HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12111",
"results": [
{
"id": "mp-1223621",
"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Si",
"Ni",
"H",
"O"
],
"chemical_system": "Al-H-K-Ni-O-Si",
"density": 3.3762486340773727,
"density_atomic": 0.08595075017534085,
"volume": 255.96053501708437,
"volume_molar": 7.006501685808141,
"formula_full": "K1 Al1 Si3 Ni3 H2 O12",
"formula_reduced": "KAlSi3Ni3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -158.25982044999998,
"energy_per_atom": -7.193628202272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.39282045,
"band_gap": 3.2453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0060634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.190000Z",
"spacegroup": 1
},
{
"id": "mp-1102662",
"created_at": "2022-09-04T14:43:20.481943Z",
"structure_string": "Ca4 Mg4 Pd4\n1.0\n4.334415 0.000000 0.000000\n0.000000 7.395338 0.000000\n0.000000 0.000000 8.553249\nCa Mg Pd\n4 4 4\ndirect\n0.250000 0.029731 0.324517 Ca\n0.250000 0.529731 0.175483 Ca\n0.750000 0.970269 0.675483 Ca\n0.750000 0.470269 0.824517 Ca\n0.250000 0.140498 0.937835 Mg\n0.250000 0.640498 0.562165 Mg\n0.750000 0.859502 0.062165 Mg\n0.750000 0.359502 0.437835 Mg\n0.250000 0.271389 0.625519 Pd\n0.250000 0.771389 0.874481 Pd\n0.750000 0.728611 0.374481 Pd\n0.750000 0.228611 0.125519 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Pd"
],
"chemical_system": "Ca-Mg-Pd",
"density": 4.137947242882209,
"density_atomic": 0.04376849486724851,
"volume": 274.1698117880556,
"volume_molar": 13.759076656086483,
"formula_full": "Ca4 Mg4 Pd4",
"formula_reduced": "CaMgPd",
"formula_anonymous": "ABC",
"energy": -42.59072297,
"energy_per_atom": -3.549226914166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59072297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.824000Z",
"spacegroup": 62
},
{
"id": "mp-1225517",
"created_at": "2022-09-04T14:43:39.648371Z",
"structure_string": "Dy1 Si1 Ag1\n1.0\n0.000000 0.000000 -3.616803\n-4.425104 -0.000327 0.000000\n-2.212269 3.833546 0.000000\nDy Si Ag\n1 1 1\ndirect\n0.000000 0.000025 0.999964 Dy\n0.500000 0.666595 0.666850 Si\n0.500000 0.333280 0.333287 Ag\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ag"
],
"chemical_system": "Ag-Dy-Si",
"density": 8.077157096726896,
"density_atomic": 0.04889379189529083,
"volume": 61.3574828973112,
"volume_molar": 12.316779956230024,
"formula_full": "Dy1 Si1 Ag1",
"formula_reduced": "DySiAg",
"formula_anonymous": "ABC",
"energy": -14.28986513,
"energy_per_atom": -4.763288376666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.36086513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.987000Z",
"spacegroup": 187
},
{
"id": "mp-1204890",
"created_at": "2022-09-04T14:43:20.421540Z",
"structure_string": "Zr4 N8 O36\n1.0\n-0.276054 -0.462663 -8.201693\n9.316321 0.017428 -1.123837\n-1.196469 -9.873304 2.961652\nZr N O\n4 8 36\ndirect\n0.989742 0.100110 0.140532 Zr\n0.010258 0.899890 0.859468 Zr\n0.401017 0.868359 0.410208 Zr\n0.598983 0.131641 0.589792 Zr\n0.654658 0.140240 0.117804 N\n0.345342 0.859760 0.882196 N\n0.050830 0.359815 0.293060 N\n0.949170 0.640185 0.706940 N\n0.414120 0.656515 0.193376 N\n0.585880 0.343485 0.806624 N\n0.398915 0.670305 0.572581 N\n0.601085 0.329695 0.427419 N\n0.169787 0.245926 0.866230 O\n0.830213 0.754074 0.133770 O\n0.192772 0.203205 0.663030 O\n0.807228 0.796795 0.336970 O\n0.051321 0.103884 0.959977 O\n0.948679 0.896116 0.040023 O\n0.136680 0.961751 0.302392 O\n0.863320 0.038249 0.697608 O\n0.253547 0.011444 0.247874 O\n0.746453 0.988556 0.752126 O\n0.374385 0.040544 0.548785 O\n0.625615 0.959456 0.451215 O\n0.745436 0.058880 0.199410 O\n0.254564 0.941120 0.800590 O\n0.743115 0.203474 0.053625 O\n0.256885 0.796526 0.946375 O\n0.503759 0.157203 0.100299 O\n0.496241 0.842797 0.899701 O\n0.996196 0.250367 0.333153 O\n0.003804 0.749633 0.666847 O\n0.093651 0.325950 0.178461 O\n0.906349 0.674050 0.821539 O\n0.057229 0.479355 0.355863 O\n0.942771 0.520645 0.644137 O\n0.291466 0.674791 0.255084 O\n0.708534 0.325209 0.744916 O\n0.518259 0.762900 0.235055 O\n0.481741 0.237100 0.764945 O\n0.432376 0.557325 0.109647 O\n0.567624 0.442675 0.890353 O\n0.265857 0.743927 0.521511 O\n0.734143 0.256073 0.478489 O\n0.534010 0.703293 0.537341 O\n0.465990 0.296707 0.462659 O\n0.401328 0.581282 0.646020 O\n0.598672 0.418718 0.353980 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 2.272348402959615,
"density_atomic": 0.06238330572170424,
"volume": 769.4366216200685,
"volume_molar": 9.653449252697733,
"formula_full": "Zr4 N8 O36",
"formula_reduced": "ZrN2O9",
"formula_anonymous": "AB2C9",
"energy": -316.6001835,
"energy_per_atom": -6.59583715625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.8041835,
"band_gap": 0.3050000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.996905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.305000Z",
"spacegroup": 2
},
{
"id": "mp-1094561",
"created_at": "2022-09-04T14:43:20.427808Z",
"structure_string": "Mg2 Sb4\n1.0\n1.664591 5.985475 0.000000\n-1.664591 5.985475 0.000000\n0.000000 2.550363 7.908356\nMg Sb\n2 4\ndirect\n0.807894 0.807894 0.646245 Mg\n0.192106 0.192106 0.353755 Mg\n0.157391 0.157391 0.946982 Sb\n0.551242 0.551242 0.656333 Sb\n0.448758 0.448758 0.343667 Sb\n0.842609 0.842609 0.053018 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 5.644270727591392,
"density_atomic": 0.03807403284329253,
"volume": 157.5877192913914,
"volume_molar": 15.816923793668776,
"formula_full": "Mg2 Sb4",
"formula_reduced": "MgSb2",
"formula_anonymous": "AB2",
"energy": -20.57449265,
"energy_per_atom": -3.429082108333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.80649265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.332000Z",
"spacegroup": 12
},
{
"id": "mp-1228879",
"created_at": "2022-09-04T14:43:20.427479Z",
"structure_string": "Ba10 Ge7 O3\n1.0\n6.040201 -10.461936 0.000000\n6.040201 10.461936 0.000000\n0.000000 0.000000 5.040655\nBa Ge O\n10 7 3\ndirect\n0.918793 0.459396 0.000000 Ba\n0.540604 0.459396 0.000000 Ba\n0.540604 0.081207 0.000000 Ba\n0.750278 0.875139 0.000000 Ba\n0.124861 0.249722 0.000000 Ba\n0.124861 0.875139 0.000000 Ba\n0.339309 0.169655 0.500000 Ba\n0.830345 0.169655 0.500000 Ba\n0.830345 0.660691 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.332589 0.455765 0.500000 Ge\n0.544235 0.876824 0.500000 Ge\n0.123176 0.667411 0.500000 Ge\n0.332589 0.876824 0.500000 Ge\n0.123176 0.455765 0.500000 Ge\n0.544235 0.667411 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.258645 0.129322 0.000000 O\n0.870678 0.741355 0.000000 O\n0.870678 0.129322 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.030015491994267,
"density_atomic": 0.031394211253300525,
"volume": 637.0601203716296,
"volume_molar": 19.182328587302486,
"formula_full": "Ba10 Ge7 O3",
"formula_reduced": "Ba10Ge7O3",
"formula_anonymous": "A3B7C10",
"energy": -90.77739582,
"energy_per_atom": -4.538869791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.71639582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2343499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.445000Z",
"spacegroup": 187
},
{
"id": "mp-1079723",
"created_at": "2022-09-04T14:43:20.432918Z",
"structure_string": "Mg2 I4 N4\n1.0\n4.078886 0.000000 0.000000\n0.000000 6.169221 0.000000\n0.000000 0.000000 12.183192\nMg I N\n2 4 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.773033 0.118054 I\n0.500000 0.226967 0.881946 I\n0.500000 0.273033 0.381946 I\n0.500000 0.726967 0.618054 I\n0.000000 0.759862 0.370277 N\n0.000000 0.240138 0.629723 N\n0.000000 0.259862 0.129723 N\n0.000000 0.740138 0.870277 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"I",
"N"
],
"chemical_system": "I-Mg-N",
"density": 3.3162573592221647,
"density_atomic": 0.03261872758657117,
"volume": 306.5723509128207,
"volume_molar": 18.462218503211208,
"formula_full": "Mg2 I4 N4",
"formula_reduced": "Mg(IN)2",
"formula_anonymous": "AB2C2",
"energy": -31.37641743,
"energy_per_atom": -3.137641743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.41641743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9931324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.015000Z",
"spacegroup": 55
},
{
"id": "mp-569859",
"created_at": "2022-09-04T14:43:20.464264Z",
"structure_string": "Mn1 Tl2 Sn1 Te4\n1.0\n-4.339708 4.339708 3.550450\n4.339708 -4.339708 3.550450\n4.339708 4.339708 -3.550450\nMn Tl Sn Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.570257 0.570257 0.647908 Te\n0.429743 0.077651 0.000000 Te\n0.922349 0.922349 0.352092 Te\n0.077651 0.429743 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"Tl",
"Sn",
"Te"
],
"chemical_system": "Mn-Sn-Te-Tl",
"density": 6.7847085141068915,
"density_atomic": 0.029910631149451306,
"volume": 267.4634299766943,
"volume_molar": 20.133780293400704,
"formula_full": "Mn1 Tl2 Sn1 Te4",
"formula_reduced": "MnTl2SnTe4",
"formula_anonymous": "ABC2D4",
"energy": -34.0080511,
"energy_per_atom": -4.2510063875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.3200511,
"band_gap": 0.3098999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0026132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.845000Z",
"spacegroup": 121
},
{
"id": "mp-676249",
"created_at": "2022-09-04T14:43:20.484450Z",
"structure_string": "Sr1 U2 O6\n1.0\n-1.945206 2.765389 5.619630\n1.945206 -2.765389 5.619630\n1.945206 2.765389 -5.619630\nSr U O\n1 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.834710 0.834710 0.000000 U\n0.165290 0.165290 0.000000 U\n0.945006 0.678671 0.266335 O\n0.218895 0.000000 0.218895 O\n0.054994 0.321329 0.733665 O\n0.587663 0.321329 0.266335 O\n0.412337 0.678671 0.733665 O\n0.781105 0.000000 0.781105 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 9.05918366511069,
"density_atomic": 0.07443084754586635,
"volume": 120.91760737312511,
"volume_molar": 8.090920577370815,
"formula_full": "Sr1 U2 O6",
"formula_reduced": "SrU2O6",
"formula_anonymous": "AB2C6",
"energy": -86.98930945,
"energy_per_atom": -9.665478827777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.86730945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9978223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.874000Z",
"spacegroup": 71
},
{
"id": "mp-1518441",
"created_at": "2022-09-04T14:43:20.512760Z",
"structure_string": "Ca4 Sm4 Eu4 Sb4 O24\n1.0\n8.444690 0.000000 0.000000\n0.000000 8.423091 0.000000\n0.000000 0.000000 8.436423\nCa Sm Eu Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.251277 0.249970 0.249951 Sm\n0.748723 0.750030 0.249951 Sm\n0.748723 0.249970 0.750049 Sm\n0.251277 0.750030 0.750049 Sm\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.748096 0.749984 0.750093 Sb\n0.251904 0.250016 0.750093 Sb\n0.251904 0.749984 0.249907 Sb\n0.748096 0.250016 0.249907 Sb\n0.981992 0.203688 0.287638 O\n0.018008 0.796312 0.287638 O\n0.018008 0.203688 0.712362 O\n0.981992 0.796312 0.712362 O\n0.287698 0.983035 0.202176 O\n0.287698 0.016965 0.797824 O\n0.712302 0.016965 0.202176 O\n0.712302 0.983035 0.797824 O\n0.202257 0.286385 0.982944 O\n0.797743 0.286385 0.017056 O\n0.202257 0.713615 0.017056 O\n0.797743 0.713615 0.982944 O\n0.516907 0.302636 0.206640 O\n0.483093 0.697364 0.206640 O\n0.483093 0.302636 0.793360 O\n0.516907 0.697364 0.793360 O\n0.212671 0.517500 0.298639 O\n0.212671 0.482500 0.701361 O\n0.787329 0.482500 0.298639 O\n0.787329 0.517500 0.701361 O\n0.303334 0.207563 0.517706 O\n0.696666 0.207563 0.482294 O\n0.303334 0.792437 0.482294 O\n0.696666 0.792437 0.517706 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ca-Eu-O-Sb-Sm",
"density": 6.200209876057282,
"density_atomic": 0.06665710382645784,
"volume": 600.0860779091188,
"volume_molar": 9.0345070732126,
"formula_full": "Ca4 Sm4 Eu4 Sb4 O24",
"formula_reduced": "CaSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -322.07716793,
"energy_per_atom": -8.051929198249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.58916793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.984231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.655000Z",
"spacegroup": 16
},
{
"id": "mp-29592",
"created_at": "2022-09-04T14:43:20.564642Z",
"structure_string": "Re2 P2 Cl18\n1.0\n7.211337 0.000000 0.000000\n-0.781724 9.321449 0.000000\n-1.152380 -2.174383 9.561275\nRe P Cl\n2 2 18\ndirect\n0.608629 0.630268 0.667973 Re\n0.391371 0.369732 0.332027 Re\n0.051031 0.190368 0.779593 P\n0.948969 0.809632 0.220407 P\n0.371577 0.570783 0.222975 Cl\n0.628423 0.429217 0.777025 Cl\n0.421108 0.171904 0.442499 Cl\n0.578892 0.828096 0.557501 Cl\n0.079631 0.285024 0.245671 Cl\n0.920369 0.714976 0.754329 Cl\n0.515940 0.239676 0.141850 Cl\n0.484060 0.760324 0.858150 Cl\n0.294218 0.517507 0.545927 Cl\n0.705782 0.482493 0.454073 Cl\n0.838942 0.616366 0.111096 Cl\n0.161058 0.383634 0.888904 Cl\n0.946096 0.203110 0.591371 Cl\n0.053904 0.796890 0.408629 Cl\n0.246400 0.055431 0.767778 Cl\n0.753600 0.944569 0.232222 Cl\n0.850583 0.112966 0.871603 Cl\n0.149417 0.887034 0.128397 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Re",
"P",
"Cl"
],
"chemical_system": "Cl-P-Re",
"density": 2.7710072098475673,
"density_atomic": 0.034230059345020894,
"volume": 642.7099578838481,
"volume_molar": 17.5931356101373,
"formula_full": "Re2 P2 Cl18",
"formula_reduced": "RePCl9",
"formula_anonymous": "ABC9",
"energy": -93.63081167,
"energy_per_atom": -4.255945985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.57881167,
"band_gap": 0.1982000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0037226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.503000Z",
"spacegroup": 2
},
{
"id": "mp-1194158",
"created_at": "2022-09-04T14:43:20.459258Z",
"structure_string": "Er4 Mo4 Br4 O16\n1.0\n6.925120 0.000000 0.000000\n-0.507443 7.227184 0.000000\n-3.298593 -2.950066 9.993274\nEr Mo Br O\n4 4 4 16\ndirect\n0.651521 0.114535 0.730799 Er\n0.348479 0.885465 0.269201 Er\n0.385598 0.658584 0.768259 Er\n0.614402 0.341416 0.231741 Er\n0.731389 0.813239 0.133760 Mo\n0.268611 0.186761 0.866240 Mo\n0.773381 0.591490 0.627737 Mo\n0.226619 0.408510 0.372263 Mo\n0.261466 0.996967 0.518630 Br\n0.738534 0.003033 0.481370 Br\n0.191490 0.717078 0.981665 Br\n0.808510 0.282922 0.018335 Br\n0.663838 0.728763 0.957147 O\n0.336162 0.271237 0.042853 O\n0.002350 0.872894 0.206522 O\n0.997650 0.127106 0.793478 O\n0.629929 0.639673 0.201090 O\n0.370071 0.360327 0.798910 O\n0.399271 0.983127 0.817401 O\n0.600729 0.016873 0.182599 O\n0.042576 0.654094 0.671908 O\n0.957424 0.345906 0.328092 O\n0.721652 0.406854 0.700417 O\n0.278348 0.593146 0.299583 O\n0.670238 0.504516 0.449086 O\n0.329762 0.495484 0.550914 O\n0.654312 0.791563 0.703070 O\n0.345688 0.208437 0.296930 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Er",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Er-Mo-O",
"density": 5.40638066058349,
"density_atomic": 0.055982697510145736,
"volume": 500.154534263476,
"volume_molar": 10.75714645388177,
"formula_full": "Er4 Mo4 Br4 O16",
"formula_reduced": "ErMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -219.97884228,
"energy_per_atom": -7.856387224285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.04284228,
"band_gap": 1.9042,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.548000Z",
"spacegroup": 2
}
]
}