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=-id&page=11489",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11487",
"results": [
{
"id": "mp-1042412",
"created_at": "2022-09-04T14:39:45.239125Z",
"structure_string": "Ca8 Sn8 Bi8 O40\n1.0\n5.519674 0.000000 0.000000\n0.000000 10.562055 0.000000\n0.000000 0.000000 15.892465\nCa Sn Bi O\n8 8 8 40\ndirect\n0.542954 0.368826 0.568769 Ca\n0.042954 0.131174 0.568769 Ca\n0.042954 0.631174 0.931231 Ca\n0.957046 0.368826 0.068769 Ca\n0.457046 0.131174 0.068769 Ca\n0.957046 0.868826 0.431231 Ca\n0.457046 0.631174 0.431231 Ca\n0.542954 0.868826 0.931231 Ca\n0.037915 0.380083 0.430049 Sn\n0.462085 0.880083 0.569951 Sn\n0.962085 0.619917 0.569951 Sn\n0.537915 0.119917 0.430049 Sn\n0.962085 0.119917 0.930049 Sn\n0.037915 0.880083 0.069951 Sn\n0.462085 0.380083 0.930049 Sn\n0.537915 0.619917 0.069951 Sn\n0.970724 0.852629 0.754626 Bi\n0.029276 0.147371 0.245374 Bi\n0.529276 0.352629 0.245374 Bi\n0.029276 0.647371 0.254626 Bi\n0.470724 0.147371 0.745374 Bi\n0.470724 0.647371 0.754626 Bi\n0.529276 0.852629 0.254626 Bi\n0.970724 0.352629 0.745374 Bi\n0.874373 0.310661 0.316609 O\n0.222249 0.995736 0.973453 O\n0.277751 0.495736 0.026547 O\n0.266510 0.780277 0.833399 O\n0.233490 0.280277 0.166601 O\n0.874373 0.810661 0.183391 O\n0.233490 0.780277 0.333399 O\n0.625627 0.810661 0.683391 O\n0.222249 0.495736 0.526547 O\n0.125627 0.689339 0.683391 O\n0.625627 0.310661 0.816609 O\n0.794356 0.243769 0.477839 O\n0.722249 0.004264 0.526547 O\n0.733490 0.719723 0.333399 O\n0.239227 0.988646 0.161182 O\n0.722249 0.504264 0.973453 O\n0.125627 0.189339 0.816609 O\n0.766510 0.219723 0.666601 O\n0.294356 0.756231 0.022161 O\n0.277751 0.995736 0.473453 O\n0.205644 0.756231 0.522161 O\n0.760773 0.011354 0.838818 O\n0.733490 0.219723 0.166601 O\n0.739227 0.011354 0.338818 O\n0.205644 0.256231 0.977839 O\n0.294356 0.256231 0.477839 O\n0.777751 0.504264 0.473453 O\n0.777751 0.004264 0.026547 O\n0.739227 0.511354 0.161182 O\n0.705644 0.743769 0.522161 O\n0.705644 0.243769 0.977839 O\n0.794356 0.743769 0.022161 O\n0.760773 0.511354 0.661182 O\n0.766510 0.719723 0.833399 O\n0.266510 0.280277 0.666601 O\n0.239227 0.488646 0.338818 O\n0.260773 0.488646 0.838818 O\n0.374373 0.189339 0.316609 O\n0.260773 0.988646 0.661182 O\n0.374373 0.689339 0.183391 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sn",
"density": 6.4200217469314165,
"density_atomic": 0.06907594853133885,
"volume": 926.5164121628246,
"volume_molar": 8.718144141397977,
"formula_full": "Ca8 Sn8 Bi8 O40",
"formula_reduced": "CaSnBiO5",
"formula_anonymous": "ABCD5",
"energy": -413.66875618,
"energy_per_atom": -6.4635743153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.18875618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.694000Z",
"spacegroup": 61
},
{
"id": "mp-1042409",
"created_at": "2022-09-04T14:44:16.593684Z",
"structure_string": "Ta8 Bi8 O40\n1.0\n6.163462 0.000000 0.000000\n0.000000 11.909748 0.000000\n0.000000 0.000000 16.072634\nTa Bi O\n8 8 40\ndirect\n0.979600 0.397781 0.615738 Ta\n0.520400 0.897781 0.384263 Ta\n0.020400 0.602219 0.384263 Ta\n0.479600 0.102219 0.615738 Ta\n0.020400 0.102219 0.115737 Ta\n0.979600 0.897781 0.884262 Ta\n0.520400 0.397781 0.115737 Ta\n0.479600 0.602219 0.884262 Ta\n0.919698 0.817944 0.206370 Bi\n0.080302 0.182056 0.793630 Bi\n0.580302 0.317944 0.793630 Bi\n0.080302 0.682056 0.706370 Bi\n0.419698 0.182056 0.293630 Bi\n0.419698 0.682056 0.206370 Bi\n0.580302 0.817944 0.706370 Bi\n0.919698 0.317944 0.293630 Bi\n0.877361 0.293476 0.703806 O\n0.259690 0.044355 0.068964 O\n0.240310 0.544355 0.931036 O\n0.225444 0.799400 0.145104 O\n0.274556 0.299400 0.854896 O\n0.877361 0.793476 0.796194 O\n0.274556 0.799400 0.645104 O\n0.622639 0.793476 0.296194 O\n0.259690 0.544355 0.431036 O\n0.122639 0.706524 0.296194 O\n0.622639 0.293476 0.203806 O\n0.636814 0.177285 0.538247 O\n0.759690 0.955645 0.431036 O\n0.774556 0.700600 0.645104 O\n0.154768 0.012867 0.831032 O\n0.759690 0.455645 0.068964 O\n0.122639 0.206524 0.203806 O\n0.725444 0.200600 0.354896 O\n0.136814 0.822715 0.961753 O\n0.240310 0.044355 0.568964 O\n0.363186 0.822715 0.461753 O\n0.845232 0.987133 0.168968 O\n0.774556 0.200600 0.854896 O\n0.654768 0.987133 0.668968 O\n0.363186 0.322715 0.038247 O\n0.136814 0.322715 0.538247 O\n0.740310 0.455645 0.568964 O\n0.740310 0.955645 0.931036 O\n0.654768 0.487133 0.831032 O\n0.863186 0.677285 0.461753 O\n0.863186 0.177285 0.038247 O\n0.636814 0.677285 0.961753 O\n0.845232 0.487133 0.331032 O\n0.725444 0.700600 0.145104 O\n0.225444 0.299400 0.354896 O\n0.154768 0.512867 0.668968 O\n0.345232 0.512867 0.168968 O\n0.377361 0.206524 0.703806 O\n0.345232 0.012867 0.331032 O\n0.377361 0.706524 0.796194 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 5.291192269605547,
"density_atomic": 0.047465020934306976,
"volume": 1179.8161866926318,
"volume_molar": 12.687534191409764,
"formula_full": "Ta8 Bi8 O40",
"formula_reduced": "TaBiO5",
"formula_anonymous": "ABC5",
"energy": -426.33857956,
"energy_per_atom": -7.613188920714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.85857956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4581909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.085000Z",
"spacegroup": 61
},
{
"id": "mp-1042407",
"created_at": "2022-09-04T14:47:01.367891Z",
"structure_string": "Cu6 W12 O42\n1.0\n9.325025 0.000000 0.000000\n0.000000 10.686638 0.000000\n0.000000 0.648605 11.799476\nCu W O\n6 12 42\ndirect\n0.932158 0.412073 0.195126 Cu\n0.067842 0.587927 0.804874 Cu\n0.430292 0.250000 0.500000 Cu\n0.932158 0.087927 0.804874 Cu\n0.569708 0.750000 0.500000 Cu\n0.067842 0.912073 0.195126 Cu\n0.208618 0.290828 0.840972 W\n0.752123 0.381077 0.831654 W\n0.247877 0.881077 0.831654 W\n0.791382 0.790828 0.840972 W\n0.297027 0.961368 0.531607 W\n0.752123 0.118923 0.168346 W\n0.702973 0.461368 0.531607 W\n0.247877 0.618923 0.168346 W\n0.297027 0.538632 0.468393 W\n0.702973 0.038632 0.468393 W\n0.791382 0.709172 0.159028 W\n0.208618 0.209172 0.159028 W\n0.792327 0.957797 0.803308 O\n0.791399 0.284984 0.166514 O\n0.820042 0.750000 0.000000 O\n0.869631 0.102460 0.497792 O\n0.360832 0.589653 0.055283 O\n0.928630 0.712791 0.761605 O\n0.334388 0.937710 0.690432 O\n0.130369 0.602460 0.497792 O\n0.713575 0.874589 0.516662 O\n0.360832 0.910347 0.944717 O\n0.713575 0.625411 0.483338 O\n0.433065 0.877980 0.453301 O\n0.917633 0.031845 0.150404 O\n0.071370 0.212791 0.761605 O\n0.665612 0.062290 0.309568 O\n0.334388 0.562290 0.309568 O\n0.928630 0.787209 0.238395 O\n0.639168 0.410347 0.944717 O\n0.207673 0.457797 0.803308 O\n0.566935 0.122020 0.546699 O\n0.374283 0.267039 0.201582 O\n0.286425 0.125411 0.483338 O\n0.082367 0.531845 0.150404 O\n0.286425 0.374589 0.516662 O\n0.869631 0.397540 0.502208 O\n0.566935 0.377980 0.453301 O\n0.130369 0.897540 0.502208 O\n0.625717 0.767039 0.201582 O\n0.625717 0.732961 0.798418 O\n0.082367 0.968155 0.849596 O\n0.071370 0.287209 0.238395 O\n0.792327 0.542203 0.196692 O\n0.179958 0.250000 0.000000 O\n0.208601 0.784984 0.166514 O\n0.639168 0.089653 0.055283 O\n0.917633 0.468155 0.849596 O\n0.207673 0.042203 0.196692 O\n0.791399 0.215016 0.833486 O\n0.433065 0.622020 0.546699 O\n0.665612 0.437710 0.690432 O\n0.208601 0.715016 0.833486 O\n0.374283 0.232961 0.798418 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W",
"density": 4.6028170560710056,
"density_atomic": 0.05102669335760722,
"volume": 1175.8551466289557,
"volume_molar": 11.801942010616685,
"formula_full": "Cu6 W12 O42",
"formula_reduced": "CuW2O7",
"formula_anonymous": "AB2C7",
"energy": -490.0602618500001,
"energy_per_atom": -8.167671030833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.95026185,
"band_gap": 0.3526000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.498000Z",
"spacegroup": 13
},
{
"id": "mp-1042404",
"created_at": "2022-09-04T14:46:08.890109Z",
"structure_string": "Mg8 Ag8 Bi8 O40\n1.0\n5.334612 0.000000 0.000000\n0.000000 10.204921 0.000000\n0.000000 0.000000 15.481652\nMg Ag Bi O\n8 8 8 40\ndirect\n0.561080 0.368396 0.566921 Mg\n0.061080 0.131604 0.566921 Mg\n0.061080 0.631604 0.933079 Mg\n0.938920 0.368396 0.066921 Mg\n0.438920 0.131604 0.066921 Mg\n0.938920 0.868396 0.433079 Mg\n0.438920 0.631604 0.433079 Mg\n0.561080 0.868396 0.933079 Mg\n0.049597 0.384271 0.423704 Ag\n0.450403 0.884271 0.576296 Ag\n0.950403 0.615729 0.576296 Ag\n0.549597 0.115729 0.423704 Ag\n0.950403 0.115729 0.923704 Ag\n0.049597 0.884271 0.076296 Ag\n0.450403 0.384271 0.923704 Ag\n0.549597 0.615729 0.076296 Ag\n0.999290 0.858191 0.754574 Bi\n0.000710 0.141809 0.245426 Bi\n0.500710 0.358191 0.245426 Bi\n0.000710 0.641809 0.254574 Bi\n0.499290 0.141809 0.745426 Bi\n0.499290 0.641809 0.754574 Bi\n0.500710 0.858191 0.254574 Bi\n0.999290 0.358191 0.745426 Bi\n0.837971 0.306281 0.323177 O\n0.265659 0.979777 0.985427 O\n0.234341 0.479777 0.014573 O\n0.315395 0.796784 0.833344 O\n0.184605 0.296784 0.166656 O\n0.837971 0.806281 0.176823 O\n0.184605 0.796784 0.333344 O\n0.662029 0.806281 0.676823 O\n0.265659 0.479777 0.514573 O\n0.162029 0.693719 0.676823 O\n0.662029 0.306281 0.823177 O\n0.851267 0.269729 0.502541 O\n0.765659 0.020223 0.514573 O\n0.684605 0.703216 0.333344 O\n0.254025 0.002417 0.163259 O\n0.765659 0.520223 0.985427 O\n0.162029 0.193719 0.823177 O\n0.815395 0.203216 0.666656 O\n0.351267 0.730271 0.997459 O\n0.234341 0.979777 0.485427 O\n0.148733 0.730271 0.497459 O\n0.745975 0.997583 0.836741 O\n0.684605 0.203216 0.166656 O\n0.754025 0.997583 0.336741 O\n0.148733 0.230271 0.002541 O\n0.351267 0.230271 0.502541 O\n0.734341 0.520223 0.485427 O\n0.734341 0.020223 0.014573 O\n0.754025 0.497583 0.163259 O\n0.648733 0.769729 0.497459 O\n0.648733 0.269729 0.002541 O\n0.851267 0.769729 0.997459 O\n0.745975 0.497583 0.663259 O\n0.815395 0.703216 0.833344 O\n0.315395 0.296784 0.666656 O\n0.254025 0.502417 0.336741 O\n0.245975 0.502417 0.836741 O\n0.337971 0.193719 0.323177 O\n0.245975 0.002417 0.663259 O\n0.337971 0.693719 0.176823 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-Mg-O",
"density": 6.6381448148744235,
"density_atomic": 0.07593643219171996,
"volume": 842.8102052308234,
"volume_molar": 7.930502640413293,
"formula_full": "Mg8 Ag8 Bi8 O40",
"formula_reduced": "MgAgBiO5",
"formula_anonymous": "ABCD5",
"energy": -347.87416412000005,
"energy_per_atom": -5.435533814375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.39416412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6416939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.591000Z",
"spacegroup": 61
},
{
"id": "mp-1042403",
"created_at": "2022-09-04T14:44:59.468524Z",
"structure_string": "Ca6 Cr12 Cu6 O42\n1.0\n8.970883 0.000000 0.000000\n0.000000 10.174264 -0.407395\n0.000000 -0.075667 10.351855\nCa Cr Cu O\n6 12 6 42\ndirect\n0.442333 0.176525 0.567088 Ca\n0.931629 0.500000 0.750000 Ca\n0.442333 0.823475 0.932912 Ca\n0.068371 0.500000 0.250000 Ca\n0.557667 0.823475 0.432912 Ca\n0.557667 0.176525 0.067088 Ca\n0.208036 0.163083 0.289864 Cr\n0.746769 0.164502 0.381431 Cr\n0.253231 0.164502 0.881431 Cr\n0.791964 0.163083 0.789864 Cr\n0.289189 0.475884 0.960266 Cr\n0.746769 0.835498 0.118569 Cr\n0.710811 0.475884 0.460266 Cr\n0.253231 0.835498 0.618569 Cr\n0.289189 0.524116 0.539734 Cr\n0.710811 0.524116 0.039734 Cr\n0.791964 0.836917 0.710136 Cr\n0.208036 0.836917 0.210136 Cr\n0.941967 0.807228 0.409957 Cu\n0.058033 0.192772 0.590043 Cu\n0.448061 0.500000 0.250000 Cu\n0.941967 0.192772 0.090043 Cu\n0.551939 0.500000 0.750000 Cu\n0.058033 0.807228 0.909957 Cu\n0.788335 0.189527 0.955115 O\n0.769702 0.827097 0.281382 O\n0.853865 0.000000 0.750000 O\n0.877907 0.510737 0.103858 O\n0.381803 0.945872 0.569327 O\n0.922591 0.263451 0.718378 O\n0.356016 0.309518 0.936150 O\n0.122093 0.510737 0.603858 O\n0.712243 0.487731 0.876779 O\n0.381803 0.054128 0.930673 O\n0.712243 0.512269 0.623221 O\n0.415110 0.571798 0.879652 O\n0.909466 0.854741 0.040604 O\n0.077409 0.263451 0.218378 O\n0.643984 0.690482 0.063850 O\n0.356016 0.690482 0.563850 O\n0.922591 0.736549 0.781622 O\n0.618197 0.054128 0.430673 O\n0.211665 0.189527 0.455115 O\n0.584890 0.428202 0.120348 O\n0.374289 0.812687 0.273602 O\n0.287757 0.512269 0.123221 O\n0.090534 0.854741 0.540604 O\n0.287757 0.487731 0.376779 O\n0.877907 0.489263 0.396142 O\n0.584890 0.571798 0.379652 O\n0.122093 0.489263 0.896142 O\n0.625711 0.812687 0.773602 O\n0.625711 0.187313 0.726398 O\n0.090534 0.145259 0.959396 O\n0.077409 0.736549 0.281622 O\n0.788335 0.810473 0.544885 O\n0.146135 0.000000 0.250000 O\n0.230298 0.827097 0.781382 O\n0.618197 0.945872 0.069327 O\n0.909466 0.145259 0.459396 O\n0.211665 0.810473 0.044885 O\n0.769702 0.172903 0.218618 O\n0.415110 0.428202 0.620348 O\n0.643984 0.309518 0.436150 O\n0.230298 0.172903 0.718618 O\n0.374289 0.187313 0.226398 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-O",
"density": 3.3712749976801204,
"density_atomic": 0.06987385280304194,
"volume": 944.5593358940515,
"volume_molar": 8.618589813524391,
"formula_full": "Ca6 Cr12 Cu6 O42",
"formula_reduced": "CaCr2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -488.86751290000007,
"energy_per_atom": -7.407083528787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.0255129,
"band_gap": 0.2863,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.289000Z",
"spacegroup": 13
},
{
"id": "mp-1042399",
"created_at": "2022-09-04T14:39:46.700049Z",
"structure_string": "Mg4 Cu4 As8 O28\n1.0\n8.496964 0.000000 0.000000\n0.000000 7.209866 0.000000\n0.000000 3.716747 9.042058\nMg Cu As O\n4 4 8 28\ndirect\n0.073409 0.732534 0.898688 Mg\n0.573409 0.267466 0.601312 Mg\n0.926591 0.267466 0.101312 Mg\n0.426591 0.732534 0.398688 Mg\n0.941714 0.201621 0.669296 Cu\n0.441714 0.798379 0.830704 Cu\n0.058286 0.798379 0.330704 Cu\n0.558286 0.201621 0.169296 Cu\n0.773972 0.560796 0.753981 As\n0.273972 0.439204 0.746019 As\n0.226028 0.439204 0.246019 As\n0.726028 0.560796 0.253981 As\n0.722057 0.965051 0.964488 As\n0.222057 0.034949 0.535512 As\n0.277943 0.034949 0.035512 As\n0.777943 0.965051 0.464488 As\n0.725622 0.141443 0.043880 O\n0.225622 0.858557 0.456120 O\n0.274378 0.858557 0.956120 O\n0.774378 0.141443 0.543880 O\n0.589188 0.636300 0.770976 O\n0.089188 0.363700 0.729024 O\n0.410812 0.363700 0.229024 O\n0.910812 0.636300 0.270976 O\n0.900806 0.528482 0.895684 O\n0.400806 0.471518 0.604316 O\n0.099194 0.471518 0.104316 O\n0.599194 0.528482 0.395684 O\n0.864953 0.743397 0.594750 O\n0.364953 0.256603 0.905250 O\n0.135047 0.256603 0.405250 O\n0.635047 0.743397 0.094750 O\n0.917050 0.011975 0.327687 O\n0.417050 0.988025 0.172313 O\n0.082950 0.988025 0.672313 O\n0.582950 0.011975 0.827687 O\n0.736653 0.356556 0.202983 O\n0.236653 0.643444 0.297017 O\n0.263347 0.643444 0.797017 O\n0.763347 0.356556 0.702983 O\n0.597814 0.929773 0.406291 O\n0.097814 0.070227 0.093709 O\n0.402186 0.070227 0.593709 O\n0.902186 0.929773 0.906291 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Mg-O",
"density": 4.1930886275783,
"density_atomic": 0.07943180227479735,
"volume": 553.9343026333498,
"volume_molar": 7.581523505114707,
"formula_full": "Mg4 Cu4 As8 O28",
"formula_reduced": "MgCuAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -278.28716198,
"energy_per_atom": -6.324708226818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.05116198,
"band_gap": 0.0914000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.826000Z",
"spacegroup": 14
},
{
"id": "mp-1042395",
"created_at": "2022-09-04T14:45:16.625242Z",
"structure_string": "Mg4 Ti6 O16\n1.0\n2.977543 -5.157255 0.000000\n2.977543 5.157255 0.000000\n0.000000 0.000000 9.508255\nMg Ti O\n4 6 16\ndirect\n0.666667 0.333333 0.022841 Mg\n0.333333 0.666667 0.522841 Mg\n0.666667 0.333333 0.418025 Mg\n0.333333 0.666667 0.918025 Mg\n0.673881 0.836941 0.244181 Ti\n0.836941 0.163059 0.744181 Ti\n0.163059 0.326119 0.244181 Ti\n0.836941 0.673881 0.744181 Ti\n0.326119 0.163059 0.744181 Ti\n0.163059 0.836941 0.244181 Ti\n0.836183 0.163817 0.146376 O\n0.672366 0.836183 0.646376 O\n0.163817 0.327634 0.646376 O\n0.836183 0.672366 0.146376 O\n0.327634 0.163817 0.146376 O\n0.163817 0.836183 0.646376 O\n0.518872 0.481128 0.866212 O\n0.037743 0.518872 0.366212 O\n0.481128 0.962257 0.366212 O\n0.518872 0.037743 0.866212 O\n0.000000 0.000000 0.350980 O\n0.000000 0.000000 0.850980 O\n0.333333 0.666667 0.131349 O\n0.962257 0.481128 0.866212 O\n0.481128 0.518872 0.366212 O\n0.666667 0.333333 0.631349 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.641676520595775,
"density_atomic": 0.08903604990188085,
"volume": 292.01654867497393,
"volume_molar": 6.763710616808018,
"formula_full": "Mg4 Ti6 O16",
"formula_reduced": "Mg2Ti3O8",
"formula_anonymous": "A2B3C8",
"energy": -220.29775037,
"energy_per_atom": -8.472990398846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.30575037,
"band_gap": 2.6527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.980000Z",
"spacegroup": 186
},
{
"id": "mp-1042392",
"created_at": "2022-09-04T14:46:11.885359Z",
"structure_string": "Mg8 Bi8 Sb8 O40\n1.0\n5.230606 0.000000 0.000000\n0.000000 10.358259 0.000000\n0.000000 0.000000 16.094116\nMg Bi Sb O\n8 8 8 40\ndirect\n0.533664 0.382530 0.560843 Mg\n0.033664 0.117470 0.560843 Mg\n0.033664 0.617470 0.939157 Mg\n0.966336 0.382530 0.060843 Mg\n0.466336 0.117470 0.060843 Mg\n0.966336 0.882530 0.439157 Mg\n0.466336 0.617470 0.439157 Mg\n0.533664 0.882530 0.939157 Mg\n0.013418 0.859906 0.775779 Bi\n0.986582 0.140094 0.224221 Bi\n0.486582 0.359906 0.224221 Bi\n0.986582 0.640094 0.275779 Bi\n0.513418 0.140094 0.724221 Bi\n0.513418 0.640094 0.775779 Bi\n0.486582 0.859906 0.275779 Bi\n0.013418 0.359906 0.724221 Bi\n0.008809 0.372779 0.415950 Sb\n0.491191 0.872779 0.584050 Sb\n0.991191 0.627221 0.584050 Sb\n0.508809 0.127221 0.415950 Sb\n0.991191 0.127221 0.915950 Sb\n0.008809 0.872779 0.084050 Sb\n0.491191 0.372779 0.915950 Sb\n0.508809 0.627221 0.084050 Sb\n0.872089 0.322319 0.307686 O\n0.248149 0.019297 0.965956 O\n0.251851 0.519297 0.034044 O\n0.325952 0.782632 0.852743 O\n0.174048 0.282632 0.147257 O\n0.872089 0.822319 0.192314 O\n0.174048 0.782632 0.352743 O\n0.627911 0.822319 0.692314 O\n0.248149 0.519297 0.534044 O\n0.127911 0.677681 0.692314 O\n0.627911 0.322319 0.807686 O\n0.799938 0.220527 0.469948 O\n0.748149 0.980703 0.534044 O\n0.674048 0.717368 0.352743 O\n0.228376 0.004049 0.135890 O\n0.748149 0.480703 0.965956 O\n0.127911 0.177681 0.807686 O\n0.825952 0.217368 0.647257 O\n0.299938 0.779473 0.030052 O\n0.251851 0.019297 0.465956 O\n0.200062 0.779473 0.530052 O\n0.771624 0.995951 0.864110 O\n0.674048 0.217368 0.147257 O\n0.728376 0.995951 0.364110 O\n0.200062 0.279473 0.969948 O\n0.299938 0.279473 0.469948 O\n0.751851 0.480703 0.465956 O\n0.751851 0.980703 0.034044 O\n0.728376 0.495951 0.135890 O\n0.700062 0.720527 0.530052 O\n0.700062 0.220527 0.969948 O\n0.799938 0.720527 0.030052 O\n0.771624 0.495951 0.635890 O\n0.825952 0.717368 0.852743 O\n0.325952 0.282632 0.647257 O\n0.228376 0.504049 0.364110 O\n0.271624 0.504049 0.864110 O\n0.372089 0.177681 0.307686 O\n0.271624 0.004049 0.635890 O\n0.372089 0.677681 0.192314 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Mg-O-Sb",
"density": 6.627729417899404,
"density_atomic": 0.07339628410945911,
"volume": 871.9787490134239,
"volume_molar": 8.204966822324296,
"formula_full": "Mg8 Bi8 Sb8 O40",
"formula_reduced": "MgBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -407.13341514,
"energy_per_atom": -6.3614596115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.65341514,
"band_gap": 1.3769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.037000Z",
"spacegroup": 61
},
{
"id": "mp-1042391",
"created_at": "2022-09-04T14:40:01.503459Z",
"structure_string": "Mg8 Ti8 Bi8 O40\n1.0\n5.267421 0.000000 0.000000\n0.000000 10.457572 0.000000\n0.000000 0.000000 15.228181\nMg Ti Bi O\n8 8 8 40\ndirect\n0.492297 0.367624 0.547973 Mg\n0.992297 0.132376 0.547973 Mg\n0.992297 0.632376 0.952027 Mg\n0.007703 0.367624 0.047973 Mg\n0.507703 0.132376 0.047973 Mg\n0.007703 0.867624 0.452027 Mg\n0.507703 0.632376 0.452027 Mg\n0.492297 0.867624 0.952027 Mg\n0.997140 0.382976 0.419617 Ti\n0.502860 0.882976 0.580383 Ti\n0.002860 0.617024 0.580383 Ti\n0.497140 0.117024 0.419617 Ti\n0.002860 0.117024 0.919617 Ti\n0.997140 0.882976 0.080383 Ti\n0.502860 0.382976 0.919617 Ti\n0.497140 0.617024 0.080383 Ti\n0.011591 0.857257 0.761587 Bi\n0.988409 0.142743 0.238413 Bi\n0.488409 0.357257 0.238413 Bi\n0.988409 0.642743 0.261587 Bi\n0.511591 0.142743 0.738413 Bi\n0.511591 0.642743 0.761587 Bi\n0.488409 0.857257 0.261587 Bi\n0.011591 0.357257 0.738413 Bi\n0.829970 0.304327 0.319936 O\n0.254818 0.023511 0.969345 O\n0.245182 0.523511 0.030655 O\n0.346237 0.799102 0.836169 O\n0.153763 0.299102 0.163831 O\n0.829970 0.804327 0.180064 O\n0.153763 0.799102 0.336169 O\n0.670030 0.804327 0.680064 O\n0.254818 0.523511 0.530655 O\n0.170030 0.695673 0.680064 O\n0.670030 0.304327 0.819936 O\n0.687436 0.221652 0.486080 O\n0.754818 0.976489 0.530655 O\n0.653763 0.700898 0.336169 O\n0.209309 0.992649 0.154167 O\n0.754818 0.476489 0.969345 O\n0.170030 0.195673 0.819936 O\n0.846237 0.200898 0.663831 O\n0.187436 0.778348 0.013920 O\n0.245182 0.023511 0.469345 O\n0.312564 0.778348 0.513920 O\n0.790691 0.007351 0.845833 O\n0.653763 0.200898 0.163831 O\n0.709309 0.007351 0.345833 O\n0.312564 0.278348 0.986080 O\n0.187436 0.278348 0.486080 O\n0.745182 0.476489 0.469345 O\n0.745182 0.976489 0.030655 O\n0.709309 0.507351 0.154167 O\n0.812564 0.721652 0.513920 O\n0.812564 0.221652 0.986080 O\n0.687436 0.721652 0.013920 O\n0.790691 0.507351 0.654167 O\n0.846237 0.700898 0.836169 O\n0.346237 0.299102 0.663831 O\n0.209309 0.492649 0.345833 O\n0.290691 0.492649 0.845833 O\n0.329970 0.195673 0.319936 O\n0.290691 0.992649 0.654167 O\n0.329970 0.695673 0.180064 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Ti",
"density": 5.719381388367921,
"density_atomic": 0.07629622487043553,
"volume": 838.8357367442926,
"volume_molar": 7.893104501863178,
"formula_full": "Mg8 Ti8 Bi8 O40",
"formula_reduced": "MgTiBiO5",
"formula_anonymous": "ABCD5",
"energy": -466.87196068,
"energy_per_atom": -7.294874385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.39196068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.839000Z",
"spacegroup": 61
},
{
"id": "mp-1042388",
"created_at": "2022-09-04T14:42:17.742881Z",
"structure_string": "Bi8 Sb8 O40\n1.0\n5.817408 0.000000 0.000000\n0.000000 10.715522 0.000000\n0.000000 0.000000 16.760329\nBi Sb O\n8 8 40\ndirect\n0.941932 0.838394 0.802184 Bi\n0.058068 0.161606 0.197816 Bi\n0.558068 0.338394 0.197816 Bi\n0.058068 0.661606 0.302184 Bi\n0.441932 0.161606 0.697816 Bi\n0.441932 0.661606 0.802184 Bi\n0.558068 0.838394 0.302184 Bi\n0.941932 0.338394 0.697816 Bi\n0.971476 0.350207 0.391808 Sb\n0.528524 0.850207 0.608192 Sb\n0.028524 0.649793 0.608192 Sb\n0.471476 0.149793 0.391808 Sb\n0.028524 0.149793 0.891808 Sb\n0.971476 0.850207 0.108192 Sb\n0.528524 0.350207 0.891808 Sb\n0.471476 0.649793 0.108192 Sb\n0.863558 0.290297 0.285499 O\n0.204337 0.023093 0.945878 O\n0.295663 0.523093 0.054122 O\n0.256332 0.800435 0.860726 O\n0.243668 0.300435 0.139274 O\n0.863558 0.790297 0.214501 O\n0.243668 0.800435 0.360726 O\n0.636442 0.790297 0.714501 O\n0.204337 0.523093 0.554122 O\n0.136442 0.709703 0.714501 O\n0.636442 0.290297 0.785499 O\n0.719781 0.241320 0.441550 O\n0.704337 0.976907 0.554122 O\n0.743668 0.699565 0.360726 O\n0.173178 0.977824 0.159361 O\n0.704337 0.476907 0.945878 O\n0.136442 0.209703 0.785499 O\n0.756332 0.199565 0.639274 O\n0.219781 0.758680 0.058450 O\n0.295663 0.023093 0.445878 O\n0.280219 0.758680 0.558450 O\n0.826822 0.022176 0.840639 O\n0.743668 0.199565 0.139274 O\n0.673178 0.022176 0.340639 O\n0.280219 0.258680 0.941550 O\n0.219781 0.258680 0.441550 O\n0.795663 0.476907 0.445878 O\n0.795663 0.976907 0.054122 O\n0.673178 0.522176 0.159361 O\n0.780219 0.741320 0.558450 O\n0.780219 0.241320 0.941550 O\n0.719781 0.741320 0.058450 O\n0.826822 0.522176 0.659361 O\n0.756332 0.699565 0.860726 O\n0.256332 0.300435 0.639274 O\n0.173178 0.477824 0.340639 O\n0.326822 0.477824 0.840639 O\n0.363558 0.209703 0.285499 O\n0.326822 0.977824 0.659361 O\n0.363558 0.709703 0.214501 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb",
"density": 5.22249386624275,
"density_atomic": 0.05359973363548917,
"volume": 1044.7813114302787,
"volume_molar": 11.235393072947383,
"formula_full": "Bi8 Sb8 O40",
"formula_reduced": "BiSbO5",
"formula_anonymous": "ABC5",
"energy": -327.70705439,
"energy_per_atom": -5.851911685535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.22705439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0037909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.338000Z",
"spacegroup": 61
},
{
"id": "mp-1042385",
"created_at": "2022-09-04T14:48:20.946401Z",
"structure_string": "Bi4 As8 O28\n1.0\n9.916377 0.000000 0.000000\n0.000000 7.597613 0.000000\n0.000000 3.389105 9.606236\nBi As O\n4 8 28\ndirect\n0.933704 0.186912 0.709895 Bi\n0.433704 0.813088 0.790105 Bi\n0.066296 0.813088 0.290105 Bi\n0.566296 0.186912 0.209895 Bi\n0.749195 0.590459 0.745049 As\n0.249195 0.409541 0.754951 As\n0.250805 0.409541 0.254951 As\n0.750805 0.590459 0.245049 As\n0.710347 0.966604 0.966530 As\n0.210347 0.033396 0.533470 As\n0.289653 0.033396 0.033470 As\n0.789653 0.966604 0.466530 As\n0.692244 0.137079 0.041367 O\n0.192244 0.862921 0.458633 O\n0.307756 0.862921 0.958633 O\n0.807756 0.137079 0.541367 O\n0.576247 0.627199 0.727984 O\n0.076247 0.372801 0.772016 O\n0.423753 0.372801 0.272016 O\n0.923753 0.627199 0.227984 O\n0.819596 0.621666 0.883726 O\n0.319596 0.378334 0.616274 O\n0.180404 0.378334 0.116274 O\n0.680404 0.621666 0.383726 O\n0.830725 0.748624 0.589004 O\n0.330725 0.251376 0.910996 O\n0.169275 0.251376 0.410996 O\n0.669275 0.748624 0.089004 O\n0.898087 0.993662 0.330807 O\n0.398087 0.006338 0.169193 O\n0.101913 0.006338 0.669193 O\n0.601913 0.993662 0.830807 O\n0.732357 0.379171 0.217967 O\n0.232357 0.620829 0.282033 O\n0.267643 0.620829 0.782033 O\n0.767643 0.379171 0.717967 O\n0.624394 0.979649 0.409232 O\n0.124394 0.020351 0.090768 O\n0.375606 0.020351 0.590768 O\n0.875606 0.979649 0.909232 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 4.320957442630165,
"density_atomic": 0.055268355438371754,
"volume": 723.741455354193,
"volume_molar": 10.896182294975516,
"formula_full": "Bi4 As8 O28",
"formula_reduced": "BiAs2O7",
"formula_anonymous": "AB2C7",
"energy": -249.69343437,
"energy_per_atom": -6.24233585925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.45743437,
"band_gap": 0.0267999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.634000Z",
"spacegroup": 14
},
{
"id": "mp-1042380",
"created_at": "2022-09-04T14:40:32.069319Z",
"structure_string": "Sb4 As8 O28\n1.0\n9.546176 0.000000 0.000000\n0.000000 7.409935 0.000000\n0.000000 3.099595 9.392847\nSb As O\n4 8 28\ndirect\n0.931006 0.196344 0.706652 Sb\n0.431006 0.803656 0.793348 Sb\n0.068994 0.803656 0.293348 Sb\n0.568994 0.196344 0.206652 Sb\n0.749748 0.588613 0.750000 As\n0.249748 0.411387 0.750000 As\n0.250252 0.411387 0.250000 As\n0.750252 0.588613 0.250000 As\n0.708010 0.968275 0.962163 As\n0.208010 0.031725 0.537837 As\n0.291990 0.031725 0.037837 As\n0.791990 0.968275 0.462163 As\n0.682478 0.143283 0.041420 O\n0.182478 0.856717 0.458580 O\n0.317522 0.856717 0.958580 O\n0.817522 0.143283 0.541420 O\n0.568317 0.630927 0.730544 O\n0.068317 0.369073 0.769456 O\n0.431683 0.369073 0.269456 O\n0.931683 0.630927 0.230544 O\n0.823690 0.618093 0.890743 O\n0.323690 0.381907 0.609257 O\n0.176310 0.381907 0.109257 O\n0.676310 0.618093 0.390743 O\n0.830107 0.749410 0.588043 O\n0.330107 0.250590 0.911957 O\n0.169893 0.250590 0.411957 O\n0.669893 0.749410 0.088043 O\n0.908024 0.984446 0.326156 O\n0.408024 0.015554 0.173844 O\n0.091976 0.015554 0.673844 O\n0.591976 0.984446 0.826156 O\n0.732212 0.373273 0.214811 O\n0.232212 0.626727 0.285189 O\n0.267788 0.626727 0.785189 O\n0.767788 0.373273 0.714811 O\n0.621480 0.998728 0.393404 O\n0.121480 0.001272 0.106596 O\n0.378520 0.001272 0.606596 O\n0.878520 0.998728 0.893404 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sb",
"As",
"O"
],
"chemical_system": "As-O-Sb",
"density": 3.8348243074996304,
"density_atomic": 0.06020310735328569,
"volume": 664.4175318936744,
"volume_molar": 10.003039751188743,
"formula_full": "Sb4 As8 O28",
"formula_reduced": "SbAs2O7",
"formula_anonymous": "AB2C7",
"energy": -252.99914335,
"energy_per_atom": -6.32497858375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.76314335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.674000Z",
"spacegroup": 14
}
]
}