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=total_magnetization&page=10",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=8",
"results": [
{
"id": "mp-1032029",
"created_at": "2022-09-04T14:46:16.608827Z",
"structure_string": "Sr1 Mg6 Zn1 O8\n1.0\n8.670666 0.000000 0.000000\n-0.000000 4.519815 0.000000\n0.000000 0.000000 4.519815\nSr Mg Zn O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237957 -0.000000 0.500000 Mg\n0.762043 0.000000 0.500000 Mg\n0.237957 0.500000 -0.000000 Mg\n0.762043 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n0.227763 0.000000 -0.000000 O\n0.772237 -0.000000 0.000000 O\n0.248324 0.500000 0.500000 O\n0.751676 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 4.001611117658556,
"density_atomic": 0.09032879301887566,
"volume": 177.13067412133518,
"volume_molar": 6.666911577952312,
"formula_full": "Sr1 Mg6 Zn1 O8",
"formula_reduced": "SrMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -95.44966357,
"energy_per_atom": -5.965603973125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.95366357,
"band_gap": 3.3705000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.991000Z",
"spacegroup": 123
},
{
"id": "mp-849281",
"created_at": "2022-09-04T14:46:12.948343Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.619484 6.103315 0.000000\n-6.619484 6.103315 0.000000\n0.000000 2.924271 6.063191\nLi Mn P O\n2 8 6 24\ndirect\n0.999145 0.000855 0.750000 Li\n0.000855 0.999145 0.250000 Li\n0.939243 0.631150 0.628360 Mn\n0.631150 0.939243 0.128360 Mn\n0.502514 0.497486 0.750000 Mn\n0.261252 0.738748 0.750000 Mn\n0.497486 0.502514 0.250000 Mn\n0.738748 0.261252 0.250000 Mn\n0.368850 0.060757 0.871640 Mn\n0.060757 0.368850 0.371640 Mn\n0.666097 0.885986 0.620625 P\n0.885986 0.666097 0.120625 P\n0.711522 0.288478 0.750000 P\n0.288478 0.711522 0.250000 P\n0.114014 0.333903 0.879375 P\n0.333903 0.114014 0.379375 P\n0.834216 0.846168 0.599672 O\n0.605102 0.954810 0.806951 O\n0.846168 0.834216 0.099672 O\n0.954810 0.605102 0.306951 O\n0.319328 0.993036 0.607830 O\n0.730618 0.462858 0.754158 O\n0.537864 0.736734 0.668397 O\n0.736928 0.183634 0.959693 O\n0.816366 0.263072 0.540307 O\n0.993036 0.319328 0.107830 O\n0.462858 0.730618 0.254158 O\n0.736734 0.537864 0.168397 O\n0.263266 0.462136 0.831603 O\n0.537142 0.269382 0.745842 O\n0.006963 0.680672 0.892170 O\n0.183634 0.736928 0.459693 O\n0.263072 0.816366 0.040307 O\n0.462136 0.263266 0.331603 O\n0.269382 0.537142 0.245842 O\n0.680672 0.006964 0.392170 O\n0.045190 0.394898 0.693049 O\n0.153832 0.165784 0.900328 O\n0.394898 0.045190 0.193049 O\n0.165784 0.153832 0.400328 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.468124105027226,
"density_atomic": 0.08164673541145749,
"volume": 489.9154852722599,
"volume_molar": 7.3758500320331395,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.8552307,
"energy_per_atom": -8.2213807675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.0232307,
"band_gap": 1.2188,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.240000Z",
"spacegroup": 15
},
{
"id": "mp-541040",
"created_at": "2022-09-04T14:46:16.501026Z",
"structure_string": "Y4 Be4 Ge2 O14\n1.0\n7.461308 0.000000 0.000000\n0.000000 7.461308 0.000000\n0.000000 0.000000 4.833438\nY Be Ge O\n4 4 2 14\ndirect\n0.341750 0.158250 0.505940 Y\n0.841750 0.341750 0.494060 Y\n0.158250 0.658250 0.494060 Y\n0.658250 0.841750 0.505940 Y\n0.134882 0.365118 0.952264 Be\n0.634882 0.134882 0.047736 Be\n0.365118 0.865118 0.047736 Be\n0.865118 0.634882 0.952264 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.813057 O\n0.500000 0.000000 0.186943 O\n0.142076 0.357924 0.281170 O\n0.642076 0.142076 0.718830 O\n0.357924 0.857924 0.718830 O\n0.857924 0.642076 0.281170 O\n0.082054 0.171510 0.784334 O\n0.828490 0.082054 0.215666 O\n0.171510 0.917946 0.215666 O\n0.917946 0.828490 0.784334 O\n0.582054 0.328490 0.215666 O\n0.417946 0.671510 0.215666 O\n0.671510 0.582054 0.784334 O\n0.328490 0.417946 0.784334 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Y",
"density": 4.695864441256906,
"density_atomic": 0.08919184625405208,
"volume": 269.08289275276275,
"volume_molar": 6.751896067771338,
"formula_full": "Y4 Be4 Ge2 O14",
"formula_reduced": "Y2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -197.86407027,
"energy_per_atom": -8.24433626125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.24607027,
"band_gap": 4.5479,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.329000Z",
"spacegroup": 113
},
{
"id": "mp-558432",
"created_at": "2022-09-04T14:46:15.213843Z",
"structure_string": "Na24 P8 S16 O16\n1.0\n5.899039 0.000000 0.000000\n0.000000 11.426414 0.000000\n0.000000 0.000000 17.741905\nNa P S O\n24 8 16 16\ndirect\n0.347673 0.171490 0.946524 Na\n0.192253 0.619278 0.736441 Na\n0.192253 0.119278 0.763559 Na\n0.307747 0.619278 0.236441 Na\n0.237296 0.379013 0.591128 Na\n0.847673 0.328510 0.946524 Na\n0.237296 0.879013 0.908872 Na\n0.807747 0.380722 0.263559 Na\n0.262704 0.879013 0.408872 Na\n0.692253 0.380722 0.763559 Na\n0.652327 0.828510 0.053476 Na\n0.762704 0.620987 0.408872 Na\n0.152327 0.671490 0.053476 Na\n0.737296 0.120987 0.591128 Na\n0.807747 0.880722 0.236441 Na\n0.262704 0.379013 0.091128 Na\n0.692253 0.880722 0.736441 Na\n0.737296 0.620987 0.908872 Na\n0.152327 0.171490 0.446524 Na\n0.307747 0.119278 0.263559 Na\n0.762704 0.120987 0.091128 Na\n0.347673 0.671490 0.553476 Na\n0.847673 0.828510 0.553476 Na\n0.652327 0.328510 0.446524 Na\n0.823854 0.058562 0.889718 P\n0.323854 0.941438 0.610282 P\n0.323854 0.441438 0.889718 P\n0.676146 0.058562 0.389718 P\n0.176146 0.941438 0.110282 P\n0.676146 0.558562 0.110282 P\n0.823854 0.558562 0.610282 P\n0.176146 0.441438 0.389718 P\n0.226084 0.117124 0.602075 S\n0.311854 0.375919 0.290869 S\n0.811854 0.124081 0.290869 S\n0.726084 0.882876 0.897925 S\n0.726084 0.382876 0.602075 S\n0.773916 0.882876 0.397925 S\n0.811854 0.624081 0.209131 S\n0.226084 0.617124 0.897925 S\n0.311854 0.875919 0.209131 S\n0.688146 0.124081 0.790869 S\n0.188146 0.875919 0.709131 S\n0.273916 0.117124 0.102075 S\n0.273916 0.617124 0.397925 S\n0.688146 0.624081 0.709131 S\n0.773916 0.382876 0.102075 S\n0.188146 0.375919 0.790869 S\n0.585207 0.938164 0.614792 O\n0.232529 0.869913 0.542808 O\n0.267471 0.369913 0.457192 O\n0.267471 0.869913 0.042808 O\n0.085207 0.061836 0.885208 O\n0.232529 0.369913 0.957192 O\n0.585207 0.438164 0.885208 O\n0.414793 0.061836 0.385208 O\n0.914793 0.938164 0.114792 O\n0.414793 0.561836 0.114792 O\n0.732529 0.130087 0.957192 O\n0.085207 0.561836 0.614792 O\n0.914793 0.438164 0.385208 O\n0.767471 0.130087 0.457192 O\n0.732529 0.630087 0.542808 O\n0.767471 0.630087 0.042808 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"P",
"S",
"O"
],
"chemical_system": "Na-O-P-S",
"density": 2.1780252126027286,
"density_atomic": 0.05351659847731801,
"volume": 1195.8906548801897,
"volume_molar": 11.252846651964193,
"formula_full": "Na24 P8 S16 O16",
"formula_reduced": "Na3P(SO)2",
"formula_anonymous": "AB2C2D3",
"energy": -338.99455214,
"energy_per_atom": -5.2967898771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.95455214,
"band_gap": 3.5178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.460000Z",
"spacegroup": 61
},
{
"id": "mp-19498",
"created_at": "2022-09-04T14:46:14.810834Z",
"structure_string": "K8 Cr8 P8 O32 F8\n1.0\n6.431283 0.000000 0.000000\n0.000000 10.718231 0.000000\n0.000000 0.000000 12.950304\nK Cr P O F\n8 8 8 32 8\ndirect\n0.202402 0.691723 0.395841 K\n0.797598 0.191723 0.604159 K\n0.297598 0.691723 0.895841 K\n0.702402 0.191723 0.104159 K\n0.776283 0.947223 0.380822 K\n0.223717 0.447223 0.619178 K\n0.723717 0.947223 0.880822 K\n0.276283 0.447223 0.119178 K\n0.998985 0.748180 0.115128 Cr\n0.001015 0.248180 0.884872 Cr\n0.501015 0.748180 0.615128 Cr\n0.498985 0.248180 0.384872 Cr\n0.752147 0.500096 0.253198 Cr\n0.247853 0.000096 0.746802 Cr\n0.747853 0.500096 0.753198 Cr\n0.252147 0.000096 0.246802 Cr\n0.670360 0.497627 0.500900 P\n0.329640 0.997627 0.499100 P\n0.829640 0.497627 0.000900 P\n0.170360 0.997627 0.999100 P\n0.502483 0.748104 0.181650 P\n0.497517 0.248104 0.818350 P\n0.997517 0.748104 0.681650 P\n0.002483 0.248104 0.318350 P\n0.032601 0.878627 0.010243 O\n0.308344 0.274454 0.888488 O\n0.808344 0.774454 0.611512 O\n0.191656 0.274454 0.388488 O\n0.310878 0.718990 0.112222 O\n0.689122 0.218990 0.887778 O\n0.189122 0.718990 0.612222 O\n0.810878 0.218990 0.387778 O\n0.515003 0.607794 0.515723 O\n0.484997 0.107794 0.484277 O\n0.984997 0.607794 0.015723 O\n0.015003 0.107794 0.984277 O\n0.532601 0.378627 0.489757 O\n0.467399 0.878627 0.510243 O\n0.967399 0.378627 0.989757 O\n0.691656 0.774454 0.111512 O\n0.810733 0.519033 0.405731 O\n0.189267 0.019033 0.594269 O\n0.689267 0.519033 0.905731 O\n0.456454 0.860591 0.254410 O\n0.807663 0.480424 0.598644 O\n0.192337 0.980424 0.401356 O\n0.692337 0.480424 0.098644 O\n0.307663 0.980424 0.901356 O\n0.040139 0.134986 0.244803 O\n0.959861 0.634986 0.755197 O\n0.459861 0.134986 0.744803 O\n0.540139 0.634986 0.255197 O\n0.956454 0.360591 0.245590 O\n0.043546 0.860591 0.754410 O\n0.543546 0.360591 0.745590 O\n0.310733 0.019033 0.094269 O\n0.027798 0.874485 0.227741 F\n0.972202 0.374485 0.772259 F\n0.472202 0.874485 0.727741 F\n0.527798 0.374485 0.272259 F\n0.479449 0.121163 0.271134 F\n0.520551 0.621163 0.728866 F\n0.020551 0.121163 0.771134 F\n0.979449 0.621163 0.228866 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-K-O-P",
"density": 3.051603906747574,
"density_atomic": 0.0716934165796436,
"volume": 892.6900551447836,
"volume_molar": 8.399851823646951,
"formula_full": "K8 Cr8 P8 O32 F8",
"formula_reduced": "KCrPO4F",
"formula_anonymous": "ABCDE4",
"energy": -480.31996895,
"energy_per_atom": -7.50499951484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.64796895,
"band_gap": 2.5013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.910000Z",
"spacegroup": 33
},
{
"id": "mp-1517423",
"created_at": "2022-09-04T14:47:12.686243Z",
"structure_string": "Ba1 Na1 La1 Se1 O6\n1.0\n0.000000 -4.183658 -4.183658\n4.183658 0.000000 -4.183658\n4.183658 -4.183658 0.000000\nBa Na La Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720028 0.279972 0.279972 O\n0.279972 0.720028 0.720028 O\n0.720028 0.279972 0.720028 O\n0.279972 0.720028 0.279972 O\n0.720028 0.720028 0.279972 O\n0.279972 0.279972 0.720028 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"La",
"Se",
"O"
],
"chemical_system": "Ba-La-Na-O-Se",
"density": 5.3764122540467145,
"density_atomic": 0.06828125247904392,
"volume": 146.45308392767228,
"volume_molar": 8.81961086148536,
"formula_full": "Ba1 Na1 La1 Se1 O6",
"formula_reduced": "BaNaLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.26863525,
"energy_per_atom": -6.526863525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.14663525,
"band_gap": 2.0473000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.216000Z",
"spacegroup": 216
},
{
"id": "mp-1019586",
"created_at": "2022-09-04T14:46:15.525936Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n4.360734 4.860545 0.000000\n-4.360734 4.860545 0.000000\n0.000000 1.478667 5.128195\nCa Al Si O\n2 4 2 12\ndirect\n0.688723 0.311277 0.000000 Ca\n0.310880 0.689120 0.500000 Ca\n0.616107 0.813944 0.961428 Al\n0.186056 0.383893 0.038572 Al\n0.090720 0.909280 0.000000 Al\n0.908906 0.091094 0.500000 Al\n0.386144 0.194884 0.533893 Si\n0.805116 0.613856 0.466107 Si\n0.822003 0.986874 0.862444 O\n0.357860 0.898353 0.071364 O\n0.629549 0.657560 0.723570 O\n0.013126 0.177997 0.137556 O\n0.101647 0.642140 0.928636 O\n0.342440 0.370451 0.276430 O\n0.195368 0.030929 0.618457 O\n0.625356 0.097948 0.446195 O\n0.377820 0.328943 0.763628 O\n0.969071 0.804632 0.381543 O\n0.902052 0.374644 0.553805 O\n0.671057 0.622180 0.236372 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3322794826215025,
"density_atomic": 0.09200065192829922,
"volume": 217.38976388544526,
"volume_molar": 6.5457587895065785,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -157.7841086,
"energy_per_atom": -7.88920543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.5401086,
"band_gap": 4.536299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.794000Z",
"spacegroup": 5
},
{
"id": "mp-1520661",
"created_at": "2022-09-04T14:46:17.208216Z",
"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.428313743647475,
"density_atomic": 0.0654364442386733,
"volume": 611.2801584099489,
"volume_molar": 9.203037894349524,
"formula_full": "Sr4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.72924886,
"energy_per_atom": -6.9682312215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.24124886,
"band_gap": 2.0115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.205000Z",
"spacegroup": 16
},
{
"id": "mp-756332",
"created_at": "2022-09-04T14:46:18.344077Z",
"structure_string": "Li2 Cr4 O6\n1.0\n4.493230 2.642835 0.000000\n-4.493230 2.642835 0.000000\n0.000000 1.880078 4.930497\nLi Cr O\n2 4 6\ndirect\n0.085288 0.914712 0.750000 Li\n0.914712 0.085288 0.250000 Li\n0.753980 0.246020 0.750000 Cr\n0.414019 0.585981 0.750000 Cr\n0.585981 0.414019 0.250000 Cr\n0.246020 0.753980 0.250000 Cr\n0.822622 0.641784 0.490687 O\n0.641784 0.822622 0.990687 O\n0.000000 0.500000 0.000000 O\n0.358216 0.177378 0.009313 O\n0.500000 0.000000 0.500000 O\n0.177378 0.358216 0.509313 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.507538118218324,
"density_atomic": 0.10247828574475659,
"volume": 117.09797751582698,
"volume_molar": 5.876504194263543,
"formula_full": "Li2 Cr4 O6",
"formula_reduced": "LiCr2O3",
"formula_anonymous": "AB2C3",
"energy": -98.07394507,
"energy_per_atom": -8.172828755833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.95594507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.837000Z",
"spacegroup": 15
},
{
"id": "mp-706053",
"created_at": "2022-09-04T14:46:16.607736Z",
"structure_string": "H64 N16 O16 F16\n1.0\n6.541875 0.000000 0.000000\n0.000000 9.920678 0.000000\n0.000000 0.000000 13.631798\nH N O F\n64 16 16 16\ndirect\n0.202660 0.414810 0.686106 H\n0.702660 0.585190 0.813894 H\n0.797340 0.085190 0.186106 H\n0.297340 0.914810 0.313894 H\n0.797340 0.585190 0.313894 H\n0.297340 0.414810 0.186106 H\n0.202660 0.914810 0.813894 H\n0.702660 0.085190 0.686106 H\n0.981220 0.509520 0.659313 H\n0.481220 0.490480 0.840687 H\n0.018780 0.990480 0.159313 H\n0.518780 0.009520 0.340687 H\n0.018780 0.490480 0.340687 H\n0.518780 0.509520 0.159313 H\n0.981220 0.009520 0.840687 H\n0.481220 0.990480 0.659313 H\n0.102114 0.526788 0.768700 H\n0.602114 0.473212 0.731300 H\n0.897886 0.973212 0.268700 H\n0.397886 0.026788 0.231300 H\n0.897886 0.473212 0.231300 H\n0.397886 0.526788 0.268700 H\n0.102114 0.026788 0.731300 H\n0.602114 0.973212 0.768700 H\n0.934034 0.279953 0.710315 H\n0.434034 0.720047 0.789685 H\n0.065966 0.220047 0.210315 H\n0.565966 0.779953 0.289685 H\n0.065966 0.720047 0.289685 H\n0.565966 0.279953 0.210315 H\n0.934034 0.779953 0.789685 H\n0.434034 0.220047 0.710315 H\n0.035962 0.179344 0.542531 H\n0.535962 0.820656 0.957469 H\n0.964038 0.320656 0.042531 H\n0.464038 0.679344 0.457469 H\n0.964038 0.820656 0.457469 H\n0.464038 0.179344 0.042531 H\n0.035962 0.679344 0.957469 H\n0.535962 0.320656 0.542531 H\n0.123841 0.283706 0.448563 H\n0.623841 0.716294 0.051437 H\n0.876159 0.216294 0.948563 H\n0.376159 0.783706 0.551437 H\n0.876159 0.716294 0.551437 H\n0.376159 0.283706 0.948563 H\n0.123841 0.783706 0.051437 H\n0.623841 0.216294 0.448563 H\n0.992750 0.139933 0.422391 H\n0.492750 0.860067 0.077609 H\n0.007250 0.360067 0.922391 H\n0.507250 0.639933 0.577609 H\n0.007250 0.860067 0.577609 H\n0.507250 0.139933 0.922391 H\n0.992750 0.639933 0.077609 H\n0.492750 0.360067 0.422391 H\n0.281236 0.039628 0.516029 H\n0.781236 0.960372 0.983971 H\n0.718764 0.460372 0.016029 H\n0.218764 0.539628 0.483971 H\n0.718764 0.960372 0.483971 H\n0.218764 0.039628 0.016029 H\n0.281236 0.539628 0.983971 H\n0.781236 0.460372 0.516029 H\n0.066959 0.458741 0.713441 N\n0.566959 0.541259 0.786559 N\n0.933041 0.041259 0.213441 N\n0.433041 0.958741 0.286559 N\n0.933041 0.541259 0.286559 N\n0.433041 0.458741 0.213441 N\n0.066959 0.958741 0.786559 N\n0.566959 0.041259 0.713441 N\n0.096667 0.183522 0.470631 N\n0.596667 0.816478 0.029369 N\n0.903333 0.316478 0.970631 N\n0.403333 0.683522 0.529369 N\n0.903333 0.816478 0.529369 N\n0.403333 0.183522 0.970631 N\n0.096667 0.683522 0.029369 N\n0.596667 0.316478 0.470631 N\n0.938940 0.361072 0.758359 O\n0.438940 0.638928 0.741641 O\n0.061060 0.138928 0.258359 O\n0.561060 0.861072 0.241641 O\n0.061060 0.638928 0.241641 O\n0.561060 0.361072 0.258359 O\n0.938940 0.861072 0.741641 O\n0.438940 0.138928 0.758359 O\n0.287946 0.116511 0.464930 O\n0.787946 0.883489 0.035070 O\n0.712054 0.383489 0.964930 O\n0.212054 0.616511 0.535070 O\n0.712054 0.883489 0.535070 O\n0.212054 0.116511 0.964930 O\n0.287946 0.616511 0.035070 O\n0.787946 0.383489 0.464930 O\n0.921791 0.160800 0.649746 F\n0.421791 0.839200 0.850254 F\n0.078209 0.339200 0.149746 F\n0.578209 0.660800 0.350254 F\n0.078209 0.839200 0.350254 F\n0.578209 0.160800 0.149746 F\n0.921791 0.660800 0.850254 F\n0.421791 0.339200 0.649746 F\n0.282922 0.933918 0.590144 F\n0.782922 0.066082 0.909856 F\n0.717078 0.566082 0.090144 F\n0.217078 0.433918 0.409856 F\n0.717078 0.066082 0.409856 F\n0.217078 0.933918 0.090144 F\n0.282922 0.433918 0.909856 F\n0.782922 0.566082 0.590144 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O",
"density": 1.5927413680123301,
"density_atomic": 0.12659637945668714,
"volume": 884.7014462867711,
"volume_molar": 4.756961285816532,
"formula_full": "H64 N16 O16 F16",
"formula_reduced": "H4NOF",
"formula_anonymous": "ABCD4",
"energy": -571.31883513,
"energy_per_atom": -5.101061027946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.15883513,
"band_gap": 5.7965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.401000Z",
"spacegroup": 61
},
{
"id": "mp-570285",
"created_at": "2022-09-04T14:46:12.993486Z",
"structure_string": "Si8 Br32\n1.0\n12.196172 0.000000 0.000000\n0.000000 12.196172 0.000000\n0.000000 0.000000 12.196172\nSi Br\n8 32\ndirect\n0.368132 0.631868 0.131868 Si\n0.131868 0.131868 0.131868 Si\n0.868132 0.868132 0.868132 Si\n0.131868 0.368132 0.631868 Si\n0.631868 0.131868 0.368132 Si\n0.868132 0.631868 0.368132 Si\n0.368132 0.868132 0.631868 Si\n0.631868 0.368132 0.868132 Si\n0.263363 0.763363 0.736637 Br\n0.736906 0.466239 0.979335 Br\n0.520665 0.236906 0.466239 Br\n0.763094 0.966239 0.979335 Br\n0.033761 0.020665 0.236906 Br\n0.736637 0.236637 0.263363 Br\n0.736637 0.263363 0.763363 Br\n0.520665 0.263094 0.966239 Br\n0.033761 0.479335 0.736906 Br\n0.466239 0.520665 0.236906 Br\n0.533761 0.479335 0.763094 Br\n0.966239 0.520665 0.263094 Br\n0.979335 0.736906 0.466239 Br\n0.263094 0.966239 0.520665 Br\n0.533761 0.020665 0.263094 Br\n0.236906 0.466239 0.520665 Br\n0.236637 0.236637 0.236637 Br\n0.236637 0.263363 0.736637 Br\n0.020665 0.263094 0.533761 Br\n0.763094 0.533761 0.479335 Br\n0.966239 0.979335 0.763094 Br\n0.020665 0.236906 0.033761 Br\n0.736906 0.033761 0.479335 Br\n0.236906 0.033761 0.020665 Br\n0.466239 0.979335 0.736906 Br\n0.763363 0.736637 0.263363 Br\n0.479335 0.763094 0.533761 Br\n0.263363 0.736637 0.236637 Br\n0.763363 0.763363 0.763363 Br\n0.979335 0.763094 0.966239 Br\n0.263094 0.533761 0.020665 Br\n0.479335 0.736906 0.033761 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 2.5460974809433576,
"density_atomic": 0.02204902398209536,
"volume": 1814.1392577050808,
"volume_molar": 27.31250492035478,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy": -146.22300081,
"energy_per_atom": -3.65557502025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.13500081,
"band_gap": 4.2095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.481000Z",
"spacegroup": 205
},
{
"id": "mp-552131",
"created_at": "2022-09-04T14:46:25.121675Z",
"structure_string": "Cs2 Cl2 O4\n1.0\n3.384185 -3.422146 0.000000\n3.384185 3.422146 0.000000\n0.000000 0.000000 8.573595\nCs Cl O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.975824 0.024176 0.750000 Cl\n0.024176 0.975824 0.250000 Cl\n0.651239 0.965008 0.750000 O\n0.034992 0.348761 0.750000 O\n0.965008 0.651239 0.250000 O\n0.348761 0.034992 0.250000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O",
"density": 3.350723326782109,
"density_atomic": 0.04028509542293359,
"volume": 198.58461090911905,
"volume_molar": 14.948805995806833,
"formula_full": "Cs2 Cl2 O4",
"formula_reduced": "CsClO2",
"formula_anonymous": "ABC2",
"energy": -33.61210735,
"energy_per_atom": -4.20151341875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.86410735,
"band_gap": 2.3389,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.890000Z",
"spacegroup": 63
}
]
}