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=-is_magnetic&page=11508",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=11506",
"results": [
{
"id": "mp-559984",
"created_at": "2022-09-04T14:48:20.837800Z",
"structure_string": "Rb32 Al4 Au12 O16\n1.0\n10.611770 0.000000 0.000000\n0.000000 13.155257 0.000000\n0.000000 0.000000 13.490246\nRb Al Au O\n32 4 12 16\ndirect\n0.902501 0.953903 0.490132 Rb\n0.847170 0.307744 0.938814 Rb\n0.523459 0.451929 0.014876 Rb\n0.097499 0.453903 0.009868 Rb\n0.347170 0.192256 0.061186 Rb\n0.658393 0.471809 0.737102 Rb\n0.384596 0.235834 0.347627 Rb\n0.731649 0.252051 0.181273 Rb\n0.231649 0.247949 0.818727 Rb\n0.884596 0.264166 0.652373 Rb\n0.841607 0.528191 0.237102 Rb\n0.986421 0.247953 0.361637 Rb\n0.768351 0.747949 0.681273 Rb\n0.821572 0.960270 0.233042 Rb\n0.268351 0.752051 0.318727 Rb\n0.013579 0.747953 0.138363 Rb\n0.152830 0.807744 0.561186 Rb\n0.976541 0.548071 0.514876 Rb\n0.486421 0.252047 0.638363 Rb\n0.023459 0.048071 0.985124 Rb\n0.341607 0.971809 0.762898 Rb\n0.321572 0.539730 0.766958 Rb\n0.678428 0.039730 0.733042 Rb\n0.402501 0.546097 0.509868 Rb\n0.513579 0.752047 0.861637 Rb\n0.178428 0.460270 0.266958 Rb\n0.615404 0.735834 0.152373 Rb\n0.597499 0.046097 0.990132 Rb\n0.158393 0.028191 0.262898 Rb\n0.652830 0.692256 0.438814 Rb\n0.115404 0.764166 0.847627 Rb\n0.476541 0.951929 0.485124 Rb\n0.054642 0.245468 0.137990 Al\n0.445358 0.754532 0.637990 Al\n0.945358 0.745468 0.362010 Al\n0.554642 0.254532 0.862010 Al\n0.689317 0.387459 0.446278 Au\n0.305347 0.661446 0.047733 Au\n0.694653 0.161446 0.452267 Au\n0.024839 0.024784 0.715318 Au\n0.310683 0.887459 0.053722 Au\n0.975161 0.524784 0.784682 Au\n0.524839 0.475216 0.284682 Au\n0.189317 0.112541 0.553722 Au\n0.810683 0.612541 0.946278 Au\n0.805347 0.838554 0.952267 Au\n0.194653 0.338554 0.547733 Au\n0.475161 0.975216 0.215318 Au\n0.810344 0.743723 0.278966 O\n0.896449 0.744845 0.491273 O\n0.466871 0.139469 0.835381 O\n0.189656 0.243723 0.221034 O\n0.033129 0.860531 0.335381 O\n0.310344 0.756277 0.721034 O\n0.043757 0.635585 0.333751 O\n0.103551 0.244845 0.008727 O\n0.533129 0.639469 0.664619 O\n0.956243 0.135585 0.166249 O\n0.396449 0.755155 0.508727 O\n0.603551 0.255155 0.991273 O\n0.689656 0.256277 0.778966 O\n0.543757 0.864415 0.666249 O\n0.456243 0.364415 0.833751 O\n0.966871 0.360531 0.164619 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Au",
"O"
],
"chemical_system": "Al-Au-O-Rb",
"density": 4.816508364767265,
"density_atomic": 0.033983878265310005,
"volume": 1883.2459173834138,
"volume_molar": 17.720581250278514,
"formula_full": "Rb32 Al4 Au12 O16",
"formula_reduced": "Rb8AlAu3O4",
"formula_anonymous": "AB3C4D8",
"energy": -248.70994805,
"energy_per_atom": -3.88609293828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.71794805,
"band_gap": 1.1716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.499000Z",
"spacegroup": 19
},
{
"id": "mp-1026566",
"created_at": "2022-09-04T14:48:20.884858Z",
"structure_string": "Mg14 Cd1 B1\n1.0\n6.216059 -0.045912 0.000000\n-3.147791 5.452133 0.000000\n0.000000 0.000000 10.174662\nMg Cd B\n14 1 1\ndirect\n0.172419 0.336209 0.625000 Mg\n0.170170 0.835084 0.625000 Mg\n0.705242 0.357637 0.125000 Mg\n0.662995 0.333558 0.625000 Mg\n0.705242 0.847605 0.125000 Mg\n0.662995 0.829436 0.625000 Mg\n0.324124 0.153096 0.354444 Mg\n0.324124 0.153096 0.895556 Mg\n0.324124 0.671029 0.354444 Mg\n0.324124 0.671029 0.895556 Mg\n0.831659 0.165830 0.379244 Mg\n0.831659 0.165830 0.870756 Mg\n0.836587 0.668294 0.369942 Mg\n0.836587 0.668294 0.880058 Mg\n0.175649 0.337824 0.125000 Cd\n0.112298 0.806148 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"B"
],
"chemical_system": "B-Cd-Mg",
"density": 2.2415359748033654,
"density_atomic": 0.04659875955066182,
"volume": 343.35677932810466,
"volume_molar": 12.923392850088154,
"formula_full": "Mg14 Cd1 B1",
"formula_reduced": "Mg14CdB",
"formula_anonymous": "ABC14",
"energy": -27.46760334,
"energy_per_atom": -1.71672520875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46760334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.771000Z",
"spacegroup": 38
},
{
"id": "mp-647352",
"created_at": "2022-09-04T14:48:20.812202Z",
"structure_string": "Rb16 Cr24 O80\n1.0\n9.484817 0.000000 0.000000\n0.000000 11.671838 0.000000\n0.000000 0.000000 19.258219\nRb Cr O\n16 24 80\ndirect\n0.781337 0.224530 0.682383 Rb\n0.718663 0.724530 0.317617 Rb\n0.218663 0.775470 0.317617 Rb\n0.847709 0.047816 0.416105 Rb\n0.281337 0.275470 0.682383 Rb\n0.152291 0.952184 0.583895 Rb\n0.718663 0.224530 0.182383 Rb\n0.347709 0.952184 0.083895 Rb\n0.781337 0.724530 0.817617 Rb\n0.152291 0.452184 0.916105 Rb\n0.652291 0.047816 0.916105 Rb\n0.652291 0.547816 0.583895 Rb\n0.347709 0.452184 0.416105 Rb\n0.847709 0.547816 0.083895 Rb\n0.281337 0.775470 0.817617 Rb\n0.218663 0.275470 0.182383 Rb\n0.291882 0.128159 0.387802 Cr\n0.511582 0.496014 0.767106 Cr\n0.208118 0.628159 0.612198 Cr\n0.988418 0.996014 0.232894 Cr\n0.208118 0.128159 0.887802 Cr\n0.488418 0.003986 0.267106 Cr\n0.708118 0.371841 0.887802 Cr\n0.291882 0.628159 0.112198 Cr\n0.488418 0.503986 0.232894 Cr\n0.708118 0.871841 0.612198 Cr\n0.511582 0.996014 0.732894 Cr\n0.009860 0.693980 0.473856 Cr\n0.988418 0.496014 0.267106 Cr\n0.509860 0.306020 0.026144 Cr\n0.791882 0.871841 0.112198 Cr\n0.490140 0.193980 0.526144 Cr\n0.011582 0.003986 0.767106 Cr\n0.509860 0.806020 0.473856 Cr\n0.791882 0.371841 0.387802 Cr\n0.009860 0.193980 0.026144 Cr\n0.490140 0.693980 0.973856 Cr\n0.990140 0.806020 0.973856 Cr\n0.990140 0.306020 0.526144 Cr\n0.011582 0.503986 0.732894 Cr\n0.349695 0.355657 0.023748 O\n0.508803 0.676000 0.442976 O\n0.491197 0.824000 0.942976 O\n0.728913 0.276028 0.336526 O\n0.667634 0.423890 0.435263 O\n0.667634 0.923890 0.064737 O\n0.445742 0.593469 0.294623 O\n0.332366 0.576110 0.564737 O\n0.419255 0.196711 0.437742 O\n0.919255 0.803289 0.062258 O\n0.554258 0.406531 0.705377 O\n0.975502 0.127966 0.259660 O\n0.349695 0.855657 0.476252 O\n0.080745 0.196711 0.937742 O\n0.109949 0.113014 0.074172 O\n0.648956 0.530042 0.207948 O\n0.054258 0.093469 0.705377 O\n0.054258 0.593469 0.794623 O\n0.135721 0.516839 0.660671 O\n0.635721 0.483161 0.839329 O\n0.167634 0.076110 0.435263 O\n0.580745 0.303289 0.937742 O\n0.851044 0.030042 0.792052 O\n0.609949 0.386986 0.074172 O\n0.991197 0.176000 0.557024 O\n0.390051 0.613014 0.925828 O\n0.135721 0.016839 0.839329 O\n0.419255 0.696711 0.062258 O\n0.364279 0.016839 0.339329 O\n0.228913 0.723972 0.163474 O\n0.771087 0.276028 0.836526 O\n0.650305 0.644343 0.976252 O\n0.150305 0.855657 0.976252 O\n0.864279 0.983161 0.160671 O\n0.524498 0.627966 0.740340 O\n0.945742 0.406531 0.205377 O\n0.008803 0.324000 0.057024 O\n0.851044 0.530042 0.707948 O\n0.635721 0.983161 0.660671 O\n0.148956 0.469958 0.292052 O\n0.975502 0.627966 0.240340 O\n0.945742 0.906531 0.294623 O\n0.024498 0.372034 0.759660 O\n0.890051 0.386986 0.574172 O\n0.008803 0.824000 0.442976 O\n0.650305 0.144343 0.523748 O\n0.271087 0.223972 0.836526 O\n0.991197 0.676000 0.942976 O\n0.332366 0.076110 0.935263 O\n0.919255 0.303289 0.437742 O\n0.771087 0.776028 0.663474 O\n0.109949 0.613014 0.425828 O\n0.351044 0.969958 0.707948 O\n0.475502 0.372034 0.259660 O\n0.648956 0.030042 0.292052 O\n0.167634 0.576110 0.064737 O\n0.228913 0.223972 0.336526 O\n0.728913 0.776028 0.163474 O\n0.024498 0.872034 0.740340 O\n0.508803 0.176000 0.057024 O\n0.832366 0.923890 0.564737 O\n0.364279 0.516839 0.160671 O\n0.080745 0.696711 0.562258 O\n0.524498 0.127966 0.759660 O\n0.390051 0.113014 0.574172 O\n0.271087 0.723972 0.663474 O\n0.849695 0.644343 0.476252 O\n0.150305 0.355657 0.523748 O\n0.148956 0.969958 0.207948 O\n0.864279 0.483161 0.339329 O\n0.351044 0.469958 0.792052 O\n0.832366 0.423890 0.935263 O\n0.554258 0.906531 0.794623 O\n0.580745 0.803289 0.562258 O\n0.445742 0.093469 0.205377 O\n0.849695 0.144343 0.023748 O\n0.491197 0.324000 0.557024 O\n0.609949 0.886986 0.425828 O\n0.475502 0.872034 0.240340 O\n0.890051 0.886986 0.925828 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"O"
],
"chemical_system": "Cr-O-Rb",
"density": 3.033964511646292,
"density_atomic": 0.05628555046844452,
"volume": 2131.9859004892533,
"volume_molar": 10.699265992568028,
"formula_full": "Rb16 Cr24 O80",
"formula_reduced": "Rb2Cr3O10",
"formula_anonymous": "A2B3C10",
"energy": -861.7592919800001,
"energy_per_atom": -7.181327433166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.82329198,
"band_gap": 2.4043,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0252601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.231000Z",
"spacegroup": 61
},
{
"id": "mp-23261",
"created_at": "2022-09-04T14:48:20.815970Z",
"structure_string": "I8 O20\n1.0\n5.221328 0.000000 0.000000\n0.000000 8.463080 0.000000\n0.000000 3.305006 10.636379\nI O\n8 20\ndirect\n0.176907 0.335619 0.373307 I\n0.676907 0.164381 0.626693 I\n0.823093 0.664381 0.626693 I\n0.323093 0.835619 0.373307 I\n0.612095 0.279799 0.126662 I\n0.112095 0.220201 0.873338 I\n0.387905 0.720201 0.873338 I\n0.887905 0.779799 0.126662 I\n0.462138 0.378296 0.248232 O\n0.962138 0.121704 0.751768 O\n0.537862 0.621704 0.751768 O\n0.037862 0.878296 0.248232 O\n0.993289 0.201670 0.308332 O\n0.493289 0.298330 0.691668 O\n0.006711 0.798330 0.691668 O\n0.506711 0.701670 0.308332 O\n0.149021 0.841394 0.011120 O\n0.649021 0.658606 0.988880 O\n0.850979 0.158606 0.988880 O\n0.350979 0.341394 0.011120 O\n0.964266 0.564767 0.197349 O\n0.464266 0.935233 0.802651 O\n0.035734 0.435233 0.802651 O\n0.535734 0.064767 0.197349 O\n0.143354 0.666607 0.488942 O\n0.643354 0.833393 0.511058 O\n0.856646 0.333393 0.511058 O\n0.356646 0.166607 0.488942 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"I",
"O"
],
"chemical_system": "I-O",
"density": 4.717369807833522,
"density_atomic": 0.05957373169181931,
"volume": 470.0058096888527,
"volume_molar": 10.108718371300151,
"formula_full": "I8 O20",
"formula_reduced": "I2O5",
"formula_anonymous": "A2B5",
"energy": -132.33225885,
"energy_per_atom": -4.726152101785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.59225885,
"band_gap": 2.7278,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.320000Z",
"spacegroup": 14
},
{
"id": "mp-19259",
"created_at": "2022-09-04T14:48:20.820732Z",
"structure_string": "Sr4 Al6 W1 O16\n1.0\n-4.818890 4.818890 4.818890\n4.818890 -4.818890 4.818890\n4.818890 4.818890 -4.818890\nSr Al W O\n4 6 1 16\ndirect\n0.000000 0.496221 0.000000 Sr\n0.496221 0.000000 0.000000 Sr\n0.000000 0.000000 0.496221 Sr\n0.503779 0.503779 0.503779 Sr\n0.750000 0.250000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.000000 0.000000 W\n0.316302 0.660110 0.660110 O\n0.000000 0.656192 0.339890 O\n0.683698 0.343808 0.343808 O\n0.339890 0.000000 0.656192 O\n0.660110 0.660110 0.316302 O\n0.339890 0.656192 0.000000 O\n0.656192 0.000000 0.339890 O\n0.656192 0.339890 0.000000 O\n0.343808 0.683698 0.343808 O\n0.343808 0.343808 0.683698 O\n0.660110 0.316302 0.660110 O\n0.000000 0.000000 0.783561 O\n0.000000 0.783561 0.000000 O\n0.216439 0.216439 0.216439 O\n0.783561 0.000000 0.000000 O\n0.000000 0.339890 0.656192 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.5324504340131204,
"density_atomic": 0.060320194647609675,
"volume": 447.6112876911934,
"volume_molar": 9.983622889782303,
"formula_full": "Sr4 Al6 W1 O16",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -210.36286801,
"energy_per_atom": -7.791217333703703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.93286801,
"band_gap": 3.5441000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.127000Z",
"spacegroup": 217
},
{
"id": "mp-866140",
"created_at": "2022-09-04T14:48:20.867678Z",
"structure_string": "Ti1 Ga1 Pd2\n1.0\n0.000000 3.130335 3.130335\n3.130335 0.000000 3.130335\n3.130335 3.130335 0.000000\nTi Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Ti",
"density": 8.94388324055221,
"density_atomic": 0.06520149361041513,
"volume": 61.34828787666069,
"volume_molar": 9.236200624456304,
"formula_full": "Ti1 Ga1 Pd2",
"formula_reduced": "TiGaPd2",
"formula_anonymous": "ABC2",
"energy": -23.91579074,
"energy_per_atom": -5.978947685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.91579074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.728000Z",
"spacegroup": 225
},
{
"id": "mp-1206255",
"created_at": "2022-09-04T14:48:20.879553Z",
"structure_string": "Er1 In5 Rh1\n1.0\n4.673640 0.000000 0.000000\n0.000000 4.673640 0.000000\n0.000000 0.000000 7.485437\nEr In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.299646 In\n0.000000 0.500000 0.700354 In\n0.500000 0.000000 0.299646 In\n0.500000 0.000000 0.700354 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"In",
"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 8.574223677677578,
"density_atomic": 0.04281247815531962,
"volume": 163.50373306129728,
"volume_molar": 14.0663213611514,
"formula_full": "Er1 In5 Rh1",
"formula_reduced": "ErIn5Rh",
"formula_anonymous": "ABC5",
"energy": -28.36583981,
"energy_per_atom": -4.05226283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.36583981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.041000Z",
"spacegroup": 123
},
{
"id": "mp-1017581",
"created_at": "2022-09-04T14:48:20.837249Z",
"structure_string": "La1 Pd3 C1\n1.0\n4.384889 0.000000 0.000000\n0.000000 4.384889 0.000000\n0.000000 0.000000 4.384889\nLa Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Pd",
"C"
],
"chemical_system": "C-La-Pd",
"density": 9.260488555353568,
"density_atomic": 0.05930539355703677,
"volume": 84.3093637881564,
"volume_molar": 10.154457122366495,
"formula_full": "La1 Pd3 C1",
"formula_reduced": "LaPd3C",
"formula_anonymous": "ABC3",
"energy": -30.65146342,
"energy_per_atom": -6.130292684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.65146342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.012000Z",
"spacegroup": 221
},
{
"id": "mp-1101007",
"created_at": "2022-09-04T14:48:20.891690Z",
"structure_string": "Tl5 N1 O5\n1.0\n11.554373 0.000000 0.000000\n0.000000 3.922236 0.000000\n0.000000 0.386877 5.631149\nTl N O\n5 1 5\ndirect\n0.000000 0.584711 0.301240 Tl\n0.673583 0.612816 0.317074 Tl\n0.830587 0.081275 0.780801 Tl\n0.326417 0.612816 0.317074 Tl\n0.169413 0.081275 0.780801 Tl\n0.500000 0.019802 0.894052 N\n0.500000 0.919346 0.654152 O\n0.841426 0.550052 0.035231 O\n0.500000 0.325066 0.913409 O\n0.158574 0.550052 0.035231 O\n0.500000 0.179790 0.470934 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tl",
"N",
"O"
],
"chemical_system": "N-O-Tl",
"density": 7.261145056019677,
"density_atomic": 0.04310380023890947,
"volume": 255.1979161705186,
"volume_molar": 13.971252480341303,
"formula_full": "Tl5 N1 O5",
"formula_reduced": "Tl5NO5",
"formula_anonymous": "AB5C5",
"energy": -49.24687354,
"energy_per_atom": -4.476988503636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.44187354,
"band_gap": 0.2138,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.436000Z",
"spacegroup": 6
},
{
"id": "mp-568402",
"created_at": "2022-09-04T14:48:20.894332Z",
"structure_string": "Sr1 Si2 Pd2\n1.0\n-2.171088 2.171088 4.996875\n2.171088 -2.171088 4.996875\n2.171088 2.171088 -4.996875\nSr Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.374780 0.374780 0.000000 Si\n0.625220 0.625220 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Sr",
"density": 6.28571749489309,
"density_atomic": 0.05307092701548958,
"volume": 94.21354178608321,
"volume_molar": 11.347344202678698,
"formula_full": "Sr1 Si2 Pd2",
"formula_reduced": "Sr(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -26.49584585,
"energy_per_atom": -5.29916917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.63784585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.023000Z",
"spacegroup": 139
},
{
"id": "mp-758223",
"created_at": "2022-09-04T14:48:20.969565Z",
"structure_string": "Bi11 P1 O20\n1.0\n8.810500 0.000000 0.000000\n-2.724233 8.529044 0.000000\n-3.140357 -4.190291 7.283890\nBi P O\n11 1 20\ndirect\n0.298357 0.144397 0.494815 Bi\n0.720241 0.214377 0.860608 Bi\n0.159130 0.498309 0.287697 Bi\n0.212138 0.858423 0.708227 Bi\n0.473934 0.625123 0.785749 Bi\n0.491313 0.303059 0.148899 Bi\n0.808605 0.489725 0.666959 Bi\n0.851596 0.150824 0.374279 Bi\n0.665711 0.802671 0.521764 Bi\n0.340359 0.823997 0.125939 Bi\n0.850634 0.698734 0.203955 Bi\n0.002824 0.994222 0.002654 P\n0.988105 0.958963 0.813256 O\n0.003044 0.996480 0.412133 O\n0.371298 0.116511 0.742207 O\n0.240042 0.650560 0.845875 O\n0.243744 0.365041 0.571107 O\n0.184468 0.167406 0.163600 O\n0.625739 0.379072 0.753097 O\n0.407584 0.014069 0.009610 O\n0.993590 0.444008 0.011092 O\n0.390771 0.758106 0.640197 O\n0.116751 0.738340 0.370233 O\n0.837266 0.228072 0.624968 O\n0.621685 0.274371 0.378614 O\n0.602906 0.598415 0.601559 O\n0.387715 0.630860 0.264230 O\n0.833583 0.016894 0.003328 O\n0.998782 0.826312 0.024104 O\n0.736258 0.365068 0.116078 O\n0.767999 0.646354 0.392525 O\n0.629819 0.880320 0.237032 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.03876032328771,
"density_atomic": 0.05846361818498911,
"volume": 547.3489495423702,
"volume_molar": 10.300663809319659,
"formula_full": "Bi11 P1 O20",
"formula_reduced": "Bi11PO20",
"formula_anonymous": "AB11C20",
"energy": -200.99816415,
"energy_per_atom": -6.2811926296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.25816415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.606000Z",
"spacegroup": 1
},
{
"id": "mp-1522556",
"created_at": "2022-09-04T14:48:21.050242Z",
"structure_string": "Ba4 Ca4 Sm4 Nb4 O24\n1.0\n8.453546 0.000000 0.000000\n0.000000 8.425928 0.000000\n0.000000 0.000000 8.479582\nBa Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.253622 0.256102 0.250527 Sm\n0.746378 0.743898 0.250527 Sm\n0.746378 0.256102 0.749473 Sm\n0.253622 0.743898 0.749473 Sm\n0.751283 0.743010 0.748094 Nb\n0.248717 0.256990 0.748094 Nb\n0.248717 0.743010 0.251906 Nb\n0.751283 0.256990 0.251906 Nb\n0.984948 0.224014 0.280148 O\n0.015052 0.775986 0.280148 O\n0.015052 0.224014 0.719852 O\n0.984948 0.775986 0.719852 O\n0.272587 0.981238 0.217124 O\n0.272587 0.018762 0.782875 O\n0.727413 0.018762 0.217124 O\n0.727413 0.981238 0.782875 O\n0.205543 0.299487 0.983001 O\n0.794457 0.299487 0.016999 O\n0.205543 0.700513 0.016999 O\n0.794457 0.700513 0.983001 O\n0.520479 0.304251 0.200614 O\n0.479521 0.695749 0.200614 O\n0.479521 0.304251 0.799386 O\n0.520479 0.695749 0.799386 O\n0.208288 0.516656 0.314159 O\n0.208288 0.483344 0.685841 O\n0.791712 0.483344 0.314159 O\n0.791712 0.516656 0.685841 O\n0.306775 0.209275 0.518773 O\n0.693225 0.209275 0.481227 O\n0.306775 0.790725 0.481227 O\n0.693225 0.790725 0.518773 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.681844709355043,
"density_atomic": 0.06622605463809254,
"volume": 603.9918913875991,
"volume_molar": 9.093310469586886,
"formula_full": "Ba4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -329.03731955,
"energy_per_atom": -8.22593298875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.54931955,
"band_gap": 2.9882,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.511000Z",
"spacegroup": 16
}
]
}