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=nelements&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10197",
"results": [
{
"id": "mp-849351",
"created_at": "2022-09-04T14:42:51.174637Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n6.167681 0.771067 -0.180883\n1.059356 7.194061 -0.470793\n0.872576 2.534581 5.697867\nLi Mn P O\n2 2 4 14\ndirect\n0.333337 0.156136 0.911677 Li\n0.666670 0.843825 0.088336 Li\n0.057041 0.784343 0.729400 Mn\n0.942953 0.215682 0.270573 Mn\n0.181722 0.760032 0.211251 P\n0.390286 0.306713 0.364701 P\n0.609720 0.693293 0.635298 P\n0.818273 0.239965 0.788755 P\n0.991334 0.246240 0.939458 O\n0.057692 0.865556 0.391599 O\n0.242988 0.274554 0.207452 O\n0.270733 0.534982 0.374327 O\n0.357279 0.863129 0.067503 O\n0.384214 0.169243 0.603392 O\n0.375412 0.671013 0.753446 O\n0.624590 0.329003 0.246562 O\n0.615798 0.830741 0.396607 O\n0.642744 0.136836 0.932512 O\n0.729212 0.465012 0.625708 O\n0.757035 0.725459 0.792536 O\n0.942296 0.134471 0.608381 O\n0.008674 0.753771 0.060524 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0610281545030524,
"density_atomic": 0.0859856372040002,
"volume": 255.8566839227485,
"volume_molar": 7.003658931680094,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -168.19598881000002,
"energy_per_atom": -7.645272218636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.24198881,
"band_gap": 0.2460999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.596000Z",
"spacegroup": 2
},
{
"id": "mp-939353",
"created_at": "2022-09-04T14:42:51.810676Z",
"structure_string": "Fe2 P2 O8 F2\n1.0\n5.360202 0.000000 0.000000\n-0.565641 5.325898 0.000000\n-2.234876 -2.774376 6.523405\nFe P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.907205 0.587494 0.761327 P\n0.092795 0.412506 0.238673 P\n0.046799 0.590763 0.109995 O\n0.538807 0.649485 0.099098 O\n0.865266 0.395523 0.396151 O\n0.937988 0.997288 0.347605 O\n0.461193 0.350515 0.900902 O\n0.134734 0.604477 0.603849 O\n0.062012 0.002712 0.652395 O\n0.953201 0.409237 0.890005 O\n0.631722 0.792262 0.263623 F\n0.368278 0.207738 0.736377 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-O-P",
"density": 3.0283509182071744,
"density_atomic": 0.07517608283036895,
"volume": 186.22944256872623,
"volume_molar": 8.010713691465753,
"formula_full": "Fe2 P2 O8 F2",
"formula_reduced": "FePO4F",
"formula_anonymous": "ABCD4",
"energy": -55.0270501,
"energy_per_atom": -3.9305035785714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.3030501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0424693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.462000Z",
"spacegroup": 2
},
{
"id": "mp-562327",
"created_at": "2022-09-04T14:42:50.962698Z",
"structure_string": "Co10 Te8 Cl8 O22\n1.0\n8.516997 0.000000 0.000000\n-1.304350 10.269065 0.000000\n-1.427558 -3.864704 9.571767\nCo Te Cl O\n10 8 8 22\ndirect\n0.394494 0.700995 0.999259 Co\n0.605506 0.299005 0.000741 Co\n0.636248 0.077890 0.185895 Co\n0.599463 0.451450 0.760359 Co\n0.363752 0.922110 0.814105 Co\n0.414741 0.119129 0.598809 Co\n0.400537 0.548550 0.239641 Co\n0.592049 0.656824 0.569679 Co\n0.585259 0.880871 0.401191 Co\n0.407951 0.343176 0.430321 Co\n0.776451 0.210155 0.542421 Te\n0.716635 0.003125 0.784459 Te\n0.214503 0.558462 0.670701 Te\n0.283365 0.996875 0.215541 Te\n0.740502 0.676642 0.120943 Te\n0.223549 0.789845 0.457579 Te\n0.785497 0.441538 0.329299 Te\n0.259498 0.323358 0.879057 Te\n0.819014 0.343495 0.874072 Cl\n0.802054 0.599691 0.709982 Cl\n0.816897 0.953290 0.069570 Cl\n0.197946 0.400309 0.290018 Cl\n0.182079 0.201815 0.513618 Cl\n0.180986 0.656505 0.125928 Cl\n0.183103 0.046710 0.930430 Cl\n0.817921 0.798185 0.486382 Cl\n0.156104 0.665854 0.551029 O\n0.444297 0.279995 0.796733 O\n0.419291 0.515280 0.617387 O\n0.402539 0.393086 0.055322 O\n0.366211 0.954379 0.380207 O\n0.597461 0.606914 0.944678 O\n0.728547 0.501738 0.147227 O\n0.555703 0.720005 0.203267 O\n0.299021 0.947610 0.628062 O\n0.573048 0.830273 0.723460 O\n0.271453 0.498262 0.852773 O\n0.699533 0.268054 0.176605 O\n0.300467 0.731946 0.823395 O\n0.633789 0.045621 0.619793 O\n0.700979 0.052390 0.371938 O\n0.423949 0.719644 0.430240 O\n0.843896 0.334146 0.448971 O\n0.580709 0.484720 0.382613 O\n0.426952 0.169727 0.276540 O\n0.432947 0.917974 0.103368 O\n0.567053 0.082026 0.896632 O\n0.576051 0.280356 0.569760 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Te",
"density": 4.454506411834842,
"density_atomic": 0.057336571724779774,
"volume": 837.1620164247685,
"volume_molar": 10.503140628823724,
"formula_full": "Co10 Te8 Cl8 O22",
"formula_reduced": "Co5Te4Cl4O11",
"formula_anonymous": "A4B4C5D11",
"energy": -287.26897447,
"energy_per_atom": -5.984770301458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.86297447000004,
"band_gap": 2.3952,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9999517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.482000Z",
"spacegroup": 2
},
{
"id": "mp-26579",
"created_at": "2022-09-04T14:42:46.776837Z",
"structure_string": "Li8 Cr8 P8 O32\n1.0\n5.924823 0.000000 0.000000\n0.000000 7.416742 0.000000\n0.000000 0.000000 14.180349\nLi Cr P O\n8 8 8 32\ndirect\n0.201546 0.184948 0.221100 Li\n0.798454 0.815052 0.778900 Li\n0.298454 0.815052 0.721100 Li\n0.798454 0.684948 0.278900 Li\n0.298454 0.684948 0.221100 Li\n0.701546 0.315052 0.778900 Li\n0.201546 0.315052 0.721100 Li\n0.701546 0.184948 0.278900 Li\n0.616774 0.840118 0.451977 Cr\n0.116774 0.840118 0.048023 Cr\n0.616774 0.659882 0.951977 Cr\n0.116774 0.659882 0.548023 Cr\n0.883226 0.340118 0.451977 Cr\n0.383226 0.340118 0.048023 Cr\n0.883226 0.159882 0.951977 Cr\n0.383226 0.159882 0.548023 Cr\n0.892816 0.042822 0.626840 P\n0.392816 0.042822 0.873160 P\n0.892816 0.457178 0.126840 P\n0.392816 0.457178 0.373160 P\n0.607184 0.542822 0.626840 P\n0.107184 0.542822 0.873160 P\n0.607184 0.957178 0.126840 P\n0.107184 0.957178 0.373160 P\n0.787059 0.421229 0.222569 O\n0.439495 0.802942 0.097753 O\n0.939495 0.802942 0.402247 O\n0.017206 0.858473 0.632862 O\n0.517207 0.858473 0.867138 O\n0.712941 0.921229 0.222569 O\n0.212941 0.921229 0.277431 O\n0.793644 0.963159 0.045920 O\n0.706356 0.036841 0.545920 O\n0.206356 0.036841 0.954080 O\n0.787059 0.078771 0.722569 O\n0.287059 0.078771 0.777431 O\n0.482793 0.141527 0.132862 O\n0.982793 0.141527 0.367138 O\n0.060505 0.197058 0.597753 O\n0.939495 0.697058 0.902247 O\n0.060505 0.302942 0.097753 O\n0.560505 0.302942 0.402247 O\n0.482793 0.358473 0.632862 O\n0.982793 0.358473 0.867138 O\n0.560505 0.197058 0.902247 O\n0.287059 0.421229 0.277431 O\n0.706356 0.463159 0.045920 O\n0.206356 0.463159 0.454080 O\n0.793644 0.536841 0.545920 O\n0.293644 0.536841 0.954080 O\n0.712941 0.578771 0.722569 O\n0.212941 0.578771 0.777431 O\n0.017206 0.641527 0.132862 O\n0.517207 0.641527 0.367138 O\n0.439495 0.697058 0.597753 O\n0.293644 0.963159 0.454080 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2811501947352397,
"density_atomic": 0.08986954748438619,
"volume": 623.1254253252956,
"volume_molar": 6.700980397221071,
"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -436.56496734,
"energy_per_atom": -7.795802988214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.58896734,
"band_gap": 2.6392999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0018704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.287000Z",
"spacegroup": 61
},
{
"id": "mp-727932",
"created_at": "2022-09-04T14:42:42.487777Z",
"structure_string": "Be4 Al4 Si4 O20\n1.0\n14.557234 0.000000 0.000000\n0.000000 4.618782 0.000000\n0.000000 0.767242 4.769028\nBe Al Si O\n4 4 4 20\ndirect\n0.199994 0.545048 0.679267 Be\n0.699994 0.454952 0.820733 Be\n0.800006 0.454952 0.320733 Be\n0.300006 0.545048 0.179267 Be\n0.054840 0.042081 0.748859 Al\n0.554840 0.957919 0.751141 Al\n0.945160 0.957919 0.251141 Al\n0.445160 0.042081 0.248859 Al\n0.398279 0.462029 0.679864 Si\n0.898279 0.537971 0.820136 Si\n0.601721 0.537971 0.320136 Si\n0.101721 0.462029 0.179864 Si\n0.464914 0.234179 0.884864 O\n0.964914 0.765821 0.615136 O\n0.535086 0.765821 0.115136 O\n0.035086 0.234179 0.384864 O\n0.127061 0.336335 0.886180 O\n0.627061 0.663665 0.613820 O\n0.872939 0.663665 0.113820 O\n0.372939 0.336335 0.386180 O\n0.300450 0.502469 0.844684 O\n0.800450 0.497531 0.655316 O\n0.699550 0.497531 0.155316 O\n0.199550 0.502469 0.344684 O\n0.449619 0.782474 0.597624 O\n0.949619 0.217526 0.902376 O\n0.550381 0.217526 0.402376 O\n0.050381 0.782474 0.097624 O\n0.164506 0.877700 0.652556 O\n0.664506 0.122300 0.847444 O\n0.835494 0.122300 0.347444 O\n0.335494 0.877700 0.152556 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-O-Si",
"density": 2.984456109095485,
"density_atomic": 0.09979614796878393,
"volume": 320.6536589970341,
"volume_molar": 6.0344420927786855,
"formula_full": "Be4 Al4 Si4 O20",
"formula_reduced": "BeAlSiO5",
"formula_anonymous": "ABCD5",
"energy": -245.02195552,
"energy_per_atom": -7.65693611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.28195552,
"band_gap": 0.4247999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0117771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.880000Z",
"spacegroup": 14
},
{
"id": "mp-861128",
"created_at": "2022-09-04T14:42:50.475978Z",
"structure_string": "Li6 Mn5 Co1 O12\n1.0\n5.123058 0.000000 0.000000\n-2.205124 -4.636503 0.000000\n-1.098767 0.515714 -10.262413\nLi Mn Co O\n6 5 1 12\ndirect\n0.689846 0.991992 0.215554 Li\n0.029406 0.670198 0.220266 Li\n0.653090 0.683753 0.785116 Li\n0.310154 0.008008 0.784446 Li\n0.346910 0.316247 0.214884 Li\n0.970594 0.329802 0.779734 Li\n0.669049 0.333011 0.000449 Mn\n0.831128 0.669009 0.500411 Mn\n0.500000 0.000000 0.500000 Mn\n0.330951 0.666989 0.999551 Mn\n0.168872 0.330991 0.499589 Mn\n0.000000 0.000000 0.000000 Co\n0.774947 0.960096 0.396562 O\n0.983346 0.308009 0.116503 O\n0.849829 0.335133 0.593503 O\n0.677244 0.034363 0.885912 O\n0.322756 0.965637 0.114088 O\n0.444848 0.289111 0.396329 O\n0.645208 0.628094 0.115192 O\n0.354792 0.371906 0.884808 O\n0.555152 0.710889 0.603671 O\n0.225053 0.039904 0.603438 O\n0.150171 0.664867 0.406497 O\n0.016654 0.691991 0.883497 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8642360829947267,
"density_atomic": 0.09845594284649763,
"volume": 243.7638532131913,
"volume_molar": 6.116584317707569,
"formula_full": "Li6 Mn5 Co1 O12",
"formula_reduced": "Li6Mn5CoO12",
"formula_anonymous": "AB5C6D12",
"energy": -172.76752663000002,
"energy_per_atom": -7.1986469429166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.54552663,
"band_gap": 0.7201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0300515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.157000Z",
"spacegroup": 2
},
{
"id": "mp-1205582",
"created_at": "2022-09-04T14:42:48.700286Z",
"structure_string": "Sr2 Cr1 Os1 O6\n1.0\n-3.961291 0.000002 -3.961300\n3.961287 -3.961303 0.000006\n-3.961288 -3.961303 -0.000001\nSr Cr Os O\n2 1 1 6\ndirect\n0.500000 0.750000 0.750000 Sr\n0.500000 0.250000 0.250000 Sr\n0.000002 0.000002 0.000000 Cr\n0.000000 0.500000 0.500000 Os\n0.000000 0.251266 0.748734 O\n0.000000 0.748734 0.251266 O\n0.000000 0.748734 0.748734 O\n0.000000 0.251266 0.251266 O\n0.497467 0.748733 0.251267 O\n0.502532 0.251267 0.748733 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Os",
"O"
],
"chemical_system": "Cr-O-Os-Sr",
"density": 6.8582933333863485,
"density_atomic": 0.08043743767323835,
"volume": 124.32022064928373,
"volume_molar": 7.486738680642452,
"formula_full": "Sr2 Cr1 Os1 O6",
"formula_reduced": "Sr2CrOsO6",
"formula_anonymous": "ABC2D6",
"energy": -78.80125525,
"energy_per_atom": -7.8801255249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.68025525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0089378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.685000Z",
"spacegroup": 225
},
{
"id": "mp-754637",
"created_at": "2022-09-04T14:42:46.522216Z",
"structure_string": "Na2 Cu2 P4 O14\n1.0\n2.521671 8.432561 0.000000\n-2.521671 8.432561 0.000000\n0.000000 3.400978 7.998043\nNa Cu P O\n2 2 4 14\ndirect\n0.150195 0.446245 0.571844 Na\n0.446245 0.150195 0.071844 Na\n0.500544 0.503455 0.998758 Cu\n0.503455 0.500544 0.498758 Cu\n0.241475 0.940024 0.687494 P\n0.054454 0.768556 0.810339 P\n0.940024 0.241475 0.187494 P\n0.768556 0.054454 0.310339 P\n0.381678 0.795435 0.848714 O\n0.257805 0.571569 0.945749 O\n0.136871 0.196114 0.625219 O\n0.974945 0.026861 0.748543 O\n0.801704 0.867600 0.875477 O\n0.432508 0.743611 0.550865 O\n0.209913 0.616760 0.652330 O\n0.795435 0.381678 0.348714 O\n0.571569 0.257805 0.445749 O\n0.196114 0.136871 0.125219 O\n0.026861 0.974945 0.248543 O\n0.867600 0.801704 0.375477 O\n0.743611 0.432508 0.050865 O\n0.616760 0.209913 0.152330 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 2.5432574113386908,
"density_atomic": 0.06467866317281128,
"volume": 340.1430846092078,
"volume_molar": 9.310861518441994,
"formula_full": "Na2 Cu2 P4 O14",
"formula_reduced": "NaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -150.54830669999998,
"energy_per_atom": -6.84310485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.9303067,
"band_gap": 0.9349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.369000Z",
"spacegroup": 9
},
{
"id": "mp-1181168",
"created_at": "2022-09-04T14:42:42.681507Z",
"structure_string": "K8 P8 H16 O32\n1.0\n7.304337 0.000000 -0.253520\n0.000000 14.956282 0.000000\n0.040885 0.000000 7.530666\nK P H O\n8 8 16 32\ndirect\n0.342929 0.710389 0.282308 K\n0.657071 0.210389 0.717692 K\n0.213829 0.903465 0.630198 K\n0.786171 0.403465 0.369802 K\n0.361213 0.199334 0.226292 K\n0.638787 0.699334 0.773708 K\n0.069598 0.434616 0.850732 K\n0.930402 0.934616 0.149268 K\n0.132133 0.687086 0.773236 P\n0.867867 0.187086 0.226764 P\n0.407553 0.945655 0.146245 P\n0.592447 0.445655 0.853755 P\n0.172684 0.175802 0.734971 P\n0.827316 0.675802 0.265029 P\n0.282673 0.437707 0.366803 P\n0.717327 0.937707 0.633197 P\n0.332928 0.591663 0.887202 H\n0.667072 0.091663 0.112798 H\n0.983919 0.608858 0.559403 H\n0.016081 0.108858 0.440597 H\n0.555332 0.878736 0.927784 H\n0.444668 0.378736 0.072216 H\n0.297628 0.044300 0.939608 H\n0.702372 0.544300 0.060392 H\n0.021554 0.246554 0.958566 H\n0.978446 0.746554 0.041434 H\n0.234119 0.295548 0.563616 H\n0.765881 0.795548 0.436384 H\n0.418227 0.520890 0.578513 H\n0.581773 0.020890 0.421487 H\n0.068526 0.531621 0.268070 H\n0.931474 0.031621 0.731930 H\n0.244991 0.638452 0.932596 O\n0.755009 0.138452 0.067404 O\n0.004206 0.608393 0.695362 O\n0.995794 0.108393 0.304638 O\n0.256014 0.723550 0.634678 O\n0.743986 0.223550 0.365322 O\n0.010322 0.755797 0.864332 O\n0.989678 0.255797 0.135668 O\n0.533783 0.870431 0.062308 O\n0.466217 0.370431 0.937692 O\n0.278492 0.979597 0.984451 O\n0.721508 0.479597 0.015549 O\n0.528349 0.024523 0.212299 O\n0.471651 0.524523 0.787701 O\n0.292752 0.902416 0.284831 O\n0.707248 0.402416 0.715169 O\n0.039139 0.246941 0.815732 O\n0.960861 0.746941 0.184268 O\n0.277917 0.230194 0.587113 O\n0.722083 0.730194 0.412887 O\n0.061296 0.101055 0.641076 O\n0.938704 0.601055 0.358924 O\n0.310954 0.140342 0.872963 O\n0.689046 0.640342 0.127037 O\n0.388763 0.523015 0.445395 O\n0.611237 0.023015 0.554605 O\n0.145947 0.480440 0.220524 O\n0.854053 0.980440 0.779476 O\n0.411986 0.377418 0.267163 O\n0.588014 0.877418 0.732837 O\n0.178415 0.391062 0.513160 O\n0.821585 0.891062 0.486840 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.197006843673711,
"density_atomic": 0.07777863407625561,
"volume": 822.8480836684945,
"volume_molar": 7.742667162418642,
"formula_full": "K8 P8 H16 O32",
"formula_reduced": "KP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -404.90440224,
"energy_per_atom": -6.326631285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.92040224,
"band_gap": 5.2889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.653000Z",
"spacegroup": 4
},
{
"id": "mp-777591",
"created_at": "2022-09-04T14:42:42.504503Z",
"structure_string": "Li4 Ti5 Fe3 O16\n1.0\n2.969712 5.196100 0.000000\n-2.969712 5.196100 0.000000\n0.000000 0.014060 9.628862\nLi Ti Fe O\n4 5 3 16\ndirect\n0.661592 0.661592 0.102517 Li\n0.999149 0.999149 0.007017 Li\n0.002821 0.002821 0.506763 Li\n0.332359 0.332359 0.601340 Li\n0.176196 0.176196 0.270661 Ti\n0.348728 0.840007 0.779362 Ti\n0.666610 0.666610 0.500167 Ti\n0.840007 0.348728 0.779362 Ti\n0.346787 0.346787 0.002451 Ti\n0.829158 0.829158 0.789083 Fe\n0.171947 0.659850 0.289863 Fe\n0.659850 0.171947 0.289863 Fe\n0.340011 0.826909 0.405244 O\n0.518535 0.518535 0.664266 O\n0.653535 0.653535 0.896711 O\n0.008045 0.008045 0.695189 O\n0.002843 0.002843 0.195945 O\n0.826909 0.340011 0.405244 O\n0.504363 0.957929 0.653618 O\n0.957929 0.504363 0.653618 O\n0.169187 0.169187 0.900848 O\n0.831388 0.831388 0.409235 O\n0.032720 0.475725 0.160895 O\n0.475725 0.032720 0.160895 O\n0.324891 0.324891 0.395938 O\n0.180245 0.662007 0.909428 O\n0.475562 0.475562 0.157243 O\n0.662007 0.180245 0.909428 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.859172780244114,
"density_atomic": 0.09422393529956608,
"volume": 297.1644085017212,
"volume_molar": 6.3913067744982355,
"formula_full": "Li4 Ti5 Fe3 O16",
"formula_reduced": "Li4Ti5Fe3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -229.777502,
"energy_per_atom": -8.206339357142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.017502,
"band_gap": 0.8104999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0017855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.735000Z",
"spacegroup": 8
},
{
"id": "mp-1204421",
"created_at": "2022-09-04T14:42:48.687470Z",
"structure_string": "Na8 Cr4 H12 O22\n1.0\n-3.439815 -4.364847 0.000000\n-3.439815 4.364847 0.000000\n3.439815 0.000000 -17.868759\nNa Cr H O\n8 4 12 22\ndirect\n0.564075 0.237691 0.189544 Na\n0.048147 0.374531 0.810456 Na\n0.624531 0.798147 0.310456 Na\n0.487691 0.314075 0.689544 Na\n0.900847 0.313951 0.007180 Na\n0.306771 0.893667 0.992820 Na\n0.143667 0.056771 0.492820 Na\n0.563951 0.650847 0.507180 Na\n0.864125 0.840415 0.122710 Cr\n0.717705 0.741415 0.877290 Cr\n0.991415 0.467705 0.377290 Cr\n0.090415 0.614125 0.622710 Cr\n0.159242 0.491980 0.230316 H\n0.261664 0.928925 0.769684 H\n0.178925 0.011664 0.269684 H\n0.741980 0.909242 0.730316 H\n0.277926 0.635079 0.169218 H\n0.465861 0.108709 0.830782 H\n0.358709 0.215861 0.330782 H\n0.885079 0.027926 0.669218 H\n0.467107 0.419070 0.042636 H\n0.376434 0.424470 0.957364 H\n0.674470 0.126434 0.457364 H\n0.669070 0.217107 0.542636 H\n0.732971 0.531068 0.104183 O\n0.426886 0.628789 0.895817 O\n0.878789 0.176886 0.395817 O\n0.781068 0.482971 0.604183 O\n0.711795 0.984980 0.065121 O\n0.919859 0.646674 0.934879 O\n0.896674 0.669859 0.434879 O\n0.234980 0.461795 0.565121 O\n0.842167 0.948189 0.209884 O\n0.738305 0.632282 0.790116 O\n0.882282 0.488305 0.290116 O\n0.198189 0.592167 0.709884 O\n0.166434 0.893588 0.112393 O\n0.781195 0.054041 0.887607 O\n0.304041 0.531195 0.387607 O\n0.143588 0.916434 0.612393 O\n0.312391 0.529507 0.206923 O\n0.322584 0.105467 0.793077 O\n0.355467 0.072584 0.293077 O\n0.779507 0.062391 0.706923 O\n0.332309 0.332309 0.000000 O\n0.582309 0.082309 0.500000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Na-O",
"density": 2.3395566606065255,
"density_atomic": 0.08572931103014314,
"volume": 536.5726079826538,
"volume_molar": 7.024599507025741,
"formula_full": "Na8 Cr4 H12 O22",
"formula_reduced": "Na4Cr2H6O11",
"formula_anonymous": "A2B4C6D11",
"energy": -277.03765891,
"energy_per_atom": -6.0225578023913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.92765891,
"band_gap": 3.0836,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.444000Z",
"spacegroup": 43
},
{
"id": "mp-1200635",
"created_at": "2022-09-04T14:42:50.484335Z",
"structure_string": "Pb12 C6 S3 O36\n1.0\n4.589325 -7.948943 0.000000\n4.589325 7.948943 0.000000\n0.000000 0.000000 11.843918\nPb C S O\n12 6 3 36\ndirect\n0.681449 0.014091 0.979508 Pb\n0.985909 0.667358 0.979508 Pb\n0.332642 0.318551 0.979508 Pb\n0.336977 0.986307 0.194656 Pb\n0.013693 0.350670 0.194656 Pb\n0.649330 0.663023 0.194656 Pb\n0.729146 0.049646 0.423635 Pb\n0.950354 0.679501 0.423635 Pb\n0.320499 0.270854 0.423635 Pb\n0.050829 0.386210 0.752227 Pb\n0.613790 0.664619 0.752227 Pb\n0.335381 0.949171 0.752227 Pb\n0.000000 0.000000 0.928398 C\n0.666667 0.333333 0.931040 C\n0.333333 0.666667 0.954009 C\n0.666667 0.333333 0.232847 C\n0.000000 0.000000 0.233030 C\n0.333333 0.666667 0.245475 C\n0.333333 0.666667 0.574561 S\n0.666667 0.333333 0.588132 S\n0.000000 0.000000 0.591062 S\n0.603948 0.941115 0.796119 O\n0.058885 0.662833 0.796119 O\n0.337167 0.396052 0.796119 O\n0.291486 0.002181 0.381895 O\n0.997819 0.289305 0.381895 O\n0.710695 0.708514 0.381895 O\n0.992747 0.137717 0.930227 O\n0.862283 0.855030 0.930227 O\n0.144970 0.007253 0.930227 O\n0.803402 0.323016 0.932671 O\n0.676984 0.480386 0.932671 O\n0.519614 0.196598 0.932671 O\n0.188307 0.528092 0.955215 O\n0.471908 0.660215 0.955215 O\n0.339785 0.811693 0.955215 O\n0.655902 0.186245 0.230999 O\n0.813755 0.469657 0.230999 O\n0.530343 0.344098 0.230999 O\n0.143998 0.138871 0.231410 O\n0.861129 0.005127 0.231410 O\n0.994873 0.856002 0.231410 O\n0.188327 0.659787 0.243293 O\n0.340213 0.528540 0.243293 O\n0.471460 0.811673 0.243293 O\n0.333333 0.666667 0.705118 O\n0.442920 0.598790 0.539620 O\n0.401210 0.844131 0.539620 O\n0.155869 0.557080 0.539620 O\n0.666667 0.333333 0.460564 O\n0.756688 0.244392 0.627736 O\n0.755608 0.512296 0.627736 O\n0.487704 0.243312 0.627736 O\n0.000000 0.000000 0.462187 O\n0.057302 0.881932 0.627708 O\n0.118068 0.175370 0.627708 O\n0.824630 0.942698 0.627708 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Pb",
"C",
"S",
"O"
],
"chemical_system": "C-O-Pb-S",
"density": 6.208029277484014,
"density_atomic": 0.06596161362560078,
"volume": 864.138956992971,
"volume_molar": 9.129765675809224,
"formula_full": "Pb12 C6 S3 O36",
"formula_reduced": "Pb4C2SO12",
"formula_anonymous": "AB2C4D12",
"energy": -381.63056847,
"energy_per_atom": -6.695273131052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.89856847,
"band_gap": 0.1475999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.983000Z",
"spacegroup": 143
}
]
}