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=10416",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10414",
"results": [
{
"id": "mp-1211204",
"created_at": "2022-09-04T14:41:49.981307Z",
"structure_string": "Pr8 N48 O108\n1.0\n13.760160 -0.000000 0.000000\n0.000000 13.760160 0.000000\n-0.000000 0.000000 13.760160\nPr N O\n8 48 108\ndirect\n0.060815 0.060815 0.060815 Pr\n0.439185 0.939185 0.560815 Pr\n0.939185 0.560815 0.439185 Pr\n0.810815 0.310815 0.189185 Pr\n0.560815 0.439185 0.939185 Pr\n0.689185 0.689185 0.689185 Pr\n0.310815 0.189185 0.810815 Pr\n0.189185 0.810815 0.310815 Pr\n0.097674 0.422888 0.359638 N\n0.402326 0.577112 0.859638 N\n0.902326 0.922888 0.140362 N\n0.359638 0.097674 0.422888 N\n0.172888 0.347674 0.890362 N\n0.597674 0.077112 0.640362 N\n0.859638 0.402326 0.577112 N\n0.327112 0.652326 0.390362 N\n0.140362 0.902326 0.922888 N\n0.672888 0.152326 0.109638 N\n0.640362 0.597674 0.077112 N\n0.827112 0.847674 0.609638 N\n0.422888 0.359638 0.097674 N\n0.847674 0.609638 0.827112 N\n0.922888 0.140362 0.902326 N\n0.652326 0.390362 0.327112 N\n0.077112 0.640362 0.597674 N\n0.347674 0.890362 0.172888 N\n0.577112 0.859638 0.402326 N\n0.152326 0.109638 0.672888 N\n0.890362 0.172888 0.347674 N\n0.390362 0.327112 0.652326 N\n0.609638 0.827112 0.847674 N\n0.109638 0.672888 0.152326 N\n0.125000 0.198777 0.448777 N\n0.375000 0.801223 0.948777 N\n0.875000 0.698777 0.051223 N\n0.448777 0.125000 0.198777 N\n0.948777 0.375000 0.801223 N\n0.625000 0.301223 0.551223 N\n0.551223 0.625000 0.301223 N\n0.051223 0.875000 0.698777 N\n0.198777 0.448777 0.125000 N\n0.698777 0.051223 0.875000 N\n0.301223 0.551223 0.625000 N\n0.801223 0.948777 0.375000 N\n0.125000 0.021037 0.271037 N\n0.375000 0.978963 0.771037 N\n0.875000 0.521037 0.228963 N\n0.271037 0.125000 0.021037 N\n0.771037 0.375000 0.978963 N\n0.625000 0.478963 0.728963 N\n0.728963 0.625000 0.478963 N\n0.228963 0.875000 0.521037 N\n0.021037 0.271037 0.125000 N\n0.521037 0.228963 0.875000 N\n0.478963 0.728963 0.625000 N\n0.978963 0.771037 0.375000 N\n0.125000 0.953761 0.203761 O\n0.375000 0.046239 0.703761 O\n0.875000 0.453761 0.296239 O\n0.203761 0.125000 0.953761 O\n0.703761 0.375000 0.046239 O\n0.625000 0.546239 0.796239 O\n0.796239 0.625000 0.546239 O\n0.296239 0.875000 0.453761 O\n0.953761 0.203761 0.125000 O\n0.453761 0.296239 0.875000 O\n0.546239 0.796239 0.625000 O\n0.046239 0.703761 0.375000 O\n0.095974 0.103748 0.248093 O\n0.404026 0.896252 0.748093 O\n0.904026 0.603748 0.251907 O\n0.248093 0.095974 0.103748 O\n0.853748 0.345974 0.001907 O\n0.595974 0.396252 0.751907 O\n0.748093 0.404026 0.896252 O\n0.646252 0.654026 0.501907 O\n0.251907 0.904026 0.603748 O\n0.353748 0.154026 0.998093 O\n0.751907 0.595974 0.396252 O\n0.146252 0.845974 0.498093 O\n0.103748 0.248093 0.095974 O\n0.845974 0.498093 0.146252 O\n0.603748 0.251907 0.904026 O\n0.654026 0.501907 0.646252 O\n0.396252 0.751907 0.595974 O\n0.345974 0.001907 0.853748 O\n0.896252 0.748093 0.404026 O\n0.154026 0.998093 0.353748 O\n0.001907 0.853748 0.345974 O\n0.501907 0.646252 0.654026 O\n0.498093 0.146252 0.845974 O\n0.998093 0.353748 0.154026 O\n0.048865 0.399531 0.434324 O\n0.451135 0.600469 0.934324 O\n0.951135 0.899531 0.065676 O\n0.434324 0.048865 0.399531 O\n0.149531 0.298865 0.815676 O\n0.548865 0.100469 0.565676 O\n0.934324 0.451135 0.600469 O\n0.350469 0.701135 0.315676 O\n0.065676 0.951135 0.899531 O\n0.649531 0.201135 0.184324 O\n0.565676 0.548865 0.100469 O\n0.850469 0.798865 0.684324 O\n0.399531 0.434324 0.048865 O\n0.798865 0.684324 0.850469 O\n0.899531 0.065676 0.951135 O\n0.701135 0.315676 0.350469 O\n0.100469 0.565676 0.548865 O\n0.298865 0.815676 0.149531 O\n0.600469 0.934324 0.451135 O\n0.201135 0.184324 0.649531 O\n0.815676 0.149531 0.298865 O\n0.315676 0.350469 0.701135 O\n0.684324 0.850469 0.798865 O\n0.184324 0.649531 0.201135 O\n0.159685 0.367300 0.324647 O\n0.340315 0.632700 0.824647 O\n0.840315 0.867300 0.175353 O\n0.324647 0.159685 0.367300 O\n0.117300 0.409685 0.925353 O\n0.659685 0.132700 0.675353 O\n0.824647 0.340315 0.632700 O\n0.382700 0.590315 0.425353 O\n0.175353 0.840315 0.867300 O\n0.617300 0.090315 0.074647 O\n0.675353 0.659685 0.132700 O\n0.882700 0.909685 0.574647 O\n0.367300 0.324647 0.159685 O\n0.909685 0.574647 0.882700 O\n0.867300 0.175353 0.840315 O\n0.590315 0.425353 0.382700 O\n0.132700 0.675353 0.659685 O\n0.409685 0.925353 0.117300 O\n0.632700 0.824647 0.340315 O\n0.090315 0.074647 0.617300 O\n0.925353 0.117300 0.409685 O\n0.425353 0.382700 0.590315 O\n0.574647 0.882700 0.909685 O\n0.074647 0.617300 0.090315 O\n0.081111 0.505638 0.321608 O\n0.418889 0.494362 0.821608 O\n0.918889 0.005638 0.178392 O\n0.321608 0.081111 0.505638 O\n0.255638 0.331111 0.928392 O\n0.581111 0.994362 0.678392 O\n0.821608 0.418889 0.494362 O\n0.244362 0.668889 0.428392 O\n0.178392 0.918889 0.005638 O\n0.755638 0.168889 0.071608 O\n0.678392 0.581111 0.994362 O\n0.744362 0.831111 0.571608 O\n0.505638 0.321608 0.081111 O\n0.831111 0.571608 0.744362 O\n0.005638 0.178392 0.918889 O\n0.668889 0.428392 0.244362 O\n0.994362 0.678392 0.581111 O\n0.331111 0.928392 0.255638 O\n0.494362 0.821608 0.418889 O\n0.168889 0.071608 0.755638 O\n0.928392 0.255638 0.331111 O\n0.428392 0.244362 0.668889 O\n0.571608 0.744362 0.831111 O\n0.071608 0.755638 0.168889 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr",
"density": 2.24826699278645,
"density_atomic": 0.06294676226778534,
"volume": 2605.3762591047725,
"volume_molar": 9.567038149445835,
"formula_full": "Pr8 N48 O108",
"formula_reduced": "Pr2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1085.79161511,
"energy_per_atom": -6.620680579939025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1011.59561511,
"band_gap": 0.0431999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.195000Z",
"spacegroup": 213
},
{
"id": "mp-561817",
"created_at": "2022-09-04T14:41:53.746793Z",
"structure_string": "Co6 P4 O16\n1.0\n4.802784 -0.000062 0.000062\n-0.000147 6.010414 -0.093002\n0.000160 0.027792 10.370816\nCo P O\n6 4 16\ndirect\n0.499999 0.500323 0.500053 Co\n0.016699 0.763374 0.724441 Co\n0.481879 0.763544 0.224388 Co\n0.999900 0.499601 0.999914 Co\n0.517036 0.236745 0.775522 Co\n0.981860 0.236454 0.275630 Co\n0.074309 0.257223 0.596952 P\n0.426038 0.257363 0.097015 P\n0.574033 0.742792 0.903034 P\n0.926095 0.742645 0.402994 P\n0.728544 0.532608 0.839636 O\n0.228681 0.467563 0.660243 O\n0.272292 0.468223 0.159977 O\n0.772407 0.531721 0.340076 O\n0.185760 0.253747 0.456529 O\n0.685512 0.745995 0.043470 O\n0.314363 0.253131 0.956640 O\n0.814208 0.746970 0.543366 O\n0.246454 0.725845 0.396370 O\n0.753838 0.274734 0.603777 O\n0.253555 0.725216 0.896212 O\n0.746410 0.274147 0.103685 O\n0.687356 0.937299 0.820943 O\n0.812634 0.936558 0.320503 O\n0.312507 0.063368 0.179471 O\n0.187631 0.062810 0.679159 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 4.06828836373818,
"density_atomic": 0.08684502977080404,
"volume": 299.38385729865684,
"volume_molar": 6.934352807401019,
"formula_full": "Co6 P4 O16",
"formula_reduced": "Co3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -199.28132837,
"energy_per_atom": -7.6646664757692315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.46132837,
"band_gap": 1.636,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.258000Z",
"spacegroup": 14
},
{
"id": "mp-1188066",
"created_at": "2022-09-04T14:41:53.778069Z",
"structure_string": "Zr1 In1 Co2\n1.0\n0.000000 3.138486 3.138486\n3.138486 0.000000 3.138486\n3.138486 3.138486 0.000000\nZr In Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Co"
],
"chemical_system": "Co-In-Zr",
"density": 8.699227971358072,
"density_atomic": 0.06469480505269001,
"volume": 61.82876657163186,
"volume_molar": 9.308538382788743,
"formula_full": "Zr1 In1 Co2",
"formula_reduced": "ZrInCo2",
"formula_anonymous": "ABC2",
"energy": -26.56898923,
"energy_per_atom": -6.6422473075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.56898923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0159281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.140000Z",
"spacegroup": 225
},
{
"id": "mp-22620",
"created_at": "2022-09-04T14:41:58.626040Z",
"structure_string": "Ce2 Zn2 Sb2 O2\n1.0\n4.157669 0.000000 0.000000\n0.000000 4.157669 0.000000\n0.000000 0.000000 9.603213\nCe Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.379689 Ce\n0.500000 0.000000 0.620311 Ce\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.186854 Sb\n0.000000 0.500000 0.813146 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"Sb",
"O"
],
"chemical_system": "Ce-O-Sb-Zn",
"density": 6.867786359521561,
"density_atomic": 0.04819185046677276,
"volume": 166.0031711277787,
"volume_molar": 12.496180789223141,
"formula_full": "Ce2 Zn2 Sb2 O2",
"formula_reduced": "CeZnSbO",
"formula_anonymous": "ABCD",
"energy": -47.49169049,
"energy_per_atom": -5.93646131125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.73369049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9756001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.542000Z",
"spacegroup": 129
},
{
"id": "mp-1276442",
"created_at": "2022-09-04T14:41:49.839405Z",
"structure_string": "Sr4 Fe2 Co2 O12\n1.0\n-3.918071 -3.915649 0.000281\n0.000109 0.000448 -7.740653\n3.918137 -3.915715 0.000172\nSr Fe Co O\n4 2 2 12\ndirect\n0.500003 0.253407 0.999998 Sr\n0.000002 0.746591 0.499990 Sr\n0.499997 0.746592 0.000003 Sr\n0.999998 0.253408 0.500007 Sr\n0.000006 0.000012 0.000003 Fe\n0.500001 0.500001 0.500010 Fe\n0.499998 0.000000 0.499997 Co\n0.999998 0.500006 0.000002 Co\n0.000003 0.266278 0.999985 O\n0.500019 0.750897 0.500012 O\n0.250176 0.500012 0.250177 O\n0.751530 0.999989 0.751536 O\n0.250264 0.499993 0.749731 O\n0.751751 0.000001 0.248240 O\n0.999998 0.733719 0.000012 O\n0.499982 0.249101 0.499987 O\n0.749827 0.499985 0.749825 O\n0.248468 0.000005 0.248461 O\n0.749732 0.500003 0.250267 O\n0.248247 0.000000 0.751757 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Sr",
"density": 5.39749005810509,
"density_atomic": 0.0842052225819137,
"volume": 237.5149591291,
"volume_molar": 7.1517425824054355,
"formula_full": "Sr4 Fe2 Co2 O12",
"formula_reduced": "Sr2FeCoO6",
"formula_anonymous": "ABC2D6",
"energy": -139.12747919,
"energy_per_atom": -6.9563739595000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.09547919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4824004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.352000Z",
"spacegroup": 123
},
{
"id": "mp-1523371",
"created_at": "2022-09-04T14:41:49.841828Z",
"structure_string": "Sr2 Hf1 W1 O6\n1.0\n-0.000000 -4.117338 -4.117338\n4.117338 -0.000000 -4.117338\n4.117338 -4.117338 0.000000\nSr Hf W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749471 0.250529 0.250529 O\n0.250529 0.749471 0.749471 O\n0.749471 0.250529 0.749471 O\n0.250529 0.749471 0.250529 O\n0.749471 0.749471 0.250529 O\n0.250529 0.250529 0.749471 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"W",
"O"
],
"chemical_system": "Hf-O-Sr-W",
"density": 7.536360722474254,
"density_atomic": 0.07163420456728663,
"volume": 139.59811601742453,
"volume_molar": 8.406795044877413,
"formula_full": "Sr2 Hf1 W1 O6",
"formula_reduced": "Sr2HfWO6",
"formula_anonymous": "ABC2D6",
"energy": -87.16458683,
"energy_per_atom": -8.716458683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.60458683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.322000Z",
"spacegroup": 225
},
{
"id": "mp-1100152",
"created_at": "2022-09-04T14:41:58.340094Z",
"structure_string": "Ce1 Mg6 C1\n1.0\n3.877983 -5.462586 0.000000\n3.877983 5.462586 0.000000\n0.000000 0.000000 4.634218\nCe Mg C\n1 6 1\ndirect\n0.344436 0.655564 0.500000 Ce\n0.876219 0.735818 0.500000 Mg\n0.264182 0.123781 0.500000 Mg\n0.786231 0.213769 0.500000 Mg\n0.659595 0.917601 0.000000 Mg\n0.082399 0.340405 0.000000 Mg\n0.593658 0.406342 0.000000 Mg\n0.393280 0.606720 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"C"
],
"chemical_system": "C-Ce-Mg",
"density": 2.519948176258838,
"density_atomic": 0.04074547108510823,
"volume": 196.34083953256496,
"volume_molar": 14.779902157520983,
"formula_full": "Ce1 Mg6 C1",
"formula_reduced": "CeMg6C",
"formula_anonymous": "ABC6",
"energy": -22.95220864,
"energy_per_atom": -2.86902608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.95220864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0848487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.918000Z",
"spacegroup": 38
},
{
"id": "mp-1093709",
"created_at": "2022-09-04T14:41:49.847281Z",
"structure_string": "Sc1 Cu2 Ag1\n1.0\n-4.980115 5.472206 7.720009\n4.980115 -5.472206 7.720009\n4.980115 5.472206 -7.720009\nSc Cu Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.248768 0.248768 Cu\n0.000000 0.751232 0.751232 Cu\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Sc",
"density": 0.5523284160214941,
"density_atomic": 0.004753137565984398,
"volume": 841.5493859520938,
"volume_molar": 126.69822146737688,
"formula_full": "Sc1 Cu2 Ag1",
"formula_reduced": "ScCu2Ag",
"formula_anonymous": "ABC2",
"energy": -9.78183964,
"energy_per_atom": -2.44545991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.78183964,
"band_gap": 0.0295,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7971804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.768000Z",
"spacegroup": 71
},
{
"id": "mp-1522830",
"created_at": "2022-09-04T14:41:49.851178Z",
"structure_string": "Na1 Ce1 Hf1 Nb1 O6\n1.0\n-0.000000 -4.076498 -4.076498\n4.076498 -0.000000 -4.076498\n4.076498 -4.076498 -0.000000\nNa Ce Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ce\n0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.747794 0.252206 0.252206 O\n0.252206 0.747794 0.747794 O\n0.747794 0.252206 0.747794 O\n0.252206 0.747794 0.252206 O\n0.747794 0.747794 0.252206 O\n0.252206 0.252206 0.747794 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ce",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ce-Hf-Na-Nb-O",
"density": 6.501919701039693,
"density_atomic": 0.07380882702987934,
"volume": 135.48514998012084,
"volume_molar": 8.15910644069999,
"formula_full": "Na1 Ce1 Hf1 Nb1 O6",
"formula_reduced": "NaCeHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -89.30021485,
"energy_per_atom": -8.930021485000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.17821485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7193628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.754000Z",
"spacegroup": 216
},
{
"id": "mp-1195495",
"created_at": "2022-09-04T14:41:49.856665Z",
"structure_string": "Co4 H48 C8 N8 Cl16\n1.0\n7.849895 0.000000 0.000000\n0.000000 12.858131 0.000000\n-1.284830 0.000000 11.140426\nCo H C N Cl\n4 48 8 8 16\ndirect\n0.730523 0.938733 0.272784 Co\n0.269477 0.438733 0.227216 Co\n0.269477 0.061267 0.727216 Co\n0.730523 0.561267 0.772784 Co\n0.283719 0.715102 0.039506 H\n0.716281 0.215102 0.460494 H\n0.716281 0.284898 0.960494 H\n0.283719 0.784898 0.539506 H\n0.281422 0.790785 0.915432 H\n0.718578 0.290785 0.584568 H\n0.718578 0.209215 0.084568 H\n0.281422 0.709215 0.415432 H\n0.425625 0.813339 0.035438 H\n0.574375 0.313339 0.464562 H\n0.574375 0.186661 0.964562 H\n0.425625 0.686661 0.535438 H\n0.785310 0.832947 0.579888 H\n0.214690 0.332947 0.920112 H\n0.214690 0.167053 0.420112 H\n0.785310 0.667053 0.079888 H\n0.675025 0.943590 0.586196 H\n0.324975 0.443590 0.913804 H\n0.324975 0.056410 0.413804 H\n0.675025 0.556410 0.086196 H\n0.888011 0.945235 0.619355 H\n0.111989 0.445235 0.880645 H\n0.111989 0.054765 0.380645 H\n0.888011 0.554765 0.119355 H\n0.800975 0.361137 0.344191 H\n0.199025 0.861137 0.155809 H\n0.199025 0.638863 0.655809 H\n0.800975 0.138863 0.844191 H\n0.806574 0.439676 0.478446 H\n0.193426 0.939676 0.021554 H\n0.193426 0.560324 0.521554 H\n0.806574 0.060324 0.978446 H\n0.955736 0.334504 0.470529 H\n0.044264 0.834504 0.029471 H\n0.044264 0.665496 0.529471 H\n0.955736 0.165496 0.970529 H\n0.871166 0.838642 0.796311 H\n0.128834 0.338642 0.703689 H\n0.128834 0.161358 0.203689 H\n0.871166 0.661358 0.296311 H\n0.741740 0.954364 0.800372 H\n0.258260 0.454364 0.699628 H\n0.258260 0.045636 0.199628 H\n0.741740 0.545636 0.300372 H\n0.642887 0.832204 0.759089 H\n0.357113 0.332204 0.740911 H\n0.357113 0.167796 0.240911 H\n0.642887 0.667796 0.259089 H\n0.825180 0.361833 0.442616 C\n0.174820 0.861833 0.057384 C\n0.174820 0.638167 0.557384 C\n0.825180 0.138167 0.942616 C\n0.757394 0.879944 0.755509 C\n0.242606 0.379944 0.744491 C\n0.242606 0.120056 0.244491 C\n0.757394 0.620056 0.255509 C\n0.298969 0.790169 0.008510 N\n0.701031 0.290169 0.491490 N\n0.701031 0.209831 0.991490 N\n0.298969 0.709831 0.508510 N\n0.778509 0.901580 0.627234 N\n0.221491 0.401580 0.872766 N\n0.221491 0.098420 0.372766 N\n0.778509 0.598420 0.127234 N\n0.979845 0.882371 0.372704 Cl\n0.020155 0.382371 0.127296 Cl\n0.020155 0.117629 0.627296 Cl\n0.979845 0.617629 0.872704 Cl\n0.688053 0.865754 0.086426 Cl\n0.311947 0.365754 0.413574 Cl\n0.311947 0.134246 0.913574 Cl\n0.688053 0.634246 0.586426 Cl\n0.756065 0.115236 0.269099 Cl\n0.243935 0.615236 0.230901 Cl\n0.243935 0.884764 0.730901 Cl\n0.756065 0.384764 0.769099 Cl\n0.505991 0.896356 0.372154 Cl\n0.494009 0.396356 0.127846 Cl\n0.494009 0.103644 0.627846 Cl\n0.505991 0.603644 0.872154 Cl\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Co-H-N",
"density": 1.5646132993191635,
"density_atomic": 0.0747026131681062,
"volume": 1124.4586559639022,
"volume_molar": 8.061486077398849,
"formula_full": "Co4 H48 C8 N8 Cl16",
"formula_reduced": "CoH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -412.60641768,
"energy_per_atom": -4.911981162857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.89441768,
"band_gap": 1.155,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.5921873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.498000Z",
"spacegroup": 14
},
{
"id": "mp-1039957",
"created_at": "2022-09-04T14:41:53.728475Z",
"structure_string": "Li1 Hf1 Mg30 O31\n1.0\n8.540819 0.000000 0.000000\n0.000000 8.572069 0.000000\n0.000000 0.000000 8.574983\nLi Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000258 0.000000 Li\n0.500000 0.999960 0.500000 Hf\n0.500000 0.001924 0.000000 Mg\n0.000000 0.000062 0.500000 Mg\n0.000000 0.499421 0.000000 Mg\n0.500000 0.498468 0.000000 Mg\n0.000000 0.499931 0.500000 Mg\n0.500000 0.499586 0.500000 Mg\n0.242037 0.999915 0.239948 Mg\n0.757963 0.999915 0.239948 Mg\n0.242037 0.999915 0.760052 Mg\n0.757963 0.999915 0.760052 Mg\n0.248947 0.500078 0.247958 Mg\n0.751053 0.500078 0.247958 Mg\n0.248947 0.500078 0.752042 Mg\n0.751053 0.500078 0.752042 Mg\n0.244501 0.752002 0.000000 Mg\n0.755499 0.752002 0.000000 Mg\n0.244199 0.744045 0.500000 Mg\n0.755801 0.744045 0.500000 Mg\n0.246068 0.248123 0.000000 Mg\n0.753932 0.248123 0.000000 Mg\n0.244529 0.255971 0.500000 Mg\n0.755471 0.255971 0.500000 Mg\n0.000000 0.752161 0.246450 Mg\n0.500000 0.746814 0.246431 Mg\n0.000000 0.752161 0.753550 Mg\n0.500000 0.746814 0.753569 Mg\n0.000000 0.247821 0.245848 Mg\n0.500000 0.252829 0.245744 Mg\n0.000000 0.247821 0.754152 Mg\n0.500000 0.252829 0.754256 Mg\n0.000000 0.743722 0.000000 O\n0.000000 0.750060 0.500000 O\n0.500000 0.744746 0.500000 O\n0.000000 0.256077 0.000000 O\n0.500000 0.251441 0.000000 O\n0.000000 0.249954 0.500000 O\n0.500000 0.255276 0.500000 O\n0.250017 0.750869 0.252295 O\n0.749983 0.750869 0.252295 O\n0.250017 0.750869 0.747705 O\n0.749983 0.750869 0.747705 O\n0.250774 0.249139 0.251454 O\n0.749226 0.249139 0.251454 O\n0.250774 0.249139 0.748546 O\n0.749226 0.249139 0.748546 O\n0.255862 0.000382 0.000000 O\n0.744138 0.000382 0.000000 O\n0.254328 0.000015 0.500000 O\n0.745672 0.000015 0.500000 O\n0.250705 0.499267 0.000000 O\n0.749295 0.499267 0.000000 O\n0.250324 0.500014 0.500000 O\n0.749676 0.500014 0.500000 O\n0.000000 0.999975 0.258453 O\n0.500000 0.000952 0.246449 O\n0.000000 0.999975 0.741547 O\n0.500000 0.000952 0.753551 O\n0.000000 0.500035 0.251952 O\n0.500000 0.499150 0.251324 O\n0.000000 0.500035 0.748048 O\n0.500000 0.499150 0.748676 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 3.73098030409202,
"density_atomic": 0.10035109258711603,
"volume": 627.7958552898557,
"volume_molar": 6.001071443016035,
"formula_full": "Li1 Hf1 Mg30 O31",
"formula_reduced": "LiHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -399.09033949,
"energy_per_atom": -6.334767293492064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.79333949,
"band_gap": 0.2062000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9610663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.423000Z",
"spacegroup": 25
},
{
"id": "mp-758399",
"created_at": "2022-09-04T14:41:49.857381Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.165857 0.000000 0.000000\n-2.397411 6.988614 0.000000\n-0.549003 -1.338275 15.089494\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.614553 0.689860 0.867420 Li\n0.052073 0.975397 0.798985 Li\n0.281931 0.357482 0.533962 Li\n0.718069 0.642518 0.466038 Li\n0.947927 0.024603 0.201015 Li\n0.385447 0.310140 0.132580 Li\n0.000000 0.000000 0.000000 V\n0.667128 0.167094 0.666397 V\n0.332872 0.832906 0.333603 V\n0.000000 0.500000 0.000000 Cr\n0.666435 0.666554 0.666829 Cr\n0.333565 0.333446 0.333171 Cr\n0.558208 0.113371 0.879814 P\n0.110362 0.554975 0.786708 P\n0.222760 0.778177 0.547329 P\n0.777240 0.221823 0.452671 P\n0.889638 0.445025 0.213292 P\n0.441792 0.886629 0.120186 P\n0.340355 0.322030 0.980385 H\n0.006061 0.984279 0.646857 H\n0.327076 0.349059 0.686458 H\n0.672924 0.650941 0.313542 H\n0.993939 0.015721 0.353143 H\n0.659645 0.677970 0.019615 H\n0.823697 0.706720 0.984326 O\n0.286907 0.988541 0.915585 O\n0.659367 0.313339 0.932172 O\n0.190777 0.545259 0.885462 O\n0.774209 0.007155 0.886685 O\n0.892777 0.659907 0.779713 O\n0.381855 0.679194 0.750423 O\n0.844975 0.956433 0.683435 O\n0.478053 0.125057 0.781393 O\n0.008820 0.354724 0.735101 O\n0.324287 0.978867 0.598469 O\n0.488115 0.377056 0.649859 O\n0.951213 0.653792 0.583288 O\n0.440200 0.673394 0.553985 O\n0.856082 0.209896 0.551470 O\n0.143918 0.790104 0.448530 O\n0.559800 0.326606 0.446015 O\n0.048787 0.346208 0.416712 O\n0.511885 0.622944 0.350141 O\n0.675713 0.021133 0.401531 O\n0.991180 0.645276 0.264899 O\n0.521947 0.874943 0.218607 O\n0.155025 0.043567 0.316565 O\n0.618145 0.320806 0.249577 O\n0.107223 0.340093 0.220287 O\n0.225791 0.992845 0.113315 O\n0.809223 0.454741 0.114538 O\n0.340633 0.686661 0.067828 O\n0.713093 0.011459 0.084415 O\n0.176303 0.293280 0.015674 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.116251654209863,
"density_atomic": 0.0991255589567185,
"volume": 544.7636368293084,
"volume_molar": 6.075265373917806,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -402.13096646,
"energy_per_atom": -7.4468697492592595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.42396646,
"band_gap": 1.9209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.291000Z",
"spacegroup": 2
}
]
}