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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=11475",
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"results": [
{
"id": "mp-1190418",
"created_at": "2022-09-04T14:42:45.418765Z",
"structure_string": "Ba8 U2 Se12\n1.0\n6.454491 -6.400353 0.000000\n6.454491 6.400353 0.000000\n0.107823 0.000000 9.089189\nBa U Se\n8 2 12\ndirect\n0.874715 0.625285 0.250000 Ba\n0.250000 0.874715 0.625285 Ba\n0.625285 0.250000 0.874715 Ba\n0.750000 0.125285 0.374715 Ba\n0.374715 0.750000 0.125285 Ba\n0.125285 0.374715 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.201828 0.561010 0.423483 Se\n0.423483 0.201828 0.561010 Se\n0.561010 0.423483 0.201828 Se\n0.923483 0.061010 0.701828 Se\n0.701828 0.923483 0.061010 Se\n0.061010 0.701828 0.923483 Se\n0.798172 0.438990 0.576517 Se\n0.576517 0.798172 0.438990 Se\n0.438990 0.576517 0.798172 Se\n0.076517 0.938990 0.298172 Se\n0.298172 0.076517 0.938990 Se\n0.938990 0.298172 0.076517 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"U",
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],
"chemical_system": "Ba-Se-U",
"density": 5.577075166799117,
"density_atomic": 0.029295547845477218,
"volume": 750.9673523103771,
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"formula_full": "Ba8 U2 Se12",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:02.241000Z",
"spacegroup": 167
},
{
"id": "mp-972874",
"created_at": "2022-09-04T14:40:22.006339Z",
"structure_string": "Se1 Br3\n1.0\n-1.987703 1.987703 8.639786\n1.987703 -1.987703 8.639786\n1.987703 1.987703 -8.639786\nSe Br\n1 3\ndirect\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Se",
"Br"
],
"chemical_system": "Br-Se",
"density": 3.875493744839585,
"density_atomic": 0.029295035464664467,
"volume": 136.54190672766998,
"volume_molar": 20.55686454882049,
"formula_full": "Se1 Br3",
"formula_reduced": "SeBr3",
"formula_anonymous": "AB3",
"energy": -8.86082143,
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"updated_at": "2021-11-28T01:34:52.202000Z",
"spacegroup": 139
},
{
"id": "mp-1180510",
"created_at": "2022-09-04T14:39:12.587111Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n10.618893 -0.606306 0.000000\n-5.805537 9.505347 0.000000\n0.000000 0.000000 6.307410\nMn C Br N\n2 8 6 2\ndirect\n0.999989 0.999936 0.001760 Mn\n0.000011 0.000064 0.501760 Mn\n0.629101 0.177897 0.869705 C\n0.638987 0.402465 0.694434 C\n0.778148 0.294870 0.897206 C\n0.370899 0.822103 0.369705 C\n0.361013 0.597535 0.194434 C\n0.221852 0.705130 0.397206 C\n0.674715 0.315416 0.797830 C\n0.325285 0.684584 0.297830 C\n0.922584 0.127912 0.251801 Br\n0.225740 0.092623 0.251597 Br\n0.852774 0.783203 0.251254 Br\n0.077416 0.872088 0.751801 Br\n0.774260 0.907377 0.751597 Br\n0.147226 0.216797 0.751254 Br\n0.605903 0.471621 0.600215 N\n0.394097 0.528379 0.100215 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Mn-N",
"density": 1.9279635476996178,
"density_atomic": 0.029294741829759167,
"volume": 614.4447390799204,
"volume_molar": 20.557070599893077,
"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -110.40419021,
"energy_per_atom": -6.133566122777777,
"energy_above_hull": null,
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"energy_uncorrected": -106.47819021,
"band_gap": 0.0837000000000003,
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"is_magnetic": true,
"total_magnetization": 9.9609548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.950000Z",
"spacegroup": 4
},
{
"id": "mp-580161",
"created_at": "2022-09-04T14:39:33.673489Z",
"structure_string": "Na36 In12 Bi24\n1.0\n9.664025 0.000000 0.000000\n0.000000 13.161990 0.000000\n0.000000 3.088183 19.322813\nNa In Bi\n36 12 24\ndirect\n0.573701 0.020384 0.408969 Na\n0.073701 0.479616 0.591031 Na\n0.927493 0.191285 0.069555 Na\n0.178517 0.071714 0.448137 Na\n0.653921 0.742749 0.388019 Na\n0.183370 0.390059 0.285524 Na\n0.809807 0.914549 0.049988 Na\n0.683370 0.109941 0.714476 Na\n0.926299 0.520384 0.408969 Na\n0.072507 0.808715 0.930445 Na\n0.931143 0.851109 0.237312 Na\n0.346079 0.257251 0.611981 Na\n0.673731 0.074584 0.218323 Na\n0.812600 0.266045 0.880596 Na\n0.068857 0.148891 0.762688 Na\n0.846079 0.242749 0.388019 Na\n0.678517 0.428286 0.551863 Na\n0.572507 0.691285 0.069555 Na\n0.187400 0.733955 0.119404 Na\n0.426299 0.979616 0.591031 Na\n0.190193 0.085451 0.950012 Na\n0.312600 0.233955 0.119404 Na\n0.173731 0.425416 0.781677 Na\n0.316630 0.890059 0.285524 Na\n0.816630 0.609941 0.714476 Na\n0.326269 0.925416 0.781677 Na\n0.568857 0.351109 0.237312 Na\n0.826269 0.574584 0.218323 Na\n0.153921 0.757251 0.611981 Na\n0.427493 0.308715 0.930445 Na\n0.687400 0.766045 0.880596 Na\n0.321483 0.571714 0.448137 Na\n0.821483 0.928286 0.551863 Na\n0.690193 0.414549 0.049988 Na\n0.309807 0.585451 0.950012 Na\n0.431143 0.648891 0.762688 Na\n0.066938 0.449525 0.093956 In\n0.577327 0.385720 0.748609 In\n0.933062 0.550475 0.906044 In\n0.077327 0.114280 0.251391 In\n0.433742 0.283697 0.417166 In\n0.566258 0.716303 0.582834 In\n0.933742 0.216303 0.582834 In\n0.422673 0.614280 0.251391 In\n0.433062 0.949525 0.093956 In\n0.922673 0.885720 0.748609 In\n0.066258 0.783697 0.417166 In\n0.566938 0.050475 0.906044 In\n0.377458 0.153554 0.296215 Bi\n0.402821 0.514914 0.632921 Bi\n0.133113 0.330336 0.469178 Bi\n0.366887 0.830336 0.469178 Bi\n0.101711 0.688959 0.792518 Bi\n0.633113 0.169664 0.530822 Bi\n0.103447 0.354359 0.957328 Bi\n0.122542 0.653554 0.296215 Bi\n0.866887 0.669664 0.530822 Bi\n0.896553 0.645641 0.042672 Bi\n0.898289 0.311041 0.207482 Bi\n0.097179 0.014914 0.632921 Bi\n0.398289 0.188959 0.792518 Bi\n0.396553 0.854359 0.957328 Bi\n0.370666 0.496443 0.124237 Bi\n0.902821 0.985086 0.367079 Bi\n0.877458 0.346446 0.703785 Bi\n0.870666 0.003557 0.875763 Bi\n0.629334 0.503557 0.875763 Bi\n0.603447 0.145641 0.042672 Bi\n0.597179 0.485086 0.367079 Bi\n0.601711 0.811041 0.207482 Bi\n0.622542 0.846446 0.703785 Bi\n0.129334 0.996443 0.124237 Bi\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"In",
"Bi"
],
"chemical_system": "Bi-In-Na",
"density": 4.878599024990211,
"density_atomic": 0.029294260838511433,
"volume": 2457.8193113289226,
"volume_molar": 20.55740813259588,
"formula_full": "Na36 In12 Bi24",
"formula_reduced": "Na3InBi2",
"formula_anonymous": "AB2C3",
"energy": -194.16020344,
"energy_per_atom": -2.696669492222222,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -194.16020344,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0179128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.663000Z",
"spacegroup": 14
},
{
"id": "mp-1224343",
"created_at": "2022-09-04T14:43:56.172432Z",
"structure_string": "In4 Cu1 Ag3 Te8\n1.0\n6.523727 0.000000 0.000000\n0.000000 6.523727 0.000000\n0.000000 0.000000 12.833915\nIn Cu Ag Te\n4 1 3 8\ndirect\n0.500000 0.000000 0.252318 In\n0.000000 0.500000 0.747682 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.251526 Ag\n0.500000 0.000000 0.748474 Ag\n0.000000 0.000000 0.000000 Ag\n0.737948 0.267988 0.381201 Te\n0.249376 0.756953 0.874514 Te\n0.262052 0.732012 0.381201 Te\n0.750624 0.243047 0.874514 Te\n0.243047 0.249376 0.125486 Te\n0.732012 0.737948 0.618799 Te\n0.756953 0.750624 0.125486 Te\n0.267988 0.262052 0.618799 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"In",
"Cu",
"Ag",
"Te"
],
"chemical_system": "Ag-Cu-In-Te",
"density": 5.676680827991754,
"density_atomic": 0.029293365243178666,
"volume": 546.1987677815816,
"volume_molar": 20.558036640745236,
"formula_full": "In4 Cu1 Ag3 Te8",
"formula_reduced": "In4CuAg3Te8",
"formula_anonymous": "AB3C4D8",
"energy": -56.57107032,
"energy_per_atom": -3.535691895,
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"energy_uncorrected": -53.19507032,
"band_gap": 0.0874999999999999,
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"updated_at": "2021-11-28T01:36:24.579000Z",
"spacegroup": 81
},
{
"id": "mp-1212039",
"created_at": "2022-09-04T14:48:18.548323Z",
"structure_string": "K8 Ce4 Br20\n1.0\n8.592887 0.000000 0.000000\n0.000000 9.347021 0.000000\n0.000000 0.000000 13.600957\nK Ce Br\n8 4 20\ndirect\n0.950155 0.005657 0.829170 K\n0.049845 0.994343 0.170830 K\n0.450155 0.994343 0.670830 K\n0.049845 0.505657 0.170830 K\n0.549845 0.005657 0.329170 K\n0.950155 0.494343 0.829170 K\n0.549845 0.494343 0.329170 K\n0.450155 0.505657 0.670830 K\n0.923165 0.750000 0.505865 Ce\n0.076835 0.250000 0.494135 Ce\n0.423165 0.250000 0.994135 Ce\n0.576835 0.750000 0.005865 Ce\n0.127128 0.750000 0.681038 Br\n0.872872 0.250000 0.318962 Br\n0.627128 0.250000 0.818962 Br\n0.372872 0.750000 0.181038 Br\n0.834774 0.043516 0.577693 Br\n0.165226 0.956484 0.422307 Br\n0.334774 0.956484 0.922307 Br\n0.165226 0.543516 0.422307 Br\n0.665226 0.043516 0.077693 Br\n0.834774 0.456484 0.577693 Br\n0.665226 0.456484 0.077693 Br\n0.334774 0.543516 0.922307 Br\n0.573892 0.750000 0.507050 Br\n0.426108 0.250000 0.492950 Br\n0.073892 0.250000 0.992950 Br\n0.926108 0.750000 0.007050 Br\n0.665186 0.750000 0.794390 Br\n0.334814 0.250000 0.205610 Br\n0.165186 0.250000 0.705610 Br\n0.834814 0.750000 0.294390 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ce",
"Br"
],
"chemical_system": "Br-Ce-K",
"density": 3.7566274039010663,
"density_atomic": 0.029293292735907556,
"volume": 1092.4002394846714,
"volume_molar": 20.558087526357504,
"formula_full": "K8 Ce4 Br20",
"formula_reduced": "K2CeBr5",
"formula_anonymous": "AB2C5",
"energy": -135.21174667,
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"updated_at": "2021-11-28T01:38:43.931000Z",
"spacegroup": 62
},
{
"id": "mp-1208867",
"created_at": "2022-09-04T14:45:11.076662Z",
"structure_string": "Si4 O2\n1.0\n0.000000 4.678622 4.678622\n4.678622 0.000000 4.678622\n4.678622 4.678622 0.000000\nSi O\n4 2\ndirect\n0.125000 0.125000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.125000 0.625000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.1701844801502803,
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"volume": 204.82542827222937,
"volume_molar": 20.558126004710815,
"formula_full": "Si4 O2",
"formula_reduced": "Si2O",
"formula_anonymous": "AB2",
"energy": -27.47012709,
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"energy_uncorrected": -26.09612709,
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"updated_at": "2021-11-28T01:36:53.106000Z",
"spacegroup": 227
},
{
"id": "mp-540629",
"created_at": "2022-09-04T14:46:10.907310Z",
"structure_string": "Al8 Te8 Cl28\n1.0\n11.474778 0.000000 0.000000\n0.000000 9.550737 0.000000\n0.000000 0.953476 13.706280\nAl Te Cl\n8 8 28\ndirect\n0.177403 0.117984 0.295478 Al\n0.677403 0.882016 0.204522 Al\n0.822597 0.882016 0.704522 Al\n0.322597 0.117984 0.795478 Al\n0.082271 0.739161 0.343963 Al\n0.582271 0.260839 0.156037 Al\n0.917729 0.260839 0.656037 Al\n0.417729 0.739161 0.843963 Al\n0.153726 0.433233 0.034888 Te\n0.653726 0.566767 0.465112 Te\n0.846274 0.566767 0.965112 Te\n0.346274 0.433233 0.534888 Te\n0.935238 0.324101 0.050668 Te\n0.435238 0.675899 0.449332 Te\n0.064762 0.675899 0.949332 Te\n0.564762 0.324101 0.550668 Te\n0.168053 0.109866 0.138622 Cl\n0.668053 0.890134 0.361378 Cl\n0.831947 0.890134 0.861378 Cl\n0.331947 0.109866 0.638622 Cl\n0.122899 0.316751 0.338440 Cl\n0.622899 0.683249 0.161560 Cl\n0.877101 0.683249 0.661560 Cl\n0.377101 0.316751 0.838440 Cl\n0.332793 0.041788 0.364044 Cl\n0.832793 0.958212 0.135956 Cl\n0.667207 0.958212 0.635956 Cl\n0.167207 0.041788 0.864044 Cl\n0.031772 0.969826 0.352654 Cl\n0.531772 0.030174 0.147346 Cl\n0.968228 0.030174 0.647346 Cl\n0.468228 0.969826 0.852654 Cl\n0.146845 0.682867 0.489123 Cl\n0.646845 0.317133 0.010877 Cl\n0.853155 0.317133 0.510877 Cl\n0.353155 0.682867 0.989123 Cl\n0.216144 0.724647 0.238500 Cl\n0.716144 0.275353 0.261500 Cl\n0.783856 0.275353 0.761500 Cl\n0.283856 0.724647 0.738500 Cl\n0.924370 0.637618 0.310456 Cl\n0.424370 0.362382 0.189544 Cl\n0.075630 0.362382 0.689544 Cl\n0.575630 0.637618 0.810456 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Al",
"Te",
"Cl"
],
"chemical_system": "Al-Cl-Te",
"density": 2.464472118236219,
"density_atomic": 0.029292193799247232,
"volume": 1502.1066807611637,
"volume_molar": 20.55885879109116,
"formula_full": "Al8 Te8 Cl28",
"formula_reduced": "Al2Te2Cl7",
"formula_anonymous": "A2B2C7",
"energy": -176.41512262,
"energy_per_atom": -4.009434605,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:20.471000Z",
"spacegroup": 14
},
{
"id": "mp-1111421",
"created_at": "2022-09-04T14:45:10.796286Z",
"structure_string": "K3 Lu1 Cl6\n1.0\n0.000000 5.547437 5.547437\n5.547437 0.000000 5.547437\n5.547437 5.547437 0.000000\nK Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Lu\n0.767992 0.232008 0.232008 Cl\n0.232008 0.232008 0.767992 Cl\n0.232008 0.767992 0.767992 Cl\n0.232008 0.767992 0.232008 Cl\n0.767992 0.232008 0.767992 Cl\n0.767992 0.767992 0.232008 Cl\n",
"nsites": 10,
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"elements": [
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"Lu",
"Cl"
],
"chemical_system": "Cl-K-Lu",
"density": 2.4559304135323274,
"density_atomic": 0.029288212564832338,
"volume": 341.43428786799524,
"volume_molar": 20.56165341831428,
"formula_full": "K3 Lu1 Cl6",
"formula_reduced": "K3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -43.26338162,
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"updated_at": "2021-11-28T01:36:51.296000Z",
"spacegroup": 225
},
{
"id": "mp-27934",
"created_at": "2022-09-04T14:39:15.498890Z",
"structure_string": "Cd2 Br4\n1.0\n2.036919 -3.528047 0.000000\n2.036919 3.528047 0.000000\n0.000000 0.000000 14.255037\nCd Br\n2 4\ndirect\n0.666667 0.333333 0.874968 Cd\n0.333333 0.666667 0.374968 Cd\n0.000000 0.000000 0.765004 Br\n0.000000 0.000000 0.265004 Br\n0.333333 0.666667 0.985028 Br\n0.666667 0.333333 0.485028 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cd",
"Br"
],
"chemical_system": "Br-Cd",
"density": 4.4125644477622945,
"density_atomic": 0.029284970071353538,
"volume": 204.883255314274,
"volume_molar": 20.56393004782627,
"formula_full": "Cd2 Br4",
"formula_reduced": "CdBr2",
"formula_anonymous": "AB2",
"energy": -15.82475656,
"energy_per_atom": -2.6374594266666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.688756560000002,
"band_gap": 2.9381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.601000Z",
"spacegroup": 186
},
{
"id": "mp-1186564",
"created_at": "2022-09-04T14:46:12.331968Z",
"structure_string": "Pm3 Gd1\n1.0\n-2.570368 2.570368 5.169301\n2.570368 -2.570368 5.169301\n2.570368 2.570368 -5.169301\nPm Gd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Gd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Gd"
],
"chemical_system": "Gd-Pm",
"density": 7.198992859166278,
"density_atomic": 0.02928043788475554,
"volume": 136.60997884469978,
"volume_molar": 20.567113045585106,
"formula_full": "Pm3 Gd1",
"formula_reduced": "Pm3Gd",
"formula_anonymous": "AB3",
"energy": -28.28609435,
"energy_per_atom": -7.0715235875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.28609435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2947853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.895000Z",
"spacegroup": 139
},
{
"id": "mp-1218924",
"created_at": "2022-09-04T14:42:46.578545Z",
"structure_string": "Sn1 Te2 Pb1\n1.0\n7.606714 -2.294548 0.000000\n7.606714 2.294548 0.000000\n6.914569 0.000000 3.913538\nSn Te Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.247552 0.247552 0.247552 Te\n0.752448 0.752448 0.752448 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sn",
"Te",
"Pb"
],
"chemical_system": "Pb-Sn-Te",
"density": 7.0633977179900596,
"density_atomic": 0.02927967188057251,
"volume": 136.61355278554396,
"volume_molar": 20.567651114955893,
"formula_full": "Sn1 Te2 Pb1",
"formula_reduced": "SnTe2Pb",
"formula_anonymous": "ABC2",
"energy": -16.223023480000002,
"energy_per_atom": -4.0557558700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.37902348,
"band_gap": 0.4107000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.252000Z",
"spacegroup": 166
}
]
}