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=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1750",
"results": [
{
"id": "mp-534838",
"created_at": "2022-09-04T14:45:42.100760Z",
"structure_string": "Ca10 Ta3 Ti4 Al3 Si10 O50\n1.0\n5.480001 0.000000 0.000000\n1.721784 6.919126 0.000000\n1.853591 2.024892 25.032654\nCa Ta Ti Al Si O\n10 3 4 3 10 50\ndirect\n0.145059 0.990051 0.766732 Ca\n0.546256 0.790967 0.567953 Ca\n0.947180 0.588905 0.367526 Ca\n0.341698 0.410140 0.166911 Ca\n0.052820 0.411095 0.632474 Ca\n0.737859 0.217288 0.965078 Ca\n0.453744 0.209033 0.432047 Ca\n0.854941 0.009949 0.233268 Ca\n0.262141 0.782712 0.034922 Ca\n0.658302 0.589860 0.833089 Ca\n0.597609 0.201056 0.699565 Ta\n0.000000 0.000000 0.500000 Ta\n0.402391 0.798944 0.300435 Ta\n0.803637 0.599208 0.100911 Ti\n0.799694 0.102143 0.098755 Ti\n0.196363 0.400792 0.899089 Ti\n0.200306 0.897857 0.901245 Ti\n0.599135 0.699415 0.700674 Al\n0.000000 0.500000 0.500000 Al\n0.400865 0.300585 0.299326 Al\n0.147228 0.520942 0.763478 Si\n0.547747 0.323303 0.562258 Si\n0.948664 0.122650 0.362316 Si\n0.051336 0.877350 0.637684 Si\n0.353211 0.915222 0.162843 Si\n0.452253 0.676697 0.437742 Si\n0.753495 0.711560 0.964501 Si\n0.852772 0.479058 0.236522 Si\n0.246505 0.288440 0.035499 Si\n0.646789 0.084778 0.837157 Si\n0.324567 0.736442 0.651703 O\n0.240594 0.339399 0.723396 O\n0.502556 0.958036 0.713108 O\n0.725387 0.535031 0.451476 O\n0.495482 0.224076 0.623388 O\n0.364430 0.646143 0.761910 O\n0.640943 0.140083 0.523200 O\n0.833233 0.753877 0.638558 O\n0.703574 0.179204 0.776130 O\n0.901743 0.758195 0.512741 O\n0.126769 0.338515 0.250753 O\n0.696262 0.442243 0.686911 O\n0.897141 0.024509 0.423513 O\n0.766054 0.446400 0.561782 O\n0.041964 0.939302 0.323221 O\n0.958036 0.060698 0.676779 O\n0.233946 0.553600 0.438218 O\n0.102859 0.975491 0.576487 O\n0.303738 0.557757 0.313089 O\n0.520434 0.141434 0.049615 O\n0.873231 0.661485 0.749247 O\n0.098257 0.241805 0.487259 O\n0.296426 0.820796 0.223870 O\n0.166767 0.246123 0.361442 O\n0.441919 0.737406 0.123131 O\n0.359057 0.859917 0.476800 O\n0.635570 0.353857 0.238090 O\n0.504518 0.775924 0.376612 O\n0.703332 0.362496 0.113813 O\n0.919527 0.938438 0.851101 O\n0.274613 0.464969 0.548524 O\n0.497444 0.041964 0.286892 O\n0.700102 0.614578 0.024883 O\n0.564333 0.045855 0.162496 O\n0.840203 0.537761 0.923079 O\n0.759406 0.660601 0.276604 O\n0.035996 0.155909 0.036716 O\n0.901652 0.578863 0.175706 O\n0.103161 0.163849 0.913644 O\n0.675433 0.263558 0.348297 O\n0.896839 0.836151 0.086356 O\n0.098348 0.421137 0.824294 O\n0.964004 0.844091 0.963284 O\n0.159797 0.462239 0.076921 O\n0.435667 0.954145 0.837504 O\n0.299898 0.385422 0.975117 O\n0.080473 0.061562 0.148899 O\n0.296668 0.637504 0.886187 O\n0.558081 0.262594 0.876869 O\n0.479566 0.858566 0.950385 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 4.018325244504077,
"density_atomic": 0.08428517896453985,
"volume": 949.158570733501,
"volume_molar": 7.144958145646951,
"formula_full": "Ca10 Ta3 Ti4 Al3 Si10 O50",
"formula_reduced": "Ca10Ta3Ti4Al3(SiO5)10",
"formula_anonymous": "A3B3C4D10E10F50",
"energy": -676.3824247499999,
"energy_per_atom": -8.454780309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.03242475,
"band_gap": 2.8431999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.115000Z",
"spacegroup": 2
},
{
"id": "mp-1221192",
"created_at": "2022-09-04T14:44:07.440952Z",
"structure_string": "Na8 Li2 Nb10 O30\n1.0\n23.492971 -2.762858 0.000000\n23.492971 2.762858 0.000000\n23.168049 0.000000 4.774368\nNa Li Nb O\n8 2 10 30\ndirect\n0.644947 0.644947 0.644947 Na\n0.244697 0.244697 0.244697 Na\n0.844511 0.844511 0.844511 Na\n0.444767 0.444767 0.444767 Na\n0.045071 0.045071 0.045071 Na\n0.944706 0.944706 0.944706 Na\n0.544618 0.544618 0.544618 Na\n0.144556 0.144556 0.144556 Na\n0.742278 0.742278 0.742278 Li\n0.342369 0.342369 0.342369 Li\n0.296984 0.296984 0.296984 Nb\n0.896630 0.896630 0.896630 Nb\n0.496426 0.496426 0.496426 Nb\n0.096264 0.096264 0.096264 Nb\n0.696721 0.696721 0.696721 Nb\n0.997412 0.997412 0.997412 Nb\n0.596795 0.596795 0.596795 Nb\n0.196529 0.196529 0.196529 Nb\n0.796239 0.796239 0.796239 Nb\n0.396930 0.396930 0.396930 Nb\n0.348665 0.151745 0.749366 O\n0.949072 0.751772 0.350131 O\n0.523511 0.380587 0.946990 O\n0.123868 0.980005 0.546439 O\n0.723125 0.580404 0.146169 O\n0.151745 0.749366 0.348665 O\n0.751772 0.350131 0.949072 O\n0.380587 0.946990 0.523511 O\n0.980005 0.546439 0.123868 O\n0.580404 0.146169 0.723125 O\n0.749366 0.348665 0.151745 O\n0.350131 0.949072 0.751772 O\n0.946990 0.523511 0.380587 O\n0.546439 0.123868 0.980005 O\n0.146169 0.723125 0.580404 O\n0.026279 0.444462 0.879001 O\n0.627576 0.044703 0.479063 O\n0.224687 0.646943 0.080388 O\n0.823531 0.246834 0.680239 O\n0.423767 0.846303 0.280004 O\n0.444462 0.879001 0.026279 O\n0.044703 0.479063 0.627576 O\n0.646943 0.080388 0.224687 O\n0.246834 0.680239 0.823531 O\n0.846303 0.280004 0.423767 O\n0.879001 0.026279 0.444462 O\n0.479063 0.627576 0.044703 O\n0.080388 0.224687 0.646943 O\n0.680239 0.823531 0.246834 O\n0.280004 0.423767 0.846303 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Na-Nb-O",
"density": 4.305077239580293,
"density_atomic": 0.08067288920874323,
"volume": 619.7869010321879,
"volume_molar": 7.4648879184400485,
"formula_full": "Na8 Li2 Nb10 O30",
"formula_reduced": "Na4LiNb5O15",
"formula_anonymous": "AB4C5D15",
"energy": -405.78562705,
"energy_per_atom": -8.115712541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.17562705,
"band_gap": 2.8431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.175000Z",
"spacegroup": 146
},
{
"id": "mp-775412",
"created_at": "2022-09-04T14:47:46.893007Z",
"structure_string": "Na4 Li8 V12 O36\n1.0\n4.519217 9.116818 0.000000\n-4.519217 9.116818 0.000000\n0.000000 3.248213 9.527269\nNa Li V O\n4 8 12 36\ndirect\n0.462232 0.206539 0.166561 Na\n0.205305 0.794695 0.000000 Na\n0.793461 0.537768 0.833439 Na\n0.127877 0.872123 0.500000 Na\n0.499130 0.831622 0.336002 Li\n0.853180 0.483763 0.334599 Li\n0.837213 0.831345 0.164303 Li\n0.833902 0.166098 0.000000 Li\n0.168655 0.162787 0.835697 Li\n0.516237 0.146820 0.665401 Li\n0.168378 0.500870 0.663998 Li\n0.505056 0.494944 0.500000 Li\n0.104277 0.088214 0.194888 V\n0.560659 0.914482 0.973735 V\n0.085518 0.439341 0.026265 V\n0.419913 0.770536 0.691083 V\n0.249474 0.226717 0.476737 V\n0.773283 0.750526 0.523263 V\n0.229464 0.580087 0.308917 V\n0.751344 0.105259 0.363306 V\n0.586320 0.558267 0.144259 V\n0.911786 0.895723 0.805112 V\n0.441733 0.413680 0.855741 V\n0.894741 0.248656 0.636694 V\n0.570122 0.723159 0.001569 O\n0.382137 0.078380 0.916134 O\n0.283235 0.922692 0.249924 O\n0.628378 0.570334 0.289995 O\n0.092294 0.280071 0.173174 O\n0.921620 0.617863 0.083866 O\n0.580223 0.942665 0.122347 O\n0.276841 0.429878 0.998431 O\n0.938844 0.915584 0.956951 O\n0.055279 0.243713 0.497968 O\n0.759662 0.711942 0.378657 O\n0.408634 0.048690 0.416821 O\n0.239447 0.389231 0.334620 O\n0.725236 0.085726 0.213715 O\n0.255510 0.948478 0.747864 O\n0.051522 0.744490 0.252136 O\n0.914274 0.274764 0.786285 O\n0.394757 0.568410 0.171089 O\n0.610769 0.760553 0.665380 O\n0.084416 0.061156 0.043049 O\n0.951310 0.591366 0.583179 O\n0.745751 0.382870 0.080554 O\n0.288058 0.240338 0.621343 O\n0.756287 0.944721 0.502032 O\n0.588442 0.285194 0.418792 O\n0.246731 0.606984 0.460939 O\n0.943185 0.094243 0.337115 O\n0.057335 0.419777 0.877653 O\n0.719929 0.907706 0.826826 O\n0.429666 0.371622 0.710005 O\n0.077308 0.716765 0.750076 O\n0.905757 0.056815 0.662885 O\n0.393016 0.753269 0.539061 O\n0.714806 0.411558 0.581208 O\n0.617130 0.254249 0.919446 O\n0.431590 0.605243 0.828911 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.8232446146959034,
"density_atomic": 0.07642691802822385,
"volume": 785.063712471599,
"volume_molar": 7.879606970120228,
"formula_full": "Na4 Li8 V12 O36",
"formula_reduced": "NaLi2V3O9",
"formula_anonymous": "AB2C3D9",
"energy": -451.3840525,
"energy_per_atom": -7.523067541666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.2520525,
"band_gap": 2.8431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.044000Z",
"spacegroup": 5
},
{
"id": "mp-1212996",
"created_at": "2022-09-04T14:41:54.760848Z",
"structure_string": "Gd12 V4 Ge4 O36\n1.0\n6.313255 0.000000 -2.973026\n-6.335085 0.000000 -6.802196\n0.000000 12.367574 0.000000\nGd V Ge O\n12 4 4 36\ndirect\n0.673077 0.622809 0.369226 Gd\n0.326923 0.377191 0.630774 Gd\n0.826923 0.877191 0.869226 Gd\n0.173077 0.122809 0.130774 Gd\n0.239921 0.844863 0.364998 Gd\n0.760079 0.155137 0.635002 Gd\n0.260079 0.655137 0.864998 Gd\n0.739921 0.344863 0.135002 Gd\n0.503753 0.875656 0.106105 Gd\n0.496247 0.124344 0.893895 Gd\n0.996247 0.624344 0.606105 Gd\n0.003753 0.375656 0.393895 Gd\n0.196669 0.979600 0.662909 V\n0.803331 0.020400 0.337091 V\n0.303331 0.520400 0.162909 V\n0.696669 0.479600 0.837091 V\n0.949961 0.758896 0.101389 Ge\n0.050039 0.241104 0.898611 Ge\n0.550039 0.741104 0.601389 Ge\n0.449961 0.258896 0.398611 Ge\n0.899148 0.867179 0.341854 O\n0.100852 0.132821 0.658146 O\n0.600852 0.632821 0.841854 O\n0.399148 0.367179 0.158146 O\n0.659450 0.590065 0.575350 O\n0.340550 0.409935 0.424650 O\n0.840550 0.909935 0.075350 O\n0.159450 0.090065 0.924650 O\n0.168325 0.877768 0.543162 O\n0.831675 0.122232 0.456838 O\n0.331675 0.622232 0.043162 O\n0.668325 0.377768 0.956838 O\n0.785913 0.610172 0.173774 O\n0.214087 0.389828 0.826226 O\n0.714087 0.889828 0.673774 O\n0.285913 0.110172 0.326226 O\n0.075650 0.835476 0.753580 O\n0.924350 0.164524 0.246420 O\n0.424350 0.664524 0.253580 O\n0.575650 0.335476 0.746420 O\n0.998234 0.616027 0.420564 O\n0.001766 0.383973 0.579436 O\n0.501766 0.883973 0.920564 O\n0.498234 0.116027 0.079436 O\n0.177417 0.863808 0.170694 O\n0.822583 0.136192 0.829306 O\n0.322583 0.636192 0.670694 O\n0.677417 0.363808 0.329306 O\n0.561383 0.960705 0.287402 O\n0.438617 0.039295 0.712598 O\n0.938617 0.539295 0.787402 O\n0.061383 0.460705 0.212598 O\n0.495203 0.775824 0.465986 O\n0.504797 0.224176 0.534014 O\n0.004797 0.724176 0.965986 O\n0.995203 0.275824 0.034014 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Gd",
"V",
"Ge",
"O"
],
"chemical_system": "Gd-Ge-O-V",
"density": 6.4272347370601715,
"density_atomic": 0.07329377011919277,
"volume": 764.0485665961913,
"volume_molar": 8.21644288485446,
"formula_full": "Gd12 V4 Ge4 O36",
"formula_reduced": "Gd3VGeO9",
"formula_anonymous": "ABC3D9",
"energy": -582.83687868,
"energy_per_atom": -10.407801405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.30487868,
"band_gap": 2.8429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.922000Z",
"spacegroup": 14
},
{
"id": "mp-27914",
"created_at": "2022-09-04T14:47:58.918735Z",
"structure_string": "Na12 Bi4 O12\n1.0\n-4.889385 4.889385 4.889385\n4.889385 -4.889385 4.889385\n4.889385 4.889385 -4.889385\nNa Bi O\n12 4 12\ndirect\n0.246347 0.721618 0.721618 Na\n0.721618 0.721618 0.246347 Na\n0.721618 0.246347 0.721618 Na\n0.000000 0.524729 0.278382 Na\n0.000000 0.278382 0.524729 Na\n0.753653 0.475271 0.475271 Na\n0.475271 0.475271 0.753653 Na\n0.524729 0.278382 0.000000 Na\n0.278382 0.000000 0.524729 Na\n0.524729 0.000000 0.278382 Na\n0.475271 0.753653 0.475271 Na\n0.278382 0.524729 0.000000 Na\n0.000000 0.714683 0.000000 Bi\n0.000000 0.000000 0.714683 Bi\n0.285317 0.285317 0.285317 Bi\n0.714683 0.000000 0.000000 Bi\n0.484337 0.255967 0.484337 O\n0.255967 0.484337 0.484337 O\n0.484337 0.484337 0.255967 O\n0.515663 0.771631 0.000000 O\n0.771631 0.000000 0.515663 O\n0.515663 0.000000 0.771631 O\n0.228369 0.744033 0.228369 O\n0.771631 0.515663 0.000000 O\n0.000000 0.515663 0.771631 O\n0.228369 0.228369 0.744033 O\n0.744033 0.228369 0.228369 O\n0.000000 0.771631 0.515663 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 4.630571428409891,
"density_atomic": 0.059887382603206564,
"volume": 467.5442268953125,
"volume_molar": 10.055775521031961,
"formula_full": "Na12 Bi4 O12",
"formula_reduced": "Na3BiO3",
"formula_anonymous": "AB3C3",
"energy": -138.96170103,
"energy_per_atom": -4.962917893928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.71770103,
"band_gap": 2.8428000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.852000Z",
"spacegroup": 217
},
{
"id": "mp-550553",
"created_at": "2022-09-04T14:39:19.689735Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n4.246513 0.000000 0.000000\n0.000000 6.291251 0.000000\n0.000000 1.087884 7.583039\nCd Bi Cl O\n2 2 2 4\ndirect\n0.750000 0.846888 0.896192 Cd\n0.250000 0.153112 0.103808 Cd\n0.250000 0.185777 0.601939 Bi\n0.750000 0.814223 0.398061 Bi\n0.250000 0.522408 0.202576 Cl\n0.750000 0.477592 0.797424 Cl\n0.250000 0.990014 0.855658 O\n0.750000 0.009986 0.144342 O\n0.750000 0.046068 0.593748 O\n0.250000 0.953932 0.406252 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 6.374422445951032,
"density_atomic": 0.04936137400176545,
"volume": 202.587553572604,
"volume_molar": 12.200107638382624,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
"energy": -49.16808127,
"energy_per_atom": -4.916808127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.19208127,
"band_gap": 2.8427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.235000Z",
"spacegroup": 11
},
{
"id": "mp-703231",
"created_at": "2022-09-04T14:46:58.396328Z",
"structure_string": "Cd1 Fe2 Sb2 P6 O24\n1.0\n7.805366 -4.262097 0.000000\n7.805366 4.262097 0.000000\n5.478061 0.000000 7.005716\nCd Fe Sb P O\n1 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Cd\n0.147053 0.147053 0.147053 Fe\n0.852947 0.852947 0.852947 Fe\n0.645975 0.645975 0.645975 Sb\n0.354025 0.354025 0.354025 Sb\n0.962917 0.246701 0.541185 P\n0.541185 0.962917 0.246701 P\n0.246701 0.541185 0.962917 P\n0.753299 0.458815 0.037083 P\n0.458815 0.037083 0.753299 P\n0.037083 0.753299 0.458815 P\n0.522668 0.154072 0.237071 O\n0.477720 0.191337 0.547715 O\n0.191337 0.547715 0.477720 O\n0.547715 0.477720 0.191337 O\n0.201384 0.384677 0.991381 O\n0.237071 0.522668 0.154072 O\n0.991381 0.201384 0.384677 O\n0.154072 0.237071 0.522668 O\n0.097133 0.896576 0.255967 O\n0.896576 0.255967 0.097133 O\n0.255967 0.097133 0.896576 O\n0.615323 0.008619 0.798616 O\n0.384677 0.991381 0.201384 O\n0.744033 0.902867 0.103424 O\n0.103424 0.744033 0.902867 O\n0.902867 0.103424 0.744033 O\n0.845928 0.762929 0.477332 O\n0.008619 0.798616 0.615323 O\n0.762929 0.477332 0.845928 O\n0.798616 0.615323 0.008619 O\n0.452285 0.522280 0.808663 O\n0.808663 0.452285 0.522280 O\n0.522280 0.808663 0.452285 O\n0.477332 0.845928 0.762929 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Cd",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cd-Fe-O-P-Sb",
"density": 3.695870969157625,
"density_atomic": 0.07508772029907929,
"volume": 466.12148911423486,
"volume_molar": 8.02014062487637,
"formula_full": "Cd1 Fe2 Sb2 P6 O24",
"formula_reduced": "CdFe2Sb2(PO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -259.73895429000004,
"energy_per_atom": -7.4211129797142865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.73895429,
"band_gap": 2.8426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9753698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.077000Z",
"spacegroup": 148
},
{
"id": "mp-1215732",
"created_at": "2022-09-04T14:42:38.276715Z",
"structure_string": "Zn4 Co4 Te12 O32\n1.0\n-0.000029 -5.303263 0.000040\n-12.680458 -0.000088 2.078459\n0.007794 0.000092 -11.888684\nZn Co Te O\n4 4 12 32\ndirect\n0.789743 0.271036 0.156208 Zn\n0.289758 0.771029 0.156208 Zn\n0.289759 0.228973 0.343791 Zn\n0.789745 0.728969 0.343793 Zn\n0.207500 0.729157 0.848005 Co\n0.207503 0.270837 0.651991 Co\n0.707429 0.229143 0.847999 Co\n0.707428 0.770857 0.651997 Co\n0.858645 0.500000 0.749999 Te\n0.358651 0.000001 0.750000 Te\n0.636109 0.000000 0.250000 Te\n0.136112 0.499996 0.250001 Te\n0.196509 0.362515 0.943992 Te\n0.696570 0.862510 0.943984 Te\n0.696563 0.137493 0.556017 Te\n0.196515 0.637482 0.556009 Te\n0.304520 0.136963 0.051867 Te\n0.804552 0.636965 0.051857 Te\n0.804554 0.363036 0.448145 Te\n0.304526 0.863039 0.448129 Te\n0.916048 0.418430 0.143683 O\n0.416055 0.918431 0.143683 O\n0.416062 0.081572 0.356319 O\n0.916057 0.581569 0.356316 O\n0.579449 0.081268 0.856453 O\n0.079440 0.581288 0.856441 O\n0.079432 0.418702 0.643562 O\n0.579455 0.918738 0.643551 O\n0.489930 0.263919 0.031922 O\n0.989978 0.763927 0.031925 O\n0.989979 0.236074 0.468074 O\n0.489935 0.736081 0.468084 O\n0.018537 0.233830 0.962176 O\n0.518637 0.733810 0.962158 O\n0.518652 0.266195 0.537842 O\n0.018530 0.766166 0.537825 O\n0.380136 0.304464 0.809655 O\n0.880166 0.804470 0.809643 O\n0.880167 0.195527 0.690357 O\n0.380145 0.695534 0.690346 O\n0.122635 0.197126 0.186408 O\n0.622653 0.697132 0.186399 O\n0.622659 0.302869 0.313599 O\n0.122624 0.802878 0.313593 O\n0.885679 0.385723 0.859635 O\n0.385710 0.885697 0.859617 O\n0.385705 0.114307 0.640379 O\n0.885690 0.614274 0.640365 O\n0.611781 0.113384 0.138990 O\n0.111802 0.613388 0.138994 O\n0.111805 0.386613 0.361007 O\n0.611776 0.886612 0.361009 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te-Zn",
"density": 5.2772972103183715,
"density_atomic": 0.06504862563955606,
"volume": 799.4019779624491,
"volume_molar": 9.257906221369781,
"formula_full": "Zn4 Co4 Te12 O32",
"formula_reduced": "ZnCoTe3O8",
"formula_anonymous": "ABC3D8",
"energy": -309.89788211,
"energy_per_atom": -5.959574655961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.36188211,
"band_gap": 2.8426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.536000Z",
"spacegroup": 5
},
{
"id": "mp-559768",
"created_at": "2022-09-04T14:47:19.738814Z",
"structure_string": "La8 Ti8 O28\n1.0\n5.597527 0.000000 0.000000\n0.000000 7.817180 0.000000\n0.000000 1.961199 13.072791\nLa Ti O\n8 8 28\ndirect\n0.351360 0.852784 0.579337 La\n0.851360 0.147216 0.420663 La\n0.305679 0.351007 0.610598 La\n0.262205 0.227198 0.095692 La\n0.255141 0.720443 0.116445 La\n0.805679 0.648993 0.389402 La\n0.755141 0.279557 0.883555 La\n0.762205 0.772802 0.904308 La\n0.800751 0.582697 0.674543 Ti\n0.767934 0.968130 0.119246 Ti\n0.266468 0.527253 0.879039 Ti\n0.795393 0.075720 0.678196 Ti\n0.267934 0.031870 0.880754 Ti\n0.766468 0.472747 0.120961 Ti\n0.300751 0.417303 0.325457 Ti\n0.295393 0.924280 0.321804 Ti\n0.574862 0.122411 0.569832 O\n0.074862 0.877589 0.430168 O\n0.713115 0.826242 0.694840 O\n0.952339 0.028389 0.814774 O\n0.085794 0.403701 0.439026 O\n0.184312 0.272871 0.908633 O\n0.461662 0.107135 0.772974 O\n0.056915 0.085594 0.592673 O\n0.523126 0.473212 0.978691 O\n0.023126 0.526788 0.021309 O\n0.074051 0.617337 0.604226 O\n0.452339 0.971611 0.185226 O\n0.329829 0.672228 0.308166 O\n0.522133 0.037239 0.980857 O\n0.947868 0.562989 0.816422 O\n0.684312 0.727129 0.091367 O\n0.961662 0.892865 0.227026 O\n0.574051 0.382663 0.395774 O\n0.804963 0.223103 0.108064 O\n0.955202 0.493382 0.230168 O\n0.022133 0.962761 0.019143 O\n0.829829 0.327772 0.691834 O\n0.447868 0.437011 0.183578 O\n0.556915 0.914406 0.407327 O\n0.585794 0.596299 0.560974 O\n0.304963 0.776897 0.891936 O\n0.213115 0.173758 0.305160 O\n0.455202 0.506618 0.769832 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 5.6379359449275785,
"density_atomic": 0.07691978278639564,
"volume": 572.024496249384,
"volume_molar": 7.829118260413369,
"formula_full": "La8 Ti8 O28",
"formula_reduced": "La2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -407.67120386,
"energy_per_atom": -9.265254633181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.43520386,
"band_gap": 2.8424,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.520000Z",
"spacegroup": 4
},
{
"id": "mp-768145",
"created_at": "2022-09-04T14:45:52.778096Z",
"structure_string": "Dy6 Ho6 O18\n1.0\n3.211720 -5.562862 0.000000\n3.211720 5.562862 0.000000\n0.000000 0.000000 12.747755\nDy Ho O\n6 6 18\ndirect\n0.333333 0.666667 0.233378 Dy\n0.000000 0.000000 0.264738 Dy\n0.000000 0.000000 0.764738 Dy\n0.333333 0.666667 0.733378 Dy\n0.666667 0.333333 0.733378 Dy\n0.666667 0.333333 0.233378 Dy\n0.000000 0.667273 0.496593 Ho\n0.000000 0.332727 0.996593 Ho\n0.332727 0.332727 0.496593 Ho\n0.667273 0.667273 0.996593 Ho\n0.332727 0.000000 0.996593 Ho\n0.667273 0.000000 0.496593 Ho\n0.000000 0.694490 0.670356 O\n0.000000 0.635092 0.324484 O\n0.000000 0.364908 0.824484 O\n0.000000 0.305510 0.170356 O\n0.333333 0.666667 0.022284 O\n0.000000 0.000000 0.460927 O\n0.333333 0.666667 0.522284 O\n0.000000 0.000000 0.960927 O\n0.305510 0.305510 0.670356 O\n0.364908 0.364908 0.324484 O\n0.305510 0.000000 0.170356 O\n0.635092 0.635092 0.824484 O\n0.694490 0.694490 0.170356 O\n0.364908 0.000000 0.824484 O\n0.666667 0.333333 0.522284 O\n0.666667 0.333333 0.022284 O\n0.635092 0.000000 0.324484 O\n0.694490 0.000000 0.670356 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Dy",
"Ho",
"O"
],
"chemical_system": "Dy-Ho-O",
"density": 8.211602965658575,
"density_atomic": 0.06585997907340489,
"volume": 455.5118362027295,
"volume_molar": 9.14385465152967,
"formula_full": "Dy6 Ho6 O18",
"formula_reduced": "DyHoO3",
"formula_anonymous": "ABC3",
"energy": -262.14559612,
"energy_per_atom": -8.738186537333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.77959612,
"band_gap": 2.8424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.448000Z",
"spacegroup": 185
},
{
"id": "mp-1209293",
"created_at": "2022-09-04T14:45:58.249996Z",
"structure_string": "Pr4 S4 Br4\n1.0\n7.165778 0.000000 0.000000\n0.000000 7.052196 0.000000\n0.000000 1.201106 7.021866\nPr S Br\n4 4 4\ndirect\n0.964670 0.789551 0.319457 Pr\n0.035330 0.210449 0.680543 Pr\n0.464670 0.710449 0.680543 Pr\n0.535330 0.289551 0.319457 Pr\n0.741302 0.992385 0.551930 S\n0.258698 0.007615 0.448070 S\n0.241302 0.507615 0.448070 S\n0.758698 0.492385 0.551930 S\n0.615759 0.711230 0.085285 Br\n0.384241 0.288770 0.914715 Br\n0.115759 0.788770 0.914715 Br\n0.884241 0.211230 0.085285 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"S",
"Br"
],
"chemical_system": "Br-Pr-S",
"density": 4.73344742241379,
"density_atomic": 0.033817460015805226,
"volume": 354.8462833811757,
"volume_molar": 17.807785555702406,
"formula_full": "Pr4 S4 Br4",
"formula_reduced": "PrSBr",
"formula_anonymous": "ABC",
"energy": -70.52820885999999,
"energy_per_atom": -5.877350738333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.38020886,
"band_gap": 2.8424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.627000Z",
"spacegroup": 14
},
{
"id": "mp-29839",
"created_at": "2022-09-04T14:46:19.746796Z",
"structure_string": "Bi8 Se4 O20\n1.0\n2.784876 -8.312151 0.000000\n2.784876 8.312151 0.000000\n0.000000 0.000000 11.613008\nBi Se O\n8 4 20\ndirect\n0.772015 0.272015 0.614386 Bi\n0.272015 0.772015 0.385614 Bi\n0.241812 0.741812 0.871395 Bi\n0.741812 0.241812 0.128605 Bi\n0.901772 0.071329 0.390817 Bi\n0.071329 0.901772 0.609183 Bi\n0.401772 0.571329 0.609183 Bi\n0.571329 0.401772 0.390817 Bi\n0.394015 0.572541 0.143433 Se\n0.572541 0.394015 0.856567 Se\n0.894015 0.072541 0.856567 Se\n0.072541 0.894015 0.143433 Se\n0.125432 0.439611 0.207873 O\n0.439611 0.125432 0.792127 O\n0.625432 0.939611 0.792127 O\n0.939611 0.625432 0.207873 O\n0.561982 0.886845 0.492515 O\n0.886845 0.561982 0.507485 O\n0.061982 0.386845 0.507485 O\n0.386845 0.061982 0.492515 O\n0.135309 0.635309 0.699164 O\n0.635309 0.135309 0.300836 O\n0.545990 0.847631 0.079613 O\n0.847631 0.545990 0.920387 O\n0.173644 0.066617 0.266096 O\n0.066617 0.173644 0.733904 O\n0.673644 0.566617 0.733904 O\n0.566617 0.673644 0.266096 O\n0.265977 0.265977 0.500000 O\n0.765977 0.765977 0.500000 O\n0.347631 0.045990 0.079613 O\n0.045990 0.347631 0.920387 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"Se",
"O"
],
"chemical_system": "Bi-O-Se",
"density": 7.127365328882741,
"density_atomic": 0.059519047286540276,
"volume": 537.6430144444957,
"volume_molar": 10.118005973798335,
"formula_full": "Bi8 Se4 O20",
"formula_reduced": "Bi2SeO5",
"formula_anonymous": "AB2C5",
"energy": -194.62792908,
"energy_per_atom": -6.08212278375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.88792908,
"band_gap": 2.8422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.270000Z",
"spacegroup": 39
}
]
}