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_gap_direct&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12160",
"results": [
{
"id": "mp-769262",
"created_at": "2022-09-04T14:44:23.757353Z",
"structure_string": "K40 Y8 O32\n1.0\n6.974836 0.000000 0.000000\n0.000000 12.123470 0.000000\n0.000000 0.000000 21.242040\nK Y O\n40 8 32\ndirect\n0.900369 0.928813 0.435624 K\n0.599631 0.928813 0.935624 K\n0.392312 0.914769 0.749232 K\n0.107688 0.914769 0.249232 K\n0.095006 0.833821 0.002588 K\n0.404994 0.833821 0.502588 K\n0.608016 0.824562 0.326161 K\n0.891984 0.824562 0.826161 K\n0.415952 0.804188 0.137557 K\n0.084048 0.804188 0.637557 K\n0.915952 0.695812 0.137557 K\n0.584048 0.695812 0.637557 K\n0.108016 0.675438 0.326161 K\n0.391984 0.675438 0.826161 K\n0.595006 0.666179 0.002588 K\n0.904994 0.666179 0.502588 K\n0.607688 0.585231 0.249232 K\n0.892312 0.585231 0.749232 K\n0.099631 0.571187 0.935624 K\n0.400369 0.571187 0.435624 K\n0.900369 0.428813 0.064376 K\n0.599631 0.428813 0.564376 K\n0.107688 0.414769 0.250768 K\n0.392312 0.414769 0.750768 K\n0.404994 0.333821 0.997412 K\n0.095006 0.333821 0.497412 K\n0.891984 0.324562 0.673839 K\n0.608016 0.324562 0.173839 K\n0.415952 0.304188 0.362443 K\n0.084048 0.304188 0.862443 K\n0.915952 0.195812 0.362443 K\n0.584048 0.195812 0.862443 K\n0.391984 0.175438 0.673839 K\n0.108016 0.175438 0.173839 K\n0.595006 0.166179 0.497412 K\n0.904994 0.166179 0.997412 K\n0.607688 0.085231 0.250768 K\n0.892312 0.085231 0.750768 K\n0.099631 0.071187 0.564376 K\n0.400369 0.071187 0.064376 K\n0.823132 0.962593 0.122837 Y\n0.676868 0.962593 0.622837 Y\n0.323132 0.537407 0.122837 Y\n0.176868 0.537407 0.622837 Y\n0.676868 0.462593 0.877163 Y\n0.823132 0.462593 0.377163 Y\n0.323132 0.037407 0.377163 Y\n0.176868 0.037407 0.877163 Y\n0.131708 0.952920 0.120013 O\n0.368292 0.952920 0.620013 O\n0.765567 0.880957 0.709181 O\n0.734433 0.880957 0.209181 O\n0.701415 0.866018 0.047033 O\n0.798585 0.866018 0.547033 O\n0.238356 0.865002 0.375618 O\n0.261644 0.865002 0.875618 O\n0.761644 0.634998 0.875618 O\n0.738356 0.634998 0.375618 O\n0.201415 0.633982 0.047033 O\n0.298585 0.633982 0.547033 O\n0.234433 0.619043 0.209181 O\n0.265567 0.619043 0.709181 O\n0.631708 0.547080 0.120013 O\n0.868292 0.547080 0.620013 O\n0.368292 0.452920 0.879987 O\n0.131708 0.452920 0.379987 O\n0.734433 0.380957 0.290819 O\n0.765567 0.380957 0.790819 O\n0.798585 0.366018 0.952967 O\n0.701415 0.366018 0.452967 O\n0.261644 0.365002 0.624382 O\n0.238356 0.365002 0.124382 O\n0.761644 0.134998 0.624382 O\n0.738356 0.134998 0.124382 O\n0.201415 0.133982 0.452967 O\n0.298585 0.133982 0.952967 O\n0.234433 0.119043 0.290819 O\n0.265567 0.119043 0.790819 O\n0.631708 0.047080 0.379987 O\n0.868292 0.047080 0.879987 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"Y",
"O"
],
"chemical_system": "K-O-Y",
"density": 2.5766401560366057,
"density_atomic": 0.044538216506534056,
"volume": 1796.2102274181425,
"volume_molar": 13.52128853007958,
"formula_full": "K40 Y8 O32",
"formula_reduced": "K5YO4",
"formula_anonymous": "AB4C5",
"energy": -412.55698204,
"energy_per_atom": -5.1569622755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.57298204,
"band_gap": 2.2966,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0372382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.310000Z",
"spacegroup": 61
},
{
"id": "mp-1201143",
"created_at": "2022-09-04T14:44:12.903613Z",
"structure_string": "As4 Cl4 O4 F32\n1.0\n5.375914 0.000000 0.000000\n0.000000 8.294725 0.000000\n0.000000 0.000000 15.038974\nAs Cl O F\n4 4 4 32\ndirect\n0.388183 0.941972 0.402068 As\n0.611817 0.441972 0.597932 As\n0.888183 0.441972 0.097932 As\n0.111817 0.941972 0.902068 As\n0.125748 0.488136 0.386800 Cl\n0.874252 0.988136 0.613200 Cl\n0.625748 0.988136 0.113200 Cl\n0.374252 0.488136 0.886800 Cl\n0.337919 0.472337 0.334193 O\n0.662081 0.972337 0.665807 O\n0.837919 0.972337 0.165807 O\n0.162081 0.472337 0.834193 O\n0.122875 0.978107 0.336768 F\n0.877125 0.478107 0.663232 F\n0.622875 0.478107 0.163232 F\n0.377125 0.978107 0.836768 F\n0.529249 0.833362 0.315158 F\n0.470751 0.333362 0.684842 F\n0.029249 0.333362 0.184842 F\n0.970751 0.833362 0.815158 F\n0.526011 0.122698 0.366887 F\n0.473989 0.622698 0.633113 F\n0.026011 0.622698 0.133113 F\n0.973989 0.122698 0.866887 F\n0.248561 0.756264 0.441311 F\n0.751439 0.256264 0.558689 F\n0.748561 0.256264 0.058689 F\n0.251439 0.756264 0.941311 F\n0.247337 0.040590 0.494126 F\n0.752663 0.540590 0.505874 F\n0.747337 0.540590 0.005874 F\n0.252663 0.040590 0.994126 F\n0.654132 0.900033 0.471179 F\n0.345868 0.400033 0.528821 F\n0.154132 0.400033 0.028821 F\n0.845868 0.900033 0.971179 F\n0.915688 0.581031 0.327465 F\n0.084312 0.081031 0.672535 F\n0.415688 0.081031 0.172535 F\n0.584312 0.581031 0.827465 F\n0.980723 0.315440 0.380472 F\n0.019277 0.815440 0.619528 F\n0.480723 0.815440 0.119528 F\n0.519277 0.315440 0.880472 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"As",
"Cl",
"O",
"F"
],
"chemical_system": "As-Cl-F-O",
"density": 2.7570542742143185,
"density_atomic": 0.06561152970012515,
"volume": 670.6138418217076,
"volume_molar": 9.178479434215223,
"formula_full": "As4 Cl4 O4 F32",
"formula_reduced": "AsClOF8",
"formula_anonymous": "ABCD8",
"energy": -185.07252338,
"energy_per_atom": -4.206193713181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.54052338,
"band_gap": 2.8596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.831000Z",
"spacegroup": 33
},
{
"id": "mp-850999",
"created_at": "2022-09-04T14:44:21.223846Z",
"structure_string": "Na4 Cr16 O48\n1.0\n-4.391647 4.391647 14.811659\n4.391647 -4.391647 14.811659\n4.391647 4.391647 -14.811659\nNa Cr O\n4 16 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.037360 0.816778 0.506721 Cr\n0.280639 0.287360 0.720582 Cr\n0.969361 0.189943 0.506721 Cr\n0.537360 0.030639 0.220582 Cr\n0.439943 0.719361 0.006721 Cr\n0.810057 0.316778 0.779418 Cr\n0.683222 0.462640 0.493279 Cr\n0.566778 0.560057 0.279418 Cr\n0.183222 0.689943 0.220582 Cr\n0.066778 0.787360 0.006721 Cr\n0.939943 0.933222 0.720582 Cr\n0.310057 0.530639 0.493279 Cr\n0.212640 0.219361 0.279418 Cr\n0.780639 0.060057 0.993279 Cr\n0.469361 0.962640 0.779418 Cr\n0.712640 0.433222 0.993279 Cr\n0.869221 0.016453 0.269636 O\n0.643930 0.956880 0.176160 O\n0.945447 0.875000 0.570447 O\n0.143930 0.967770 0.687050 O\n0.369221 0.099586 0.852768 O\n0.125000 0.195447 0.570447 O\n0.043120 0.219280 0.687050 O\n0.206880 0.393930 0.676160 O\n0.400414 0.130779 0.147232 O\n0.849586 0.496818 0.230364 O\n0.838865 0.338865 0.500000 O\n0.588865 0.588865 0.000000 O\n0.411135 0.411135 0.000000 O\n0.661134 0.161134 0.500000 O\n0.266453 0.619221 0.769636 O\n0.983547 0.253182 0.852768 O\n0.717770 0.530720 0.323840 O\n0.532230 0.356070 0.312950 O\n0.625000 0.554553 0.429553 O\n0.246818 0.516453 0.147232 O\n0.003182 0.650414 0.769636 O\n0.280720 0.456880 0.312950 O\n0.969280 0.782230 0.676160 O\n0.304553 0.375000 0.429553 O\n0.445447 0.875000 0.070447 O\n0.780720 0.467770 0.823840 O\n0.469280 0.793120 0.187050 O\n0.746818 0.599586 0.730364 O\n0.503182 0.733547 0.352768 O\n0.125000 0.695447 0.070447 O\n0.217770 0.893930 0.187050 O\n0.032230 0.719280 0.176160 O\n0.766453 0.996818 0.647232 O\n0.483547 0.630779 0.730364 O\n0.088865 0.088865 0.000000 O\n0.911134 0.911134 0.000000 O\n0.161135 0.661135 0.500000 O\n0.338865 0.838865 0.500000 O\n0.900414 0.753182 0.269636 O\n0.349586 0.119221 0.352768 O\n0.543120 0.856070 0.823840 O\n0.706880 0.030720 0.812950 O\n0.625000 0.054553 0.929553 O\n0.380779 0.150414 0.647232 O\n0.606070 0.282230 0.812950 O\n0.804553 0.375000 0.929553 O\n0.106070 0.293120 0.323840 O\n0.880779 0.233547 0.230364 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.458651629793629,
"density_atomic": 0.05951005720862984,
"volume": 1142.663999827898,
"volume_molar": 10.119534482865026,
"formula_full": "Na4 Cr16 O48",
"formula_reduced": "NaCr4O12",
"formula_anonymous": "AB4C12",
"energy": -508.01064157,
"energy_per_atom": -7.470744728970589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.05064157,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9878441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.208000Z",
"spacegroup": 142
},
{
"id": "mp-989531",
"created_at": "2022-09-04T14:44:13.070542Z",
"structure_string": "Cs2 K1 Ga1 F6\n1.0\n0.000000 4.578620 4.578620\n4.578620 0.000000 4.578620\n4.578620 4.578620 0.000000\nCs K Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.211891 0.788109 0.788109 F\n0.211891 0.788109 0.211891 F\n0.788109 0.211891 0.788109 F\n0.788109 0.788109 0.211891 F\n0.211891 0.211891 0.788109 F\n0.788109 0.211891 0.211891 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ga",
"F"
],
"chemical_system": "Cs-F-Ga-K",
"density": 4.226577819088365,
"density_atomic": 0.05209142059810026,
"volume": 191.97019173565585,
"volume_molar": 11.560715163563085,
"formula_full": "Cs2 K1 Ga1 F6",
"formula_reduced": "Cs2KGaF6",
"formula_anonymous": "ABC2D6",
"energy": -48.1893942,
"energy_per_atom": -4.81893942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.4173942,
"band_gap": 6.0476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.438000Z",
"spacegroup": 225
},
{
"id": "mp-1035053",
"created_at": "2022-09-04T14:44:21.016281Z",
"structure_string": "Mg14 Co1 B1 O16\n1.0\n8.419242 0.000000 0.000000\n0.000000 8.419242 0.000000\n0.000000 0.000000 4.265025\nMg Co B O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.245100 0.500000 Mg\n0.000000 0.754900 0.500000 Mg\n0.500000 0.258039 0.500000 Mg\n0.500000 0.741961 0.500000 Mg\n0.245100 0.000000 0.500000 Mg\n0.258039 0.500000 0.500000 Mg\n0.754900 0.000000 0.500000 Mg\n0.741961 0.500000 0.500000 Mg\n0.248208 0.248208 0.000000 Mg\n0.248208 0.751792 0.000000 Mg\n0.751792 0.248208 0.000000 Mg\n0.751792 0.751792 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 B\n0.268565 0.000000 0.000000 O\n0.292825 0.500000 0.000000 O\n0.731435 0.000000 0.000000 O\n0.707175 0.500000 0.000000 O\n0.251019 0.251019 0.500000 O\n0.251019 0.748981 0.500000 O\n0.748981 0.251019 0.500000 O\n0.748981 0.748981 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.268565 0.000000 O\n0.000000 0.731435 0.000000 O\n0.500000 0.292825 0.000000 O\n0.500000 0.707175 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Mg-O",
"density": 3.658126806863756,
"density_atomic": 0.10584794025441048,
"volume": 302.32047901061185,
"volume_molar": 5.689426497601656,
"formula_full": "Mg14 Co1 B1 O16",
"formula_reduced": "Mg14CoBO16",
"formula_anonymous": "ABC14D16",
"energy": -202.57338364,
"energy_per_atom": -6.33041823875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.94338364,
"band_gap": 1.8624,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.907000Z",
"spacegroup": 123
},
{
"id": "mp-1033328",
"created_at": "2022-09-04T14:44:13.553621Z",
"structure_string": "Mg6 Cr1 C1 O8\n1.0\n8.970514 0.000000 0.000000\n0.000000 4.175378 0.000000\n0.000000 0.000000 4.175378\nMg Cr C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260050 0.000000 0.500000 Mg\n0.739950 0.000000 0.500000 Mg\n0.260050 0.500000 0.000000 Mg\n0.739950 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 C\n0.221447 0.000000 0.000000 O\n0.778553 0.000000 0.000000 O\n0.253116 0.500000 0.500000 O\n0.746884 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-Mg-O",
"density": 3.587079121893623,
"density_atomic": 0.10230834448727533,
"volume": 156.38998050633114,
"volume_molar": 5.886265475392388,
"formula_full": "Mg6 Cr1 C1 O8",
"formula_reduced": "Mg6CrCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.51332233,
"energy_per_atom": -6.532082645625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.01832233,
"band_gap": 2.3989000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.123000Z",
"spacegroup": 123
},
{
"id": "mp-5492",
"created_at": "2022-09-04T14:44:23.486465Z",
"structure_string": "Sr6 Al12 O24\n1.0\n4.500511 -7.795113 0.000000\n4.500511 7.795113 0.000000\n0.000000 0.000000 8.501467\nSr Al O\n6 12 24\ndirect\n0.666667 0.333333 0.286855 Sr\n0.333333 0.666667 0.786855 Sr\n0.666667 0.333333 0.745103 Sr\n0.333333 0.666667 0.245103 Sr\n0.000000 0.000000 0.752796 Sr\n0.000000 0.000000 0.252796 Sr\n0.677624 0.661525 0.446447 Al\n0.016099 0.677624 0.946447 Al\n0.661525 0.983901 0.946447 Al\n0.338475 0.016099 0.446447 Al\n0.983901 0.322376 0.446447 Al\n0.322376 0.338475 0.946447 Al\n0.682515 0.661882 0.054724 Al\n0.020633 0.682515 0.554724 Al\n0.661882 0.979367 0.554724 Al\n0.338118 0.020633 0.054724 Al\n0.979367 0.317485 0.054724 Al\n0.317485 0.338118 0.554724 Al\n0.543017 0.450002 0.520150 O\n0.093014 0.543017 0.020150 O\n0.450002 0.906986 0.020150 O\n0.549998 0.093014 0.520150 O\n0.906986 0.456983 0.520150 O\n0.456983 0.549998 0.020150 O\n0.207678 0.790472 0.437485 O\n0.417206 0.207678 0.937485 O\n0.790472 0.582794 0.937485 O\n0.209528 0.417206 0.437485 O\n0.582794 0.792322 0.437485 O\n0.792322 0.209528 0.937485 O\n0.886890 0.119210 0.538296 O\n0.767680 0.886890 0.038296 O\n0.119210 0.232320 0.038296 O\n0.880790 0.767680 0.538296 O\n0.232320 0.113110 0.538296 O\n0.113110 0.880790 0.038296 O\n0.274671 0.369523 0.750980 O\n0.905148 0.274671 0.250980 O\n0.369523 0.094852 0.250980 O\n0.630477 0.905148 0.750980 O\n0.094852 0.725329 0.750980 O\n0.725329 0.630477 0.250980 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.4337963005890053,
"density_atomic": 0.07041110802081885,
"volume": 596.4967912105803,
"volume_molar": 8.552827713234397,
"formula_full": "Sr6 Al12 O24",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -318.87342937,
"energy_per_atom": -7.592224508809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.38542937,
"band_gap": 4.574199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.558000Z",
"spacegroup": 173
},
{
"id": "mp-758991",
"created_at": "2022-09-04T14:44:22.404461Z",
"structure_string": "Li8 Fe8 Si8 O32\n1.0\n5.216368 0.000000 0.000000\n0.000000 7.914482 0.000000\n0.000000 0.000000 18.911257\nLi Fe Si O\n8 8 8 32\ndirect\n0.451199 0.450038 0.544133 Li\n0.451199 0.950038 0.955867 Li\n0.297593 0.914145 0.769918 Li\n0.297593 0.414145 0.730082 Li\n0.951199 0.049962 0.044133 Li\n0.951199 0.549962 0.455867 Li\n0.797593 0.085855 0.230082 Li\n0.797593 0.585855 0.269918 Li\n0.293387 0.522918 0.070189 Fe\n0.293387 0.022918 0.429811 Fe\n0.246645 0.344759 0.333524 Fe\n0.246645 0.844759 0.166476 Fe\n0.793387 0.977082 0.570189 Fe\n0.793387 0.477082 0.929811 Fe\n0.746645 0.155241 0.833524 Fe\n0.746645 0.655241 0.666476 Fe\n0.238997 0.181416 0.178477 Si\n0.238997 0.681416 0.321523 Si\n0.230422 0.273554 0.933545 Si\n0.230422 0.773554 0.566455 Si\n0.738997 0.818584 0.821523 Si\n0.738997 0.318584 0.678477 Si\n0.730422 0.226446 0.433545 Si\n0.730422 0.726446 0.066455 Si\n0.965898 0.455844 0.697199 O\n0.965898 0.955844 0.802801 O\n0.031937 0.695898 0.093586 O\n0.031937 0.195898 0.406414 O\n0.133423 0.941854 0.518529 O\n0.133423 0.441854 0.981471 O\n0.022818 0.302450 0.866994 O\n0.022818 0.802450 0.633006 O\n0.028263 0.046595 0.144039 O\n0.028263 0.546595 0.355961 O\n0.093374 0.754010 0.249818 O\n0.093374 0.254010 0.250182 O\n0.318180 0.335883 0.126924 O\n0.318180 0.835883 0.373076 O\n0.189951 0.602016 0.525090 O\n0.189951 0.102016 0.974910 O\n0.465898 0.044156 0.197199 O\n0.465898 0.544156 0.302801 O\n0.531937 0.304102 0.906414 O\n0.531937 0.804102 0.593586 O\n0.633423 0.058146 0.481471 O\n0.633423 0.558146 0.018529 O\n0.522818 0.197550 0.366994 O\n0.522818 0.697550 0.133006 O\n0.528263 0.953405 0.855961 O\n0.528263 0.453405 0.644039 O\n0.593374 0.745990 0.749818 O\n0.593374 0.245990 0.750182 O\n0.818180 0.664117 0.873076 O\n0.818180 0.164117 0.626924 O\n0.689951 0.397984 0.474910 O\n0.689951 0.897984 0.025090 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.635073567317176,
"density_atomic": 0.07172604966759863,
"volume": 780.7484206856763,
"volume_molar": 8.396030156280068,
"formula_full": "Li8 Fe8 Si8 O32",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -422.05343171,
"energy_per_atom": -7.5366684233928565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.02143171,
"band_gap": 1.8818,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0562122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.061000Z",
"spacegroup": 33
},
{
"id": "mp-1028595",
"created_at": "2022-09-04T14:44:21.062317Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.751417 -3.033543 0.000000\n1.751417 3.033543 0.000000\n0.000000 0.000000 39.653716\nTe Mo W Se\n6 1 3 2\ndirect\n0.333333 0.666667 0.703919 Te\n0.666667 0.333333 0.047540 Te\n0.666667 0.333333 0.423271 Te\n0.666667 0.333333 0.140321 Te\n0.666667 0.333333 0.516041 Te\n0.333333 0.666667 0.611150 Te\n0.666667 0.333333 0.281797 Mo\n0.333333 0.666667 0.093922 W\n0.333333 0.666667 0.469642 W\n0.666667 0.333333 0.657554 W\n0.333333 0.666667 0.322606 Se\n0.333333 0.666667 0.240985 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.1910762069511875,
"density_atomic": 0.02847919060996168,
"volume": 421.3602894951145,
"volume_molar": 21.14575811678274,
"formula_full": "Te6 Mo1 W3 Se2",
"formula_reduced": "Te6MoW3Se2",
"formula_anonymous": "AB2C3D6",
"energy": -81.54018823,
"energy_per_atom": -6.7950156858333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.06418823,
"band_gap": 1.1317,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.006000Z",
"spacegroup": 156
},
{
"id": "mp-1114039",
"created_at": "2022-09-04T14:44:20.813852Z",
"structure_string": "K1 Rb2 Ga1 Br6\n1.0\n0.000000 5.714683 5.714683\n5.714683 0.000000 5.714683\n5.714683 5.714683 0.000000\nK Rb Ga Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.775202 0.224798 0.224798 Br\n0.224798 0.224798 0.775202 Br\n0.224798 0.775202 0.775202 Br\n0.224798 0.775202 0.224798 Br\n0.775202 0.224798 0.775202 Br\n0.775202 0.775202 0.224798 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K-Rb",
"density": 3.3774423234255084,
"density_atomic": 0.026791286618879282,
"volume": 373.25568354575404,
"volume_molar": 22.477982657825464,
"formula_full": "K1 Rb2 Ga1 Br6",
"formula_reduced": "KRb2GaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.5208605,
"energy_per_atom": -3.25208605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.3168605,
"band_gap": 2.1466000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.084000Z",
"spacegroup": 225
},
{
"id": "mp-9071",
"created_at": "2022-09-04T14:44:13.486083Z",
"structure_string": "Na16 Ti2 As8\n1.0\n0.000000 6.925329 6.925329\n6.925329 0.000000 6.925329\n6.925329 6.925329 0.000000\nNa Ti As\n16 2 8\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.029331 0.470669 0.470669 Na\n0.779331 0.220669 0.220669 Na\n0.470669 0.029331 0.470669 Na\n0.470669 0.470669 0.029331 Na\n0.029331 0.029331 0.470669 Na\n0.029331 0.470669 0.029331 Na\n0.470669 0.029331 0.029331 Na\n0.779331 0.220669 0.779331 Na\n0.220669 0.779331 0.220669 Na\n0.220669 0.220669 0.779331 Na\n0.779331 0.779331 0.220669 Na\n0.220669 0.779331 0.779331 Na\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.854909 0.854909 0.435274 As\n0.854909 0.435274 0.854909 As\n0.395091 0.395091 0.814726 As\n0.395091 0.814726 0.395091 As\n0.814726 0.395091 0.395091 As\n0.854909 0.854909 0.854909 As\n0.435274 0.854909 0.854909 As\n0.395091 0.395091 0.395091 As\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"Ti",
"As"
],
"chemical_system": "As-Na-Ti",
"density": 2.657099954115643,
"density_atomic": 0.03914011720746051,
"volume": 664.2800751512347,
"volume_molar": 15.386108140861976,
"formula_full": "Na16 Ti2 As8",
"formula_reduced": "Na8TiAs4",
"formula_anonymous": "AB4C8",
"energy": -87.97915494,
"energy_per_atom": -3.3838136515384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.97915494,
"band_gap": 1.0363000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.747000Z",
"spacegroup": 227
},
{
"id": "mp-1518526",
"created_at": "2022-09-04T14:44:18.119399Z",
"structure_string": "Sr2 Zr1 Ti1 O6\n1.0\n-0.000000 -4.065283 -4.065283\n4.065283 0.000000 -4.065283\n4.065283 -4.065283 -0.000000\nSr Zr Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti-Zr",
"density": 5.070809186930836,
"density_atomic": 0.07442136864696731,
"volume": 134.37000933746603,
"volume_molar": 8.091951101527348,
"formula_full": "Sr2 Zr1 Ti1 O6",
"formula_reduced": "Sr2ZrTiO6",
"formula_anonymous": "ABC2D6",
"energy": -85.28079287,
"energy_per_atom": -8.528079287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.15879287,
"band_gap": 2.3507,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.039000Z",
"spacegroup": 225
}
]
}