup": 2
},
{
"id": "mp-1113300",
"created_at": "2022-09-04T14:43:11.340325Z",
"structure_string": "Cs2 In1 Hg1 Br6\n1.0\n0.000000 5.719802 5.719802\n5.719802 0.000000 5.719802\n5.719802 5.719802 0.000000\nCs In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.758283 0.241717 0.241717 Br\n0.241717 0.241717 0.758283 Br\n0.241717 0.758283 0.758283 Br\n0.241717 0.758283 0.241717 Br\n0.758283 0.241717 0.758283 Br\n0.758283 0.758283 0.241717 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg-In",
"density": 4.705928308161496,
"density_atomic": 0.02671941950158438,
"volume": 374.25962788626566,
"volume_molar": 22.53844159916313,
"formula_full": "Cs2 In1 Hg1 Br6",
"formula_reduced": "Cs2InHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.25797477,
"energy_per_atom": -2.925797477,
"energy_above_hull": null,
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"energy_uncorrected": -26.05397477,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.222000Z",
"spacegroup": 225
},
{
"id": "mp-1043996",
"created_at": "2022-09-04T14:43:11.350384Z",
"structure_string": "La2 Mg2 Mn2 Fe2 O12\n1.0\n5.479710 0.000008 0.000005\n0.000008 5.338525 -0.012936\n0.000007 -0.017695 7.650471\nLa Mg Mn Fe O\n2 2 2 2 12\ndirect\n0.033632 0.991971 0.250425 La\n0.466366 0.491973 0.750426 La\n0.554678 0.526226 0.250566 Mg\n0.945331 0.026223 0.750565 Mg\n0.502316 0.999425 0.499288 Mn\n0.997683 0.499418 0.999277 Mn\n0.499842 0.001292 0.002508 Fe\n0.000157 0.501286 0.502508 Fe\n0.019919 0.626964 0.755460 O\n0.194737 0.199645 0.942477 O\n0.203961 0.188601 0.557601 O\n0.296038 0.688600 0.057601 O\n0.305262 0.699644 0.442478 O\n0.480080 0.126964 0.255459 O\n0.543811 0.924016 0.744526 O\n0.727359 0.266047 0.551259 O\n0.733321 0.275819 0.945894 O\n0.766680 0.775819 0.445894 O\n0.772640 0.766046 0.051258 O\n0.956188 0.424015 0.244525 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-Mn-O",
"density": 5.490405037928669,
"density_atomic": 0.08936457627296623,
"volume": 223.80232564309958,
"volume_molar": 6.738845537190516,
"formula_full": "La2 Mg2 Mn2 Fe2 O12",
"formula_reduced": "LaMgMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -158.475957,
"energy_per_atom": -7.92379785,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:01.785000Z",
"spacegroup": 7
},
{
"id": "mp-760175",
"created_at": "2022-09-04T14:43:11.355066Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n6.224351 0.000000 0.000000\n0.000000 6.229378 0.000000\n0.000000 0.000000 8.842649\nLi Fe O F\n4 8 4 12\ndirect\n0.750000 0.467972 0.607917 Li\n0.250000 0.532028 0.392083 Li\n0.250000 0.032028 0.107917 Li\n0.750000 0.967972 0.892083 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.748568 0.239016 Fe\n0.750000 0.248568 0.260984 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.250000 0.251432 0.760984 Fe\n0.250000 0.751432 0.739016 Fe\n0.750000 0.198111 0.481825 O\n0.250000 0.801889 0.518175 O\n0.250000 0.301889 0.981825 O\n0.750000 0.698111 0.018175 O\n0.750000 0.736867 0.474313 F\n0.250000 0.263133 0.525687 F\n0.503374 0.496525 0.255412 F\n0.996626 0.496525 0.255412 F\n0.996626 0.996525 0.244588 F\n0.503374 0.996525 0.244588 F\n0.250000 0.763133 0.974313 F\n0.750000 0.236867 0.025687 F\n0.003374 0.003475 0.755412 F\n0.496626 0.003475 0.755412 F\n0.003374 0.503475 0.744588 F\n0.496626 0.503475 0.744588 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7122865498201425,
"density_atomic": 0.08166517272510825,
"volume": 342.8634149131151,
"volume_molar": 7.374184807360936,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -184.99373848,
"energy_per_atom": -6.606919231428571,
"energy_above_hull": null,
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"band_gap": 2.4982,
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"updated_at": "2021-11-28T01:36:01.030000Z",
"spacegroup": 62
},
{
"id": "mp-1186288",
"created_at": "2022-09-04T14:43:11.356178Z",
"structure_string": "Nd5 Mg1\n1.0\n1.848410 -9.264956 0.000000\n1.848410 9.264956 0.000000\n0.000000 0.000000 5.882012\nNd Mg\n5 1\ndirect\n0.003807 0.996193 0.000000 Nd\n0.673068 0.326932 0.000000 Nd\n0.332289 0.667711 0.000000 Nd\n0.555511 0.444489 0.500000 Nd\n0.880326 0.119674 0.500000 Nd\n0.220515 0.779485 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Nd",
"density": 6.144802249156714,
"density_atomic": 0.029781987565300032,
"volume": 201.4640556425051,
"volume_molar": 20.220748352660635,
"formula_full": "Nd5 Mg1",
"formula_reduced": "Nd5Mg",
"formula_anonymous": "AB5",
"energy": -25.215612320000005,
"energy_per_atom": -4.202602053333334,
"energy_above_hull": null,
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"energy_uncorrected": -25.215612320000005,
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"updated_at": "2021-11-28T01:35:56.651000Z",
"spacegroup": 38
},
{
"id": "mp-1207242",
"created_at": "2022-09-04T14:43:11.361745Z",
"structure_string": "Pr1 Pb2\n1.0\n-1.686570 1.686570 8.704525\n1.686570 -1.686570 8.704525\n1.686570 1.686570 -8.704525\nPr Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.345578 0.345578 0.000000 Pb\n0.654422 0.654422 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
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"density": 9.310412942912928,
"density_atomic": 0.03029056990048144,
"volume": 99.04072488092467,
"volume_molar": 19.881239540178754,
"formula_full": "Pr1 Pb2",
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"formula_anonymous": "AB2",
"energy": -12.56638705,
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"updated_at": "2021-11-28T01:36:01.150000Z",
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},
{
"id": "mp-1520737",
"created_at": "2022-09-04T14:43:11.374015Z",
"structure_string": "Na1 La1 Nb2 O6\n1.0\n-0.000000 -4.055180 -4.055180\n4.055180 -0.000000 -4.055180\n4.055180 -4.055180 -0.000000\nNa La Nb O\n1 1 2 6\ndirect\n0.000000 -0.000000 0.000000 Na\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"La",
"Nb",
"O"
],
"chemical_system": "La-Na-Nb-O",
"density": 5.524365795428469,
"density_atomic": 0.07497899163335177,
"volume": 133.37069200530368,
"volume_molar": 8.031770805145456,
"formula_full": "Na1 La1 Nb2 O6",
"formula_reduced": "NaLaNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.43472146,
"energy_per_atom": -8.643472146,
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"total_magnetization": 9.56e-05,
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"updated_at": "2021-11-28T01:36:10.270000Z",
"spacegroup": 225
},
{
"id": "mp-1213825",
"created_at": "2022-09-04T14:43:11.374998Z",
"structure_string": "Cl4 O20\n1.0\n8.729043 0.000000 0.000000\n0.000000 5.013527 0.000000\n0.000000 3.488941 8.549247\nCl O\n4 20\ndirect\n0.962910 0.407814 0.278485 Cl\n0.037090 0.592186 0.721515 Cl\n0.462910 0.592186 0.221515 Cl\n0.537090 0.407814 0.778485 Cl\n0.617861 0.724252 0.195599 O\n0.382139 0.275748 0.804401 O\n0.117861 0.275748 0.304401 O\n0.882139 0.724252 0.695599 O\n0.385856 0.663684 0.074454 O\n0.614144 0.336316 0.925546 O\n0.885856 0.336316 0.425546 O\n0.114144 0.663684 0.574454 O\n0.874898 0.302979 0.172830 O\n0.125102 0.697021 0.827170 O\n0.374898 0.697021 0.327170 O\n0.625102 0.302979 0.672830 O\n0.694105 0.994387 0.318631 O\n0.305895 0.005613 0.681369 O\n0.194105 0.005613 0.181369 O\n0.805895 0.994387 0.818631 O\n0.978566 0.721391 0.196176 O\n0.021434 0.278609 0.803824 O\n0.478566 0.278609 0.303824 O\n0.521434 0.721391 0.696176 O\n",
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],
"chemical_system": "Cl-O",
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"volume_molar": 9.38809587938945,
"formula_full": "Cl4 O20",
"formula_reduced": "ClO5",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:02.459000Z",
"spacegroup": 14
}
]
}