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=updated_at&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=119",
"results": [
{
"id": "mp-999496",
"created_at": "2022-09-04T14:39:22.600344Z",
"structure_string": "Na3 N1\n1.0\n2.242476 -3.884083 0.000000\n2.242476 3.884083 0.000000\n0.000000 0.000000 4.759236\nNa N\n3 1\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"N"
],
"chemical_system": "N-Na",
"density": 1.6619505259572058,
"density_atomic": 0.04824768155261518,
"volume": 82.9055380751904,
"volume_molar": 12.481720501808404,
"formula_full": "Na3 N1",
"formula_reduced": "Na3N",
"formula_anonymous": "AB3",
"energy": -11.57608908,
"energy_per_atom": -2.89402227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.21508908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.385000Z",
"spacegroup": 191
},
{
"id": "mp-1020627",
"created_at": "2022-09-04T14:39:25.073338Z",
"structure_string": "Sr4 Li4 Al12 N16\n1.0\n5.884908 0.000000 0.000000\n1.366083 7.405831 0.000000\n2.279717 0.716289 9.708716\nSr Li Al N\n4 4 12 16\ndirect\n0.997514 0.865303 0.873700 Sr\n0.002486 0.134697 0.126300 Sr\n0.976245 0.616468 0.628323 Sr\n0.023755 0.383532 0.371677 Sr\n0.532651 0.674468 0.887486 Li\n0.467349 0.325532 0.112514 Li\n0.790571 0.820069 0.355861 Li\n0.209429 0.179931 0.644139 Li\n0.447963 0.045708 0.876565 Al\n0.552037 0.954292 0.123435 Al\n0.824423 0.059007 0.602278 Al\n0.175577 0.940993 0.397722 Al\n0.831878 0.291543 0.852120 Al\n0.168122 0.708457 0.147880 Al\n0.178869 0.442772 0.899954 Al\n0.821131 0.557228 0.100046 Al\n0.530879 0.438228 0.624615 Al\n0.469121 0.561772 0.375385 Al\n0.435773 0.796277 0.632973 Al\n0.564227 0.203723 0.367027 Al\n0.651170 0.131898 0.971052 N\n0.348830 0.868102 0.028948 N\n0.626256 0.644862 0.496090 N\n0.373744 0.355138 0.503910 N\n0.613712 0.916313 0.720210 N\n0.386288 0.083687 0.279790 N\n0.849207 0.069147 0.407743 N\n0.150793 0.930853 0.592257 N\n0.169190 0.204675 0.856034 N\n0.830810 0.795325 0.143966 N\n0.838033 0.522586 0.911566 N\n0.161967 0.477414 0.088434 N\n0.801980 0.290561 0.667338 N\n0.198020 0.709439 0.332662 N\n0.340855 0.590284 0.761057 N\n0.659145 0.409716 0.238943 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Al",
"N"
],
"chemical_system": "Al-Li-N-Sr",
"density": 3.6345079205023807,
"density_atomic": 0.08507995046949998,
"volume": 423.13141699471856,
"volume_molar": 7.078213758667921,
"formula_full": "Sr4 Li4 Al12 N16",
"formula_reduced": "SrLiAl3N4",
"formula_anonymous": "ABC3D4",
"energy": -240.20884812,
"energy_per_atom": -6.672468003333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.43284812,
"band_gap": 2.9731999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.385000Z",
"spacegroup": 2
},
{
"id": "mp-753395",
"created_at": "2022-09-04T14:39:23.986347Z",
"structure_string": "Fe2 P2 O8\n1.0\n5.243968 0.000000 0.000000\n-1.897151 -4.897906 0.000000\n-1.844782 0.275131 -6.108005\nFe P O\n2 2 8\ndirect\n0.256207 0.797064 0.292995 Fe\n0.743793 0.202936 0.707005 Fe\n0.868320 0.174639 0.228380 P\n0.131680 0.825361 0.771620 P\n0.133817 0.414996 0.352735 O\n0.355387 0.902359 0.633188 O\n0.945536 0.921326 0.216541 O\n0.728697 0.255673 0.001070 O\n0.271303 0.744327 0.998930 O\n0.054464 0.078674 0.783459 O\n0.644613 0.097641 0.366812 O\n0.866183 0.585004 0.647265 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.1926969027209595,
"density_atomic": 0.07649118399572338,
"volume": 156.88082434010852,
"volume_molar": 7.872986722674731,
"formula_full": "Fe2 P2 O8",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -95.2455559,
"energy_per_atom": -7.937129658333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.2375559,
"band_gap": 2.1932,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.386000Z",
"spacegroup": 2
},
{
"id": "mp-762511",
"created_at": "2022-09-04T14:39:17.376972Z",
"structure_string": "Li2 Fe4 C4 O14\n1.0\n4.831090 0.000000 0.000000\n-2.406054 -4.238039 0.000000\n0.035045 0.066238 -15.829273\nLi Fe C O\n2 4 4 14\ndirect\n0.000211 0.000990 0.995872 Li\n0.999511 0.999137 0.495857 Li\n0.672652 0.332629 0.867196 Fe\n0.659560 0.331494 0.635086 Fe\n0.341946 0.669880 0.366305 Fe\n0.329624 0.667510 0.134216 Fe\n0.332017 0.667440 0.915907 C\n0.332742 0.667854 0.586122 C\n0.665894 0.332021 0.415726 C\n0.666807 0.332244 0.085973 C\n0.608835 0.683400 0.585217 O\n0.925884 0.313905 0.085228 O\n0.611832 0.917683 0.915441 O\n0.694150 0.081212 0.416253 O\n0.306452 0.391042 0.916722 O\n0.918340 0.608137 0.415626 O\n0.338080 0.657818 0.244469 O\n0.661916 0.340518 0.745424 O\n0.075496 0.395585 0.586579 O\n0.683375 0.604977 0.085568 O\n0.315932 0.924680 0.585515 O\n0.392424 0.075952 0.086112 O\n0.079549 0.697784 0.916863 O\n0.384745 0.305110 0.416703 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.6094480638642024,
"density_atomic": 0.07405258023546342,
"volume": 324.09404133775905,
"volume_molar": 8.132249735055183,
"formula_full": "Li2 Fe4 C4 O14",
"formula_reduced": "LiFe2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -186.7010387,
"energy_per_atom": -7.779209945833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.0590387,
"band_gap": 1.9084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.387000Z",
"spacegroup": 9
},
{
"id": "mp-1176455",
"created_at": "2022-09-04T14:39:12.259650Z",
"structure_string": "Mn3 P6 W1 O24\n1.0\n7.614576 -4.257317 0.000000\n7.614576 4.257317 0.000000\n5.234306 0.000000 6.979151\nMn P W O\n3 6 1 24\ndirect\n0.143377 0.143377 0.143377 Mn\n0.358239 0.358239 0.358239 Mn\n0.644701 0.644701 0.644701 Mn\n0.749209 0.037376 0.457369 P\n0.037376 0.457369 0.749209 P\n0.457369 0.749209 0.037376 P\n0.524319 0.262445 0.967860 P\n0.967860 0.524319 0.262445 P\n0.262445 0.967860 0.524319 P\n0.859427 0.859427 0.859427 W\n0.272297 0.143952 0.512899 O\n0.512899 0.272297 0.143952 O\n0.928685 0.057478 0.280442 O\n0.143952 0.512899 0.272297 O\n0.572169 0.219743 0.445088 O\n0.779427 0.002136 0.638249 O\n0.057478 0.280442 0.928685 O\n0.219743 0.445088 0.572169 O\n0.445088 0.572169 0.219743 O\n0.357333 0.228964 0.989060 O\n0.709965 0.078861 0.938247 O\n0.989060 0.357333 0.228964 O\n0.002136 0.638249 0.779427 O\n0.280442 0.928685 0.057478 O\n0.638249 0.779427 0.002136 O\n0.556843 0.429930 0.781422 O\n0.781422 0.556843 0.429930 O\n0.938247 0.709965 0.078861 O\n0.228964 0.989060 0.357333 O\n0.429930 0.781422 0.556843 O\n0.859787 0.485265 0.727436 O\n0.078861 0.938247 0.709965 O\n0.485265 0.727436 0.859787 O\n0.727436 0.859787 0.485265 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Mn",
"P",
"W",
"O"
],
"chemical_system": "Mn-O-P-W",
"density": 3.37058735512908,
"density_atomic": 0.07513886177866824,
"volume": 452.49554218896253,
"volume_molar": 8.014681906866032,
"formula_full": "Mn3 P6 W1 O24",
"formula_reduced": "Mn3P6WO24",
"formula_anonymous": "AB3C6D24",
"energy": -271.40876529,
"energy_per_atom": -7.98261074382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.47876529,
"band_gap": 0.4858000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0009876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.393000Z",
"spacegroup": 146
},
{
"id": "mp-1175148",
"created_at": "2022-09-04T14:39:17.122749Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-0.604911 5.089387 0.002195\n-0.018546 0.001925 8.722217\n9.800186 -0.356045 -2.928339\nLi Mn Co O\n14 8 2 24\ndirect\n0.500022 0.833367 0.000000 Li\n0.499972 0.833166 0.499997 Li\n0.257375 0.912623 0.236507 Li\n0.254248 0.915296 0.755103 Li\n0.745824 0.751356 0.244828 Li\n0.742680 0.754015 0.763385 Li\n0.744123 0.072438 0.237959 Li\n0.755930 0.083092 0.757846 Li\n0.244024 0.583669 0.242254 Li\n0.256521 0.594373 0.762144 Li\n0.752104 0.415638 0.240723 Li\n0.749340 0.419351 0.759639 Li\n0.250647 0.247337 0.240357 Li\n0.247689 0.251066 0.759343 Li\n0.001440 0.997185 0.499846 Mn\n0.000720 0.999266 0.999973 Mn\n0.999212 0.667380 0.000020 Mn\n0.998550 0.669561 0.500134 Mn\n0.500186 0.162948 0.500063 Mn\n0.501030 0.163787 0.999434 Mn\n0.498943 0.502879 0.000569 Mn\n0.499751 0.503564 0.499917 Mn\n0.000032 0.333387 0.500036 Co\n0.999983 0.333359 0.000016 Co\n0.896912 0.871595 0.113818 O\n0.894586 0.870496 0.610040 O\n0.105271 0.796370 0.389995 O\n0.103101 0.795078 0.886087 O\n0.356288 0.043561 0.110006 O\n0.351197 0.048922 0.609799 O\n0.648731 0.617639 0.390274 O\n0.643635 0.623101 0.889926 O\n0.354497 0.698245 0.112609 O\n0.350587 0.691601 0.611695 O\n0.649450 0.974951 0.388269 O\n0.645451 0.968395 0.887342 O\n0.890323 0.553366 0.120470 O\n0.849960 0.548588 0.608831 O\n0.150035 0.118129 0.391188 O\n0.109631 0.113348 0.879499 O\n0.389026 0.372441 0.114385 O\n0.390311 0.370039 0.609860 O\n0.609749 0.296362 0.390169 O\n0.610931 0.294231 0.885626 O\n0.891269 0.194393 0.123842 O\n0.852616 0.192215 0.610137 O\n0.147364 0.474553 0.389929 O\n0.108731 0.472281 0.876111 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9837752712144847,
"density_atomic": 0.11088371769703922,
"volume": 432.8859186625349,
"volume_molar": 5.4310415316827,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.69409397,
"energy_per_atom": -6.931126957708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.58609397,
"band_gap": 0.8826999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2037354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.396000Z",
"spacegroup": 2
},
{
"id": "mp-1185964",
"created_at": "2022-09-04T14:39:32.990407Z",
"structure_string": "Mg1 Sc2 Hg1\n1.0\n0.000000 3.539619 3.539619\n3.539619 0.000000 3.539619\n3.539619 3.539619 0.000000\nMg Sc Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Hg"
],
"chemical_system": "Hg-Mg-Sc",
"density": 5.893776825272591,
"density_atomic": 0.045098328188823686,
"volume": 88.69508384550903,
"volume_molar": 13.353356990941437,
"formula_full": "Mg1 Sc2 Hg1",
"formula_reduced": "MgSc2Hg",
"formula_anonymous": "ABC2",
"energy": -15.53139821,
"energy_per_atom": -3.8828495525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.53139821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.397000Z",
"spacegroup": 225
},
{
"id": "mp-1038879",
"created_at": "2022-09-04T14:39:40.509533Z",
"structure_string": "Ca3 Zn1\n1.0\n5.079506 0.000000 0.000000\n0.000000 5.079506 0.000000\n0.000000 0.000000 5.079506\nCa Zn\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 2.3521404063179254,
"density_atomic": 0.030520775076949266,
"volume": 131.0582706341881,
"volume_molar": 19.73128383803138,
"formula_full": "Ca3 Zn1",
"formula_reduced": "Ca3Zn",
"formula_anonymous": "AB3",
"energy": -7.2940587,
"energy_per_atom": -1.823514675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.2940587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2693497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.397000Z",
"spacegroup": 221
},
{
"id": "mp-752663",
"created_at": "2022-09-04T14:39:35.235583Z",
"structure_string": "Li8 Fe4 B4 O16\n1.0\n5.593256 0.000000 0.000000\n0.000000 6.287817 0.000000\n0.000000 0.023118 10.004814\nLi Fe B O\n8 4 4 16\ndirect\n0.604060 0.910757 0.801493 Li\n0.895940 0.910757 0.301493 Li\n0.852020 0.736899 0.585807 Li\n0.647980 0.736899 0.085807 Li\n0.352020 0.263101 0.914193 Li\n0.147980 0.263101 0.414193 Li\n0.104060 0.089243 0.698507 Li\n0.395940 0.089243 0.198507 Li\n0.148557 0.740586 0.909836 Fe\n0.351443 0.740586 0.409836 Fe\n0.648557 0.259414 0.590164 Fe\n0.851443 0.259414 0.090164 Fe\n0.750839 0.497412 0.841035 B\n0.250839 0.502588 0.658965 B\n0.749161 0.497412 0.341035 B\n0.249161 0.502588 0.158965 B\n0.277295 0.985607 0.848105 O\n0.222705 0.985607 0.348105 O\n0.799666 0.692526 0.905459 O\n0.700334 0.692526 0.405459 O\n0.209305 0.683661 0.583281 O\n0.740065 0.496892 0.702930 O\n0.290695 0.683661 0.083281 O\n0.759935 0.496892 0.202930 O\n0.240065 0.503108 0.797070 O\n0.709305 0.316339 0.916719 O\n0.259935 0.503108 0.297070 O\n0.790695 0.316339 0.416719 O\n0.299666 0.307474 0.594541 O\n0.200334 0.307474 0.094541 O\n0.777295 0.014393 0.651895 O\n0.722705 0.014393 0.151895 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.728414247142364,
"density_atomic": 0.09094448511541188,
"volume": 351.86300696948064,
"volume_molar": 6.621776738147104,
"formula_full": "Li8 Fe4 B4 O16",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -227.59928817,
"energy_per_atom": -7.1124777553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.58328817,
"band_gap": 2.8278,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.402000Z",
"spacegroup": 14
},
{
"id": "mp-1040015",
"created_at": "2022-09-04T14:39:36.202800Z",
"structure_string": "Cs1 La1 Mg30 O32\n1.0\n8.740441 0.000000 0.000000\n0.000000 8.740441 0.000000\n0.000000 0.000000 8.892937\nCs La Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.263570 0.254980 Mg\n0.000000 0.263570 0.745020 Mg\n0.000000 0.736430 0.254980 Mg\n0.000000 0.736430 0.745020 Mg\n0.500000 0.251799 0.251455 Mg\n0.500000 0.251799 0.748545 Mg\n0.500000 0.748201 0.251455 Mg\n0.500000 0.748201 0.748545 Mg\n0.263570 0.000000 0.254980 Mg\n0.263570 0.000000 0.745020 Mg\n0.251799 0.500000 0.251455 Mg\n0.251799 0.500000 0.748545 Mg\n0.736430 0.000000 0.254980 Mg\n0.736430 0.000000 0.745020 Mg\n0.748201 0.500000 0.251455 Mg\n0.748201 0.500000 0.748545 Mg\n0.258324 0.258324 0.000000 Mg\n0.255561 0.255561 0.500000 Mg\n0.258324 0.741676 0.000000 Mg\n0.255561 0.744439 0.500000 Mg\n0.741676 0.258324 0.000000 Mg\n0.744439 0.255561 0.500000 Mg\n0.741676 0.741676 0.000000 Mg\n0.744439 0.744439 0.500000 Mg\n0.272186 0.000000 0.000000 O\n0.286184 0.000000 0.500000 O\n0.254945 0.500000 0.000000 O\n0.257553 0.500000 0.500000 O\n0.727814 0.000000 0.000000 O\n0.713816 0.000000 0.500000 O\n0.745055 0.500000 0.000000 O\n0.742447 0.500000 0.500000 O\n0.249252 0.249252 0.249911 O\n0.249252 0.249252 0.750089 O\n0.249252 0.750748 0.249911 O\n0.249252 0.750748 0.750089 O\n0.750748 0.249252 0.249911 O\n0.750748 0.249252 0.750089 O\n0.750748 0.750748 0.249911 O\n0.750748 0.750748 0.750089 O\n0.000000 0.000000 0.235566 O\n0.000000 0.000000 0.764434 O\n0.000000 0.500000 0.245591 O\n0.000000 0.500000 0.754409 O\n0.500000 0.000000 0.245591 O\n0.500000 0.000000 0.754409 O\n0.500000 0.500000 0.248368 O\n0.500000 0.500000 0.751632 O\n0.000000 0.272186 0.000000 O\n0.000000 0.286184 0.500000 O\n0.000000 0.727814 0.000000 O\n0.000000 0.713816 0.500000 O\n0.500000 0.254945 0.000000 O\n0.500000 0.257553 0.500000 O\n0.500000 0.745055 0.000000 O\n0.500000 0.742447 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"La",
"Mg",
"O"
],
"chemical_system": "Cs-La-Mg-O",
"density": 3.6979359960056946,
"density_atomic": 0.09420372309022967,
"volume": 679.3786689163005,
"volume_molar": 6.392678083680311,
"formula_full": "Cs1 La1 Mg30 O32",
"formula_reduced": "CsLaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -395.43348464,
"energy_per_atom": -6.1786481975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.44948464,
"band_gap": 1.0913999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.402000Z",
"spacegroup": 123
},
{
"id": "mp-1641416",
"created_at": "2022-09-04T14:39:45.601121Z",
"structure_string": "Li12 Mn10 Co2 O24\n1.0\n5.082701 -0.228878 0.228600\n-0.420419 9.232219 0.512613\n0.514948 0.574604 10.130424\nLi Mn Co O\n12 10 2 24\ndirect\n0.386058 0.024630 0.766778 Li\n0.889689 0.521321 0.765231 Li\n0.110453 0.478657 0.234902 Li\n0.614142 0.975358 0.233237 Li\n0.387058 0.361177 0.766549 Li\n0.884892 0.862188 0.766764 Li\n0.115319 0.137711 0.233149 Li\n0.612982 0.638735 0.233390 Li\n0.618583 0.308733 0.232619 Li\n0.117167 0.813493 0.234421 Li\n0.883110 0.186476 0.765445 Li\n0.381542 0.691206 0.767340 Li\n0.000325 0.500155 0.500031 Mn\n0.499779 0.000162 0.500068 Mn\n0.500968 0.164632 0.997374 Mn\n0.995424 0.665796 0.003317 Mn\n0.004602 0.334089 0.996686 Mn\n0.499163 0.835229 0.002599 Mn\n0.499560 0.334984 0.497486 Mn\n0.002736 0.832131 0.504052 Mn\n0.996853 0.168099 0.495966 Mn\n0.500103 0.665039 0.502646 Mn\n0.500018 0.499926 0.999978 Co\n0.000085 0.999913 0.999932 Co\n0.663723 0.467955 0.610005 O\n0.157251 0.975330 0.611910 O\n0.842240 0.024876 0.388147 O\n0.336188 0.532176 0.390157 O\n0.217294 0.173417 0.878997 O\n0.701316 0.659954 0.889512 O\n0.298763 0.339877 0.110477 O\n0.782805 0.826458 0.120929 O\n0.340265 0.199184 0.387698 O\n0.859571 0.673363 0.401359 O\n0.140420 0.326756 0.598679 O\n0.659634 0.800977 0.612340 O\n0.308570 0.005069 0.117309 O\n0.802426 0.502092 0.118251 O\n0.197634 0.497759 0.881738 O\n0.691540 0.994793 0.882630 O\n0.658577 0.140923 0.607645 O\n0.155805 0.633626 0.611782 O\n0.844217 0.366557 0.388253 O\n0.341007 0.859300 0.392320 O\n0.702960 0.335522 0.888618 O\n0.202792 0.827921 0.889098 O\n0.797250 0.171946 0.110856 O\n0.297141 0.664348 0.111337 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.993968014322753,
"density_atomic": 0.10176135155907791,
"volume": 471.69184827634126,
"volume_molar": 5.917905636801439,
"formula_full": "Li12 Mn10 Co2 O24",
"formula_reduced": "Li6Mn5CoO12",
"formula_anonymous": "AB5C6D12",
"energy": -345.2753477,
"energy_per_atom": -7.193236410416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.8313477,
"band_gap": 0.5078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0001869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.404000Z",
"spacegroup": 2
},
{
"id": "mp-1207707",
"created_at": "2022-09-04T14:39:45.390182Z",
"structure_string": "Y4 Al18 Ir6\n1.0\n3.809160 -6.538939 0.000000\n3.809160 6.538939 0.000000\n0.000000 0.000000 9.500054\nY Al Ir\n4 18 6\ndirect\n0.995098 0.669745 0.250000 Y\n0.004902 0.330255 0.750000 Y\n0.669745 0.995098 0.250000 Y\n0.330255 0.004902 0.750000 Y\n0.127640 0.127640 0.250000 Al\n0.872360 0.872360 0.750000 Al\n0.001416 0.334899 0.073699 Al\n0.998584 0.665101 0.926301 Al\n0.998584 0.665101 0.573699 Al\n0.334899 0.001416 0.426301 Al\n0.001416 0.334899 0.426301 Al\n0.665101 0.998584 0.573699 Al\n0.665101 0.998584 0.926301 Al\n0.334899 0.001416 0.073699 Al\n0.333513 0.333513 0.552806 Al\n0.666487 0.666487 0.447194 Al\n0.666487 0.666487 0.052806 Al\n0.333513 0.333513 0.947194 Al\n0.338120 0.546611 0.250000 Al\n0.661880 0.453389 0.750000 Al\n0.546611 0.338120 0.250000 Al\n0.453389 0.661880 0.750000 Al\n0.671686 0.328314 0.000000 Ir\n0.328314 0.671686 0.000000 Ir\n0.328314 0.671686 0.500000 Ir\n0.671686 0.328314 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Y",
"density": 6.998594610287539,
"density_atomic": 0.05916508062289055,
"volume": 473.25212279296716,
"volume_molar": 10.178538922957333,
"formula_full": "Y4 Al18 Ir6",
"formula_reduced": "Y2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -170.70820445,
"energy_per_atom": -6.0967215875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.70820445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.406000Z",
"spacegroup": 63
}
]
}