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=band_gap&page=11500",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11498",
"results": [
{
"id": "mp-27791",
"created_at": "2022-09-04T14:42:05.809222Z",
"structure_string": "Sr2 Be6 O8\n1.0\n2.311096 -4.002936 0.000000\n2.311096 4.002936 0.000000\n0.000000 0.000000 8.987412\nSr Be O\n2 6 8\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.333333 0.666667 0.571253 Be\n0.333333 0.666667 0.928747 Be\n0.666667 0.333333 0.428747 Be\n0.666667 0.333333 0.071253 Be\n0.666117 0.000000 0.500000 O\n0.333883 0.333883 0.000000 O\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n0.666117 0.000000 0.000000 O\n0.333883 0.333883 0.500000 O\n0.000000 0.666117 0.500000 O\n0.000000 0.666117 0.000000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Be",
"O"
],
"chemical_system": "Be-O-Sr",
"density": 3.5680498490720094,
"density_atomic": 0.09621852688370948,
"volume": 166.2881413611511,
"volume_molar": 6.258816212472688,
"formula_full": "Sr2 Be6 O8",
"formula_reduced": "SrBe3O4",
"formula_anonymous": "AB3C4",
"energy": -115.20559608,
"energy_per_atom": -7.200349755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.70959608,
"band_gap": 4.1301000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.628000Z",
"spacegroup": 190
},
{
"id": "mp-771260",
"created_at": "2022-09-04T14:40:56.498832Z",
"structure_string": "Y8 Hf8 O28\n1.0\n7.314171 0.000000 0.000000\n0.000000 7.314171 0.000000\n0.000000 0.000000 12.523606\nY Hf O\n8 8 28\ndirect\n0.136983 0.625342 0.134058 Y\n0.125342 0.363017 0.884058 Y\n0.374658 0.863017 0.365942 Y\n0.363017 0.125342 0.115942 Y\n0.636983 0.874658 0.615942 Y\n0.625342 0.136983 0.865942 Y\n0.874658 0.636983 0.384058 Y\n0.863017 0.374658 0.634058 Y\n0.098975 0.871607 0.594652 Hf\n0.128393 0.901025 0.905348 Hf\n0.371607 0.401025 0.344652 Hf\n0.401025 0.371607 0.655348 Hf\n0.598975 0.628393 0.155348 Hf\n0.628393 0.598975 0.844652 Hf\n0.871607 0.098975 0.405348 Hf\n0.901025 0.128393 0.094652 Hf\n0.069715 0.908931 0.415328 O\n0.081770 0.325935 0.073799 O\n0.091069 0.930285 0.084672 O\n0.152909 0.640283 0.953065 O\n0.174065 0.581770 0.323799 O\n0.140283 0.347091 0.703065 O\n0.143188 0.856812 0.750000 O\n0.356812 0.356812 0.500000 O\n0.359717 0.847091 0.546935 O\n0.325935 0.081770 0.926201 O\n0.347091 0.140283 0.296935 O\n0.408931 0.430285 0.165328 O\n0.418230 0.825935 0.176201 O\n0.430285 0.408931 0.834672 O\n0.569715 0.591069 0.334672 O\n0.581770 0.174065 0.676201 O\n0.591069 0.569715 0.665328 O\n0.652909 0.859717 0.796935 O\n0.674065 0.918230 0.426201 O\n0.640283 0.152909 0.046935 O\n0.643188 0.643188 0.000000 O\n0.856812 0.143188 0.250000 O\n0.859717 0.652909 0.203065 O\n0.825935 0.418230 0.823799 O\n0.847091 0.359717 0.453065 O\n0.908931 0.069715 0.584672 O\n0.918230 0.674065 0.573799 O\n0.930285 0.091069 0.915328 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Hf",
"O"
],
"chemical_system": "Hf-O-Y",
"density": 6.412259528553442,
"density_atomic": 0.06567393839914848,
"volume": 669.9765701971438,
"volume_molar": 9.169757299157322,
"formula_full": "Y8 Hf8 O28",
"formula_reduced": "Y2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -442.47455109,
"energy_per_atom": -10.0562397975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.23855109,
"band_gap": 4.130199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.587000Z",
"spacegroup": 92
},
{
"id": "mp-756748",
"created_at": "2022-09-04T14:43:01.216934Z",
"structure_string": "Sc4 H12 Cl8 O40\n1.0\n7.487325 0.000000 0.000000\n0.000000 9.606034 0.000000\n0.000000 8.902620 11.730519\nSc H Cl O\n4 12 8 40\ndirect\n0.466939 0.208089 0.909934 Sc\n0.966939 0.791911 0.590066 Sc\n0.033061 0.208089 0.409934 Sc\n0.533061 0.791911 0.090066 Sc\n0.254003 0.969711 0.097118 H\n0.104360 0.737560 0.435004 H\n0.267229 0.702321 0.516922 H\n0.767229 0.297679 0.983078 H\n0.604360 0.262440 0.064996 H\n0.754003 0.030289 0.402882 H\n0.245997 0.969711 0.597118 H\n0.395640 0.737560 0.935004 H\n0.232771 0.702321 0.016922 H\n0.732771 0.297679 0.483078 H\n0.895640 0.262440 0.564996 H\n0.745997 0.030289 0.902882 H\n0.854235 0.855537 0.231115 Cl\n0.628604 0.504084 0.638487 Cl\n0.128604 0.495916 0.861513 Cl\n0.354235 0.144463 0.268885 Cl\n0.645765 0.855537 0.731115 Cl\n0.871396 0.504084 0.138487 Cl\n0.371396 0.495916 0.361513 Cl\n0.145765 0.144463 0.768885 Cl\n0.295866 0.228790 0.790655 O\n0.381580 0.616708 0.387411 O\n0.942431 0.713202 0.333796 O\n0.364921 0.988335 0.056114 O\n0.971647 0.941753 0.133355 O\n0.633574 0.408311 0.764587 O\n0.800238 0.599905 0.594831 O\n0.484746 0.628431 0.591995 O\n0.139332 0.728440 0.502828 O\n0.772662 0.976100 0.246003 O\n0.984746 0.371569 0.908005 O\n0.300238 0.400095 0.905169 O\n0.272662 0.023900 0.253997 O\n0.133574 0.591689 0.735413 O\n0.639332 0.271560 0.997172 O\n0.471647 0.058247 0.366645 O\n0.864921 0.011665 0.443886 O\n0.795866 0.771210 0.709345 O\n0.118420 0.616708 0.887411 O\n0.442431 0.286798 0.166204 O\n0.557569 0.713202 0.833796 O\n0.881580 0.383292 0.112589 O\n0.204134 0.228790 0.290655 O\n0.135079 0.988335 0.556114 O\n0.528353 0.941753 0.633355 O\n0.360668 0.728440 0.002828 O\n0.866426 0.408311 0.264587 O\n0.727338 0.976100 0.746003 O\n0.699762 0.599905 0.094831 O\n0.015254 0.628431 0.091995 O\n0.227338 0.023900 0.753997 O\n0.860668 0.271560 0.497172 O\n0.515254 0.371569 0.408005 O\n0.199762 0.400095 0.405169 O\n0.366426 0.591689 0.235413 O\n0.028353 0.058247 0.866645 O\n0.635079 0.011665 0.943886 O\n0.057569 0.286798 0.666204 O\n0.618420 0.383292 0.612589 O\n0.704134 0.771210 0.209345 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sc",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sc",
"density": 2.1955230938603587,
"density_atomic": 0.07585635010651504,
"volume": 843.6999659241878,
"volume_molar": 7.93887492812916,
"formula_full": "Sc4 H12 Cl8 O40",
"formula_reduced": "ScH3(ClO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -355.67215304,
"energy_per_atom": -5.55737739125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.19215304,
"band_gap": 4.1304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.908000Z",
"spacegroup": 14
},
{
"id": "mp-1201609",
"created_at": "2022-09-04T14:42:49.478235Z",
"structure_string": "H40 C4 N8 O20\n1.0\n-7.587989 0.000000 1.003762\n-0.068245 0.000000 -7.664303\n0.000000 -9.852576 0.000000\nH C N O\n40 4 8 20\ndirect\n0.404199 0.696968 0.011389 H\n0.595801 0.303032 0.988611 H\n0.095801 0.803032 0.011389 H\n0.904199 0.196968 0.988611 H\n0.308354 0.097439 0.501219 H\n0.691646 0.902561 0.498781 H\n0.191646 0.402561 0.501219 H\n0.808354 0.597439 0.498781 H\n0.581947 0.066337 0.704434 H\n0.418053 0.933663 0.295566 H\n0.918053 0.433663 0.704434 H\n0.081947 0.566337 0.295566 H\n0.397580 0.918599 0.712530 H\n0.602420 0.081401 0.287470 H\n0.102420 0.581401 0.712530 H\n0.897580 0.418599 0.287470 H\n0.413917 0.099324 0.813169 H\n0.586083 0.900676 0.186831 H\n0.086083 0.400676 0.813169 H\n0.913917 0.599324 0.186831 H\n0.542680 0.934427 0.843111 H\n0.457320 0.065573 0.156889 H\n0.957320 0.565573 0.843111 H\n0.042680 0.434427 0.156889 H\n0.915791 0.082359 0.328249 H\n0.084209 0.917641 0.671751 H\n0.584209 0.417641 0.328249 H\n0.415791 0.582359 0.671751 H\n0.057131 0.091767 0.196519 H\n0.942869 0.908233 0.803481 H\n0.442869 0.408233 0.196519 H\n0.557131 0.591767 0.803481 H\n0.085736 0.956505 0.332662 H\n0.914264 0.043495 0.667338 H\n0.414264 0.543495 0.332662 H\n0.585736 0.456505 0.667338 H\n0.913051 0.907011 0.223437 H\n0.086949 0.092989 0.776563 H\n0.586949 0.592989 0.223437 H\n0.413051 0.407011 0.776563 H\n0.250000 0.750000 0.496565 C\n0.750000 0.250000 0.503435 C\n0.250000 0.250000 0.998078 C\n0.750000 0.750000 0.001922 C\n0.484770 0.005680 0.769697 N\n0.515230 0.994320 0.230303 N\n0.015230 0.494320 0.769697 N\n0.984770 0.505680 0.230303 N\n0.993941 0.008553 0.271248 N\n0.006059 0.991447 0.728752 N\n0.506059 0.491447 0.271248 N\n0.493941 0.508553 0.728752 N\n0.284702 0.664297 0.054230 O\n0.715298 0.335703 0.945770 O\n0.215298 0.835703 0.054230 O\n0.784702 0.164297 0.945770 O\n0.337873 0.219550 0.539852 O\n0.662127 0.780450 0.460148 O\n0.162127 0.280450 0.539852 O\n0.837873 0.719550 0.460148 O\n0.250000 0.750000 0.629099 O\n0.750000 0.250000 0.370901 O\n0.263877 0.898010 0.430712 O\n0.736123 0.101990 0.569288 O\n0.236123 0.601990 0.430712 O\n0.763877 0.398010 0.569288 O\n0.250000 0.250000 0.865429 O\n0.750000 0.750000 0.134571 O\n0.397917 0.258889 0.063873 O\n0.602083 0.741111 0.936127 O\n0.102083 0.241111 0.063873 O\n0.897917 0.758889 0.936127 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5063561167389654,
"density_atomic": 0.12550819890071996,
"volume": 573.6677016371955,
"volume_molar": 4.798205067673435,
"formula_full": "H40 C4 N8 O20",
"formula_reduced": "H10CN2O5",
"formula_anonymous": "AB2C5D10",
"energy": -407.09951115,
"energy_per_atom": -5.654159877083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.47151115,
"band_gap": 4.1304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.877000Z",
"spacegroup": 13
},
{
"id": "mp-1211746",
"created_at": "2022-09-04T14:46:09.665504Z",
"structure_string": "K2 Cd2 P6 O18\n1.0\n3.451020 -5.977341 0.000000\n3.451020 5.977341 0.000000\n0.000000 0.000000 10.340480\nK Cd P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Cd\n0.666667 0.333333 0.500000 Cd\n0.379346 0.441667 0.250000 P\n0.558333 0.937680 0.250000 P\n0.379346 0.937680 0.750000 P\n0.062320 0.620654 0.250000 P\n0.558333 0.620654 0.750000 P\n0.062320 0.441667 0.750000 P\n0.945271 0.607269 0.124885 O\n0.392731 0.338002 0.124885 O\n0.945271 0.607269 0.375115 O\n0.945271 0.338002 0.624885 O\n0.661998 0.054729 0.124885 O\n0.392731 0.338002 0.375115 O\n0.392731 0.054729 0.624885 O\n0.945271 0.338002 0.875115 O\n0.661998 0.054729 0.375115 O\n0.392731 0.054729 0.875115 O\n0.661998 0.607269 0.624885 O\n0.661998 0.607269 0.875115 O\n0.142755 0.437683 0.250000 O\n0.562317 0.705072 0.250000 O\n0.142755 0.705072 0.750000 O\n0.294928 0.857245 0.250000 O\n0.562317 0.857245 0.750000 O\n0.294928 0.437683 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 3.023850196719121,
"density_atomic": 0.06563444662758026,
"volume": 426.6052574325219,
"volume_molar": 9.175274675766726,
"formula_full": "K2 Cd2 P6 O18",
"formula_reduced": "KCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -196.86424628,
"energy_per_atom": -7.030865938571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.49824628,
"band_gap": 4.1305000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.999000Z",
"spacegroup": 188
},
{
"id": "mp-758916",
"created_at": "2022-09-04T14:43:09.413904Z",
"structure_string": "Ga4 P6 H24 N6 O24\n1.0\n5.183901 6.715412 0.000000\n-5.183901 6.715412 0.000000\n0.000000 3.248610 8.581398\nGa P H N O\n4 6 24 6 24\ndirect\n0.743610 0.591232 0.421129 Ga\n0.591232 0.743610 0.921129 Ga\n0.408768 0.256390 0.078871 Ga\n0.256390 0.408768 0.578871 Ga\n0.669787 0.918818 0.160982 P\n0.918818 0.669787 0.660982 P\n0.503032 0.496968 0.250000 P\n0.496968 0.503032 0.750000 P\n0.081182 0.330213 0.339018 P\n0.330213 0.081182 0.839018 P\n0.714692 0.963589 0.478008 H\n0.963589 0.714692 0.978008 H\n0.398859 0.877544 0.435272 H\n0.852563 0.376846 0.126902 H\n0.877544 0.398859 0.935272 H\n0.070823 0.991867 0.313926 H\n0.218865 0.901367 0.178962 H\n0.792909 0.141787 0.435449 H\n0.858213 0.207091 0.064551 H\n0.098633 0.781135 0.321038 H\n0.376846 0.852563 0.626902 H\n0.008133 0.929177 0.186074 H\n0.991867 0.070823 0.813926 H\n0.623154 0.147437 0.373098 H\n0.901367 0.218865 0.678962 H\n0.141787 0.792909 0.935449 H\n0.207091 0.858213 0.564551 H\n0.781135 0.098633 0.821038 H\n0.929177 0.008133 0.686074 H\n0.122456 0.601141 0.064728 H\n0.147437 0.623154 0.873098 H\n0.601141 0.122456 0.564728 H\n0.036411 0.285308 0.021992 H\n0.285308 0.036411 0.521992 H\n0.907186 0.317385 0.035321 N\n0.102049 0.897951 0.250000 N\n0.682615 0.092814 0.464679 N\n0.317385 0.907186 0.535321 N\n0.897951 0.102049 0.750000 N\n0.092814 0.682615 0.964679 N\n0.966958 0.506215 0.339797 O\n0.633645 0.801756 0.327713 O\n0.722489 0.819127 0.031417 O\n0.506215 0.966958 0.839797 O\n0.987530 0.190991 0.358252 O\n0.801756 0.633645 0.827713 O\n0.819127 0.722489 0.531417 O\n0.675188 0.487078 0.282739 O\n0.460573 0.639971 0.108970 O\n0.190991 0.987530 0.858252 O\n0.360029 0.539427 0.391030 O\n0.487078 0.675188 0.782739 O\n0.512922 0.324812 0.217261 O\n0.639971 0.460573 0.608970 O\n0.809009 0.012470 0.141748 O\n0.539427 0.360029 0.891030 O\n0.324812 0.512922 0.717261 O\n0.180873 0.277511 0.468583 O\n0.198244 0.366355 0.172287 O\n0.012470 0.809009 0.641748 O\n0.493785 0.033042 0.160203 O\n0.277511 0.180873 0.968583 O\n0.366355 0.198244 0.672287 O\n0.033042 0.493785 0.660203 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P",
"density": 2.65963087193696,
"density_atomic": 0.10711802881684004,
"volume": 597.471786093384,
"volume_molar": 5.62196749372339,
"formula_full": "Ga4 P6 H24 N6 O24",
"formula_reduced": "Ga2P3H12(NO4)3",
"formula_anonymous": "A2B3C3D12E12",
"energy": -400.93057911,
"energy_per_atom": -6.26454029859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.27657911,
"band_gap": 4.130699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.130000Z",
"spacegroup": 15
},
{
"id": "mp-558489",
"created_at": "2022-09-04T14:39:41.283284Z",
"structure_string": "Ca12 Hf38 O88\n1.0\n7.926591 -9.130836 0.000000\n7.926591 9.130836 0.000000\n-2.591445 0.000000 11.810480\nCa Hf O\n12 38 88\ndirect\n0.049667 0.450333 0.250000 Ca\n0.333902 0.166098 0.750000 Ca\n0.166098 0.750000 0.333902 Ca\n0.750000 0.333902 0.166098 Ca\n0.250000 0.049667 0.450333 Ca\n0.950333 0.549667 0.750000 Ca\n0.549667 0.750000 0.950333 Ca\n0.250000 0.666098 0.833902 Ca\n0.833902 0.250000 0.666098 Ca\n0.450333 0.250000 0.049667 Ca\n0.750000 0.950333 0.549667 Ca\n0.666098 0.833902 0.250000 Ca\n0.357370 0.750000 0.142630 Hf\n0.857764 0.423944 0.449326 Hf\n0.448317 0.621151 0.657688 Hf\n0.050674 0.076056 0.642236 Hf\n0.157688 0.121151 0.948317 Hf\n0.062002 0.250000 0.437998 Hf\n0.342312 0.551683 0.378849 Hf\n0.449326 0.857764 0.423944 Hf\n0.562002 0.937998 0.750000 Hf\n0.142630 0.357370 0.750000 Hf\n0.437998 0.062002 0.250000 Hf\n0.551683 0.378849 0.342312 Hf\n0.250000 0.857370 0.642630 Hf\n0.051683 0.842312 0.878849 Hf\n0.642630 0.250000 0.857370 Hf\n0.378849 0.342312 0.551683 Hf\n0.250000 0.250000 0.250000 Hf\n0.121151 0.948317 0.157688 Hf\n0.357764 0.949326 0.923944 Hf\n0.948317 0.157688 0.121151 Hf\n0.576056 0.550674 0.142236 Hf\n0.657688 0.448317 0.621151 Hf\n0.621151 0.657688 0.448317 Hf\n0.878849 0.051683 0.842312 Hf\n0.750000 0.142630 0.357370 Hf\n0.423944 0.449326 0.857764 Hf\n0.642236 0.050674 0.076056 Hf\n0.750000 0.562002 0.937998 Hf\n0.937998 0.750000 0.562002 Hf\n0.857370 0.642630 0.250000 Hf\n0.949326 0.923944 0.357764 Hf\n0.550674 0.142236 0.576056 Hf\n0.750000 0.750000 0.750000 Hf\n0.250000 0.437998 0.062002 Hf\n0.923944 0.357764 0.949326 Hf\n0.142236 0.576056 0.550674 Hf\n0.076056 0.642236 0.050674 Hf\n0.842312 0.878849 0.051683 Hf\n0.108754 0.745024 0.566536 O\n0.392879 0.392879 0.392879 O\n0.456178 0.685467 0.494644 O\n0.200634 0.847982 0.801371 O\n0.106840 0.914627 0.317865 O\n0.929630 0.747967 0.734260 O\n0.685467 0.494644 0.456178 O\n0.959022 0.920180 0.549145 O\n0.254976 0.433464 0.891246 O\n0.652018 0.299366 0.698629 O\n0.801420 0.985360 0.368907 O\n0.301371 0.347982 0.700634 O\n0.070370 0.252033 0.265740 O\n0.847982 0.801371 0.200634 O\n0.494644 0.456178 0.685467 O\n0.956178 0.994644 0.185467 O\n0.301420 0.868907 0.485360 O\n0.606840 0.817865 0.414627 O\n0.198629 0.799366 0.152018 O\n0.752033 0.570370 0.765740 O\n0.433464 0.891246 0.254976 O\n0.265740 0.070370 0.252033 O\n0.198580 0.014640 0.631093 O\n0.514640 0.698580 0.131093 O\n0.368907 0.801420 0.985360 O\n0.920180 0.549145 0.959022 O\n0.066536 0.245024 0.608754 O\n0.247967 0.429630 0.234260 O\n0.700634 0.301371 0.347982 O\n0.185467 0.956178 0.994644 O\n0.892879 0.892879 0.892879 O\n0.754976 0.391246 0.933464 O\n0.893160 0.085373 0.682135 O\n0.347982 0.700634 0.301371 O\n0.234260 0.247967 0.429630 O\n0.393160 0.182135 0.585373 O\n0.985360 0.368907 0.801420 O\n0.950855 0.579820 0.540978 O\n0.040978 0.079820 0.450855 O\n0.566536 0.108754 0.745024 O\n0.414627 0.606840 0.817865 O\n0.450855 0.040978 0.079820 O\n0.049145 0.420180 0.459022 O\n0.994644 0.185467 0.956178 O\n0.814533 0.043822 0.005356 O\n0.933464 0.754976 0.391246 O\n0.891246 0.254976 0.433464 O\n0.608754 0.066536 0.245024 O\n0.131093 0.514640 0.698580 O\n0.631093 0.198580 0.014640 O\n0.765740 0.752033 0.570370 O\n0.317865 0.106840 0.914627 O\n0.817865 0.414627 0.606840 O\n0.182135 0.585373 0.393160 O\n0.459022 0.049145 0.420180 O\n0.698580 0.131093 0.514640 O\n0.505356 0.543822 0.314533 O\n0.799366 0.152018 0.198629 O\n0.745024 0.566536 0.108754 O\n0.914627 0.317865 0.106840 O\n0.085373 0.682135 0.893160 O\n0.868907 0.485360 0.301420 O\n0.005356 0.814533 0.043822 O\n0.543822 0.314533 0.505356 O\n0.485360 0.301420 0.868907 O\n0.607121 0.607121 0.607121 O\n0.043822 0.005356 0.814533 O\n0.734260 0.929630 0.747967 O\n0.429630 0.234260 0.247967 O\n0.682135 0.893160 0.085373 O\n0.107121 0.107121 0.107121 O\n0.252033 0.265740 0.070370 O\n0.079820 0.450855 0.040978 O\n0.570370 0.765740 0.752033 O\n0.747967 0.734260 0.929630 O\n0.549145 0.959022 0.920180 O\n0.420180 0.459022 0.049145 O\n0.698629 0.652018 0.299366 O\n0.801371 0.200634 0.847982 O\n0.299366 0.698629 0.652018 O\n0.391246 0.933464 0.754976 O\n0.579820 0.540978 0.950855 O\n0.245024 0.608754 0.066536 O\n0.152018 0.198629 0.799366 O\n0.540978 0.950855 0.579820 O\n0.014640 0.631093 0.198580 O\n0.585373 0.393160 0.182135 O\n0.314533 0.505356 0.543822 O\n",
"nsites": 138,
"nelements": 3,
"elements": [
"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O",
"density": 8.422653793112126,
"density_atomic": 0.08072063133264927,
"volume": 1709.600107453357,
"volume_molar": 7.460472819126985,
"formula_full": "Ca12 Hf38 O88",
"formula_reduced": "Ca6Hf19O44",
"formula_anonymous": "A6B19C44",
"energy": -1378.13277303,
"energy_per_atom": -9.986469369782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1317.67677303,
"band_gap": 4.130800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.104000Z",
"spacegroup": 167
},
{
"id": "mp-1198182",
"created_at": "2022-09-04T14:40:35.538425Z",
"structure_string": "Ca2 H24 S4 O18\n1.0\n5.815516 0.000000 0.000000\n0.407668 7.474072 0.000000\n1.582271 3.410266 10.715778\nCa H S O\n2 24 4 18\ndirect\n0.414652 0.107780 0.734765 Ca\n0.585348 0.892220 0.265235 Ca\n0.414283 0.168426 0.454744 H\n0.585717 0.831574 0.545256 H\n0.664656 0.217369 0.472871 H\n0.335344 0.782631 0.527129 H\n0.683674 0.155810 0.933679 H\n0.316326 0.844190 0.066321 H\n0.859341 0.152005 0.815494 H\n0.140659 0.847995 0.184506 H\n0.061784 0.435180 0.644779 H\n0.938216 0.564820 0.355221 H\n0.036364 0.274883 0.585977 H\n0.963636 0.725117 0.414023 H\n0.641816 0.464665 0.740345 H\n0.358184 0.535335 0.259655 H\n0.530747 0.532755 0.615368 H\n0.469253 0.467245 0.384632 H\n0.245050 0.726334 0.895223 H\n0.754950 0.273666 0.104777 H\n0.517494 0.726713 0.898283 H\n0.482506 0.273287 0.101717 H\n0.145032 0.315208 0.896593 H\n0.854968 0.684792 0.103407 H\n0.204233 0.121888 0.996483 H\n0.795767 0.878112 0.003517 H\n0.885345 0.605985 0.852598 S\n0.114655 0.394015 0.147402 S\n0.950396 0.800131 0.682003 S\n0.049604 0.199869 0.317997 S\n0.141624 0.921754 0.682889 O\n0.858376 0.078246 0.317111 O\n0.020231 0.700379 0.587101 O\n0.979769 0.299621 0.412899 O\n0.732621 0.911841 0.654155 O\n0.267379 0.088159 0.345845 O\n0.497520 0.232594 0.500019 O\n0.502480 0.767406 0.499981 O\n0.719286 0.090899 0.869234 O\n0.280714 0.909101 0.130766 O\n0.069437 0.297550 0.662778 O\n0.930563 0.702450 0.337222 O\n0.540393 0.424738 0.691164 O\n0.459607 0.575262 0.308836 O\n0.370817 0.796247 0.911157 O\n0.629183 0.203753 0.088843 O\n0.195273 0.184558 0.907241 O\n0.804727 0.815442 0.092759 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-O-S",
"density": 1.8560107370392869,
"density_atomic": 0.10305569524624189,
"volume": 465.767562727208,
"volume_molar": 5.8435788003862,
"formula_full": "Ca2 H24 S4 O18",
"formula_reduced": "CaH12S2O9",
"formula_anonymous": "AB2C9D12",
"energy": -261.0529767,
"energy_per_atom": -5.43860368125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.6869767,
"band_gap": 4.1309000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.198000Z",
"spacegroup": 2
},
{
"id": "mp-626361",
"created_at": "2022-09-04T14:42:22.912606Z",
"structure_string": "Pr2 H6 O6\n1.0\n3.738775 0.000000 0.000000\n0.000000 6.555658 0.000000\n0.000000 3.186110 5.753376\nPr H O\n2 6 6\ndirect\n0.250000 0.671254 0.667233 Pr\n0.750000 0.328746 0.332767 Pr\n0.250000 0.705056 0.146855 H\n0.250000 0.159374 0.701775 H\n0.250000 0.142734 0.123472 H\n0.750000 0.294944 0.853145 H\n0.750000 0.840626 0.298225 H\n0.750000 0.857266 0.876528 H\n0.250000 0.601059 0.313970 O\n0.250000 0.087319 0.602745 O\n0.250000 0.308268 0.077143 O\n0.750000 0.398941 0.686030 O\n0.750000 0.912681 0.397255 O\n0.750000 0.691732 0.922857 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"H",
"O"
],
"chemical_system": "H-O-Pr",
"density": 4.520149858293639,
"density_atomic": 0.09927951784964636,
"volume": 141.0159950736492,
"volume_molar": 6.065844083892729,
"formula_full": "Pr2 H6 O6",
"formula_reduced": "Pr(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.405475,
"energy_per_atom": -6.457533928571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.283475,
"band_gap": 4.131,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.588000Z",
"spacegroup": 11
},
{
"id": "mp-28022",
"created_at": "2022-09-04T14:48:08.246642Z",
"structure_string": "Na6 Cd1 Cl8\n1.0\n0.000000 5.696761 5.696761\n5.696761 0.000000 5.696761\n5.696761 5.696761 0.000000\nNa Cd Cl\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cd\n0.765315 0.234685 0.765315 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.234685 0.765315 0.234685 Cl\n0.234685 0.765315 0.765315 Cl\n0.765315 0.234685 0.234685 Cl\n0.765315 0.765315 0.234685 Cl\n0.234685 0.234685 0.765315 Cl\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Na",
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Na",
"density": 2.398031599042522,
"density_atomic": 0.04056740843729326,
"volume": 369.7549480683768,
"volume_molar": 14.844775626495034,
"formula_full": "Na6 Cd1 Cl8",
"formula_reduced": "Na6CdCl8",
"formula_anonymous": "AB6C8",
"energy": -53.57790305,
"energy_per_atom": -3.5718602033333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.66590305,
"band_gap": 4.1311,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.859000Z",
"spacegroup": 225
},
{
"id": "mp-1112129",
"created_at": "2022-09-04T14:48:27.412677Z",
"structure_string": "Cs2 Rb1 Bi1 Cl6\n1.0\n0.000000 5.856959 5.856959\n5.856959 0.000000 5.856959\n5.856959 5.856959 0.000000\nCs Rb Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.767697 0.232303 0.232303 Cl\n0.232303 0.232303 0.767697 Cl\n0.232303 0.767697 0.767697 Cl\n0.232303 0.767697 0.232303 Cl\n0.767697 0.232303 0.767697 Cl\n0.767697 0.767697 0.232303 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cs-Rb",
"density": 3.1942520347626333,
"density_atomic": 0.02488590578988456,
"volume": 401.8338767506195,
"volume_molar": 24.199001679287225,
"formula_full": "Cs2 Rb1 Bi1 Cl6",
"formula_reduced": "Cs2RbBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.53247951,
"energy_per_atom": -3.753247951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84847951,
"band_gap": 4.131600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.760000Z",
"spacegroup": 225
},
{
"id": "mp-758253",
"created_at": "2022-09-04T14:44:18.078203Z",
"structure_string": "Ca2 H24 I4 O24\n1.0\n0.000000 7.521107 11.572393\n3.187912 0.000000 11.572393\n3.187912 7.521107 0.000000\nCa H I O\n2 24 4 24\ndirect\n0.432322 0.067678 0.067678 Ca\n0.182322 0.817678 0.817678 Ca\n0.879674 0.882942 0.168869 H\n0.193721 0.252021 0.909336 H\n0.859092 0.224857 0.272604 H\n0.460380 0.988716 0.692175 H\n0.083729 0.718224 0.149872 H\n0.918665 0.059480 0.328971 H\n0.921029 0.557116 0.331335 H\n0.100128 0.201825 0.166271 H\n0.557825 0.391270 0.789620 H\n0.977396 0.606552 0.390908 H\n0.340664 0.605077 0.056279 H\n0.081131 0.181486 0.370326 H\n0.367058 0.370326 0.181486 H\n0.997979 0.056279 0.605077 H\n0.025143 0.390908 0.606552 H\n0.261284 0.789620 0.391270 H\n0.531776 0.166271 0.201825 H\n0.190520 0.331335 0.557116 H\n0.692884 0.328971 0.059480 H\n0.048175 0.149872 0.718224 H\n0.858730 0.692175 0.988716 H\n0.643448 0.272604 0.224857 H\n0.644923 0.909336 0.252021 H\n0.068514 0.168869 0.882942 H\n0.375428 0.346981 0.657523 I\n0.592477 0.629932 0.874572 I\n0.903019 0.874572 0.629932 I\n0.620068 0.657523 0.346981 I\n0.944644 0.370495 0.086690 O\n0.580645 0.553709 0.468343 O\n0.048941 0.757278 0.054571 O\n0.636150 0.721112 0.524631 O\n0.354385 0.136568 0.816152 O\n0.990540 0.056149 0.201858 O\n0.048142 0.498546 0.259460 O\n0.433848 0.557106 0.895615 O\n0.725369 0.131893 0.613850 O\n0.195429 0.110789 0.201059 O\n0.781657 0.852698 0.669355 O\n0.163310 0.651829 0.305356 O\n0.879505 0.305356 0.651829 O\n0.696291 0.669355 0.852698 O\n0.492722 0.201059 0.110789 O\n0.528888 0.613850 0.131893 O\n0.113432 0.895615 0.557106 O\n0.193851 0.259461 0.498546 O\n0.751454 0.201858 0.056149 O\n0.692894 0.816152 0.136568 O\n0.118107 0.524631 0.721112 O\n0.139211 0.054571 0.757278 O\n0.397302 0.468343 0.553709 O\n0.598171 0.086690 0.370495 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 2.9801998566557337,
"density_atomic": 0.0973088854878102,
"volume": 554.9339069016933,
"volume_molar": 6.188685370108764,
"formula_full": "Ca2 H24 I4 O24",
"formula_reduced": "CaH12(IO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -282.61136989,
"energy_per_atom": -5.233543886851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.12336989,
"band_gap": 4.1318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.352000Z",
"spacegroup": 43
}
]
}