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=-nsites&page=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=36",
"results": [
{
"id": "mp-700146",
"created_at": "2022-09-04T14:42:06.875389Z",
"structure_string": "Nd10 Mo64 O108\n1.0\n9.399517 0.000000 0.000000\n0.000000 10.976393 -2.053208\n0.000000 0.051412 24.847191\nNd Mo O\n10 64 108\ndirect\n0.511854 0.862956 0.403708 Nd\n0.955686 0.979784 0.183967 Nd\n0.455686 0.520216 0.316033 Nd\n0.988146 0.362956 0.903708 Nd\n0.544314 0.479784 0.683967 Nd\n0.488146 0.137044 0.596292 Nd\n0.044314 0.020216 0.816033 Nd\n0.500000 0.000000 0.000000 Nd\n0.011854 0.637044 0.096292 Nd\n0.000000 0.500000 0.500000 Nd\n0.861536 0.535462 0.201889 Mo\n0.134914 0.231113 0.323502 Mo\n0.623322 0.982585 0.141186 Mo\n0.360721 0.651995 0.479078 Mo\n0.138027 0.395465 0.230620 Mo\n0.147509 0.628457 0.699653 Mo\n0.123322 0.517415 0.358814 Mo\n0.645831 0.696444 0.113881 Mo\n0.876678 0.482585 0.641186 Mo\n0.377284 0.780016 0.606933 Mo\n0.652988 0.161563 0.828128 Mo\n0.347181 0.365080 0.447200 Mo\n0.857593 0.012299 0.924572 Mo\n0.149051 0.085958 0.422399 Mo\n0.852491 0.371543 0.300347 Mo\n0.637439 0.814343 0.242805 Mo\n0.877284 0.719984 0.893067 Mo\n0.877746 0.960404 0.355344 Mo\n0.354169 0.303556 0.886119 Mo\n0.138464 0.464538 0.798111 Mo\n0.622254 0.460404 0.855344 Mo\n0.350949 0.585958 0.922399 Mo\n0.865086 0.768887 0.676498 Mo\n0.634914 0.268887 0.176498 Mo\n0.647909 0.578598 0.985496 Mo\n0.622716 0.219984 0.393067 Mo\n0.861973 0.604535 0.769380 Mo\n0.377746 0.539596 0.144656 Mo\n0.639279 0.348005 0.520922 Mo\n0.860721 0.848005 0.020922 Mo\n0.862561 0.314343 0.742805 Mo\n0.852091 0.078598 0.485496 Mo\n0.862970 0.784990 0.455458 Mo\n0.652819 0.634920 0.552800 Mo\n0.142407 0.987701 0.075428 Mo\n0.642407 0.512299 0.424572 Mo\n0.361536 0.964538 0.298111 Mo\n0.347012 0.838437 0.171872 Mo\n0.352091 0.421402 0.014504 Mo\n0.854169 0.196444 0.613881 Mo\n0.850949 0.914042 0.577601 Mo\n0.847012 0.661563 0.328128 Mo\n0.147909 0.921402 0.514504 Mo\n0.365086 0.731113 0.823502 Mo\n0.362970 0.715010 0.044542 Mo\n0.122716 0.280016 0.106933 Mo\n0.361973 0.895465 0.730620 Mo\n0.152819 0.865080 0.947200 Mo\n0.139279 0.151995 0.979078 Mo\n0.122254 0.039596 0.644656 Mo\n0.637030 0.284990 0.955458 Mo\n0.638464 0.035462 0.701889 Mo\n0.357593 0.487701 0.575428 Mo\n0.145831 0.803556 0.386119 Mo\n0.649051 0.414042 0.077601 Mo\n0.352491 0.128457 0.199653 Mo\n0.638027 0.104535 0.269380 Mo\n0.376678 0.017415 0.858814 Mo\n0.137439 0.685657 0.257195 Mo\n0.137030 0.215010 0.544542 Mo\n0.847181 0.134920 0.052800 Mo\n0.152988 0.338437 0.671872 Mo\n0.362561 0.185657 0.757195 Mo\n0.647509 0.871543 0.800347 Mo\n0.253456 0.932181 0.590315 O\n0.250135 0.159945 0.832831 O\n0.004065 0.262733 0.037665 O\n0.495050 0.382820 0.382113 O\n-0.000634 0.678456 0.188782 O\n0.248068 0.888598 0.805830 O\n0.975600 0.917751 0.650428 O\n0.284927 0.947520 0.375972 O\n0.498889 0.132871 0.134258 O\n0.513305 0.243935 0.242225 O\n0.995935 0.737267 0.962335 O\n0.733464 0.655518 0.255539 O\n0.001111 0.632871 0.634258 O\n0.759270 0.769809 0.606529 O\n0.748068 0.611402 0.694170 O\n0.749865 0.840055 0.167169 O\n0.779074 0.689541 0.043322 O\n0.000634 0.321544 0.811218 O\n0.484197 0.912481 0.658990 O\n0.999071 0.806046 0.318396 O\n0.504950 0.617180 0.617887 O\n0.499366 0.821544 0.311218 O\n0.256875 0.644022 0.555155 O\n0.240730 0.230191 0.393471 O\n0.285029 0.484590 0.656791 O\n0.246544 0.432181 0.090315 O\n0.214971 0.984590 0.156791 O\n0.792506 0.483123 0.561425 O\n0.501111 0.867129 0.865742 O\n0.748795 0.391845 0.226784 O\n0.524400 0.417751 0.150428 O\n0.753777 0.813309 0.379566 O\n0.778362 0.956820 0.279561 O\n0.246223 0.186691 0.620434 O\n0.253777 0.686691 0.120434 O\n0.278362 0.543180 0.220439 O\n0.004950 0.882820 0.882113 O\n0.721638 0.456819 0.779561 O\n0.746223 0.313309 0.879566 O\n0.212815 0.376884 0.520441 O\n0.504065 0.237267 0.462335 O\n0.756875 0.855978 0.944845 O\n0.287185 0.876884 0.020441 O\n0.251205 0.608155 0.773216 O\n0.000929 0.193954 0.681604 O\n0.500634 0.178456 0.688782 O\n0.220926 0.310459 0.956678 O\n0.215073 0.447520 0.875972 O\n0.491650 0.708837 0.975011 O\n0.486695 0.756065 0.757775 O\n0.720926 0.189541 0.543322 O\n0.499071 0.693954 0.181604 O\n0.247854 0.270104 0.173292 O\n-0.004950 0.117180 0.117887 O\n0.005004 0.150793 0.905645 O\n0.007980 0.336087 0.602472 O\n0.013305 0.256065 0.257775 O\n0.986695 0.743935 0.742225 O\n0.279074 0.810459 0.456678 O\n0.015803 0.412481 0.158990 O\n0.221638 0.043180 0.720439 O\n0.249865 0.659945 0.332831 O\n0.766536 0.155518 0.755539 O\n0.715073 0.052480 0.624028 O\n-0.008350 0.791163 0.524989 O\n0.784927 0.552480 0.124028 O\n0.505004 0.349207 0.594355 O\n0.233464 0.844482 0.244461 O\n0.739070 0.923828 0.502302 O\n0.714971 0.515410 0.343209 O\n0.752146 0.729896 0.826708 O\n0.740730 0.269809 0.106529 O\n0.259270 0.730191 0.893471 O\n0.753456 0.567819 0.909685 O\n0.024400 0.082249 0.349572 O\n0.751932 0.111402 0.194170 O\n0.994996 0.849207 0.094355 O\n0.747854 0.229896 0.326708 O\n0.746544 0.067819 0.409685 O\n0.008350 0.208837 0.475011 O\n0.508350 0.291163 0.024989 O\n0.785029 0.015410 0.843209 O\n0.260930 0.076172 0.497698 O\n-0.001111 0.367129 0.365742 O\n0.475600 0.582249 0.849572 O\n0.248795 0.108155 0.273216 O\n0.992020 0.663913 0.397528 O\n0.515803 0.087519 0.341010 O\n0.292506 0.016877 0.938575 O\n0.207494 0.516877 0.438575 O\n0.243125 0.144022 0.055155 O\n0.760930 0.423828 0.002302 O\n0.750135 0.340055 0.667169 O\n0.495935 0.762733 0.537665 O\n0.984197 0.587519 0.841010 O\n0.492020 0.836087 0.102472 O\n0.239070 0.576172 0.997698 O\n0.500929 0.306046 0.818396 O\n0.743125 0.355978 0.444845 O\n0.751205 0.891845 0.726784 O\n0.494996 0.650793 0.405645 O\n0.266536 0.344482 0.744461 O\n0.712815 0.123116 0.979559 O\n0.507980 0.163913 0.897528 O\n0.707494 0.983123 0.061425 O\n0.251932 0.388598 0.305830 O\n0.252146 0.770104 0.673292 O\n0.787185 0.623116 0.479559 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.028541682280601,
"density_atomic": 0.07096771875029659,
"volume": 2564.5462923836676,
"volume_molar": 8.48574657047833,
"formula_full": "Nd10 Mo64 O108",
"formula_reduced": "Nd5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.4391789699998,
"energy_per_atom": -8.82658889543956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.31517897,
"band_gap": 0.7088000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9829539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.739000Z",
"spacegroup": 14
},
{
"id": "mp-1229295",
"created_at": "2022-09-04T14:39:24.915709Z",
"structure_string": "Be16 P16 H68 N16 O66\n1.0\n0.000000 0.000000 -9.510047\n-9.365161 -9.166711 0.000000\n-9.365161 9.166711 0.000000\nBe P H N O\n16 16 68 16 66\ndirect\n0.866824 0.864602 0.544184 Be\n0.366824 0.955816 0.635398 Be\n0.366824 0.544184 0.864602 Be\n0.866824 0.635398 0.955816 Be\n0.129717 0.133583 0.455848 Be\n0.629717 0.044152 0.366417 Be\n0.629717 0.455848 0.133583 Be\n0.129717 0.366417 0.044152 Be\n0.073879 0.015102 0.863197 Be\n0.573879 0.636803 0.484898 Be\n0.573879 0.863197 0.015102 Be\n0.073879 0.484898 0.636803 Be\n0.924454 0.984928 0.136259 Be\n0.424454 0.363741 0.515072 Be\n0.424454 0.136259 0.984928 Be\n0.924454 0.515072 0.363741 Be\n0.376031 0.958315 0.864305 P\n0.876031 0.635695 0.541685 P\n0.876031 0.864305 0.958315 P\n0.376031 0.541685 0.635695 P\n0.622533 0.043362 0.135564 P\n0.122533 0.364436 0.456638 P\n0.122533 0.135564 0.043362 P\n0.622533 0.456638 0.364436 P\n0.062512 0.010893 0.639916 P\n0.562512 0.860084 0.489107 P\n0.562512 0.639916 0.010893 P\n0.062512 0.489107 0.860084 P\n0.933754 0.986711 0.360815 P\n0.433754 0.139185 0.513289 P\n0.433754 0.360815 0.986711 P\n0.933754 0.513289 0.139185 P\n0.212432 0.821975 0.953556 H\n0.712432 0.546444 0.678025 H\n0.712432 0.953556 0.821975 H\n0.212432 0.678025 0.546444 H\n0.790354 0.178273 0.044730 H\n0.290354 0.455269 0.321727 H\n0.290354 0.044730 0.178273 H\n0.790354 0.321727 0.455269 H\n0.033854 0.317123 0.754480 H\n0.533854 0.745520 0.182877 H\n0.533854 0.754480 0.317123 H\n0.033854 0.182877 0.745520 H\n0.987122 0.678856 0.245908 H\n0.487122 0.254092 0.821144 H\n0.487122 0.245908 0.678856 H\n0.987122 0.821144 0.254092 H\n0.292209 0.702146 0.966666 H\n0.792209 0.533334 0.797854 H\n0.792209 0.966666 0.702146 H\n0.292209 0.797854 0.533334 H\n0.709115 0.296765 0.029865 H\n0.209115 0.470135 0.203235 H\n0.209115 0.029865 0.296765 H\n0.709115 0.203235 0.470135 H\n0.152904 0.685165 0.757557 H\n0.652904 0.742443 0.814835 H\n0.652904 0.757557 0.685165 H\n0.152904 0.814835 0.742443 H\n0.846020 0.314825 0.243227 H\n0.346020 0.256773 0.185175 H\n0.346020 0.243227 0.314825 H\n0.846020 0.185175 0.256773 H\n0.246305 0.769764 0.066600 H\n0.746305 0.433400 0.730236 H\n0.746305 0.066600 0.769764 H\n0.246305 0.730236 0.433400 H\n0.761702 0.229759 0.930441 H\n0.261702 0.569559 0.270241 H\n0.261702 0.930441 0.229759 H\n0.761702 0.270241 0.569559 H\n0.113637 0.720808 0.995772 H\n0.613637 0.504228 0.779192 H\n0.613637 0.995772 0.720808 H\n0.113637 0.779192 0.504228 H\n0.888724 0.280345 0.003916 H\n0.388724 0.496084 0.219655 H\n0.388724 0.003916 0.280345 H\n0.888724 0.219655 0.496084 H\n0.027089 0.755141 0.814777 H\n0.527089 0.685223 0.744859 H\n0.527089 0.814777 0.755141 H\n0.027089 0.744859 0.685223 H\n0.972059 0.245382 0.185174 H\n0.472059 0.314826 0.254618 H\n0.472059 0.185174 0.245382 H\n0.972059 0.254618 0.314826 H\n0.913381 0.256861 0.684794 H\n0.413381 0.815206 0.243139 H\n0.413381 0.684794 0.256861 H\n0.913381 0.243139 0.815206 H\n0.104102 0.744215 0.314855 H\n0.604102 0.185145 0.755785 H\n0.604102 0.314855 0.744215 H\n0.104102 0.755785 0.185145 H\n0.290862 0.259947 0.689560 H\n0.790862 0.810440 0.240053 H\n0.790862 0.689560 0.259947 H\n0.290862 0.240053 0.810440 H\n0.971020 0.250000 0.750000 N\n0.471020 0.750000 0.250000 N\n0.045120 0.750000 0.250000 N\n0.545120 0.250000 0.750000 N\n0.213222 0.752497 0.994962 N\n0.713222 0.505038 0.747503 N\n0.713222 0.994962 0.752497 N\n0.213222 0.747503 0.505038 N\n0.789724 0.247573 0.002956 N\n0.289724 0.497044 0.252427 N\n0.289724 0.002956 0.247573 N\n0.789724 0.252427 0.497044 N\n0.091880 0.750000 0.750000 N\n0.591880 0.750000 0.750000 N\n0.907121 0.250000 0.250000 N\n0.407121 0.250000 0.250000 N\n0.419140 0.926110 0.753784 O\n0.919140 0.746216 0.573890 O\n0.919140 0.753784 0.926110 O\n0.419140 0.573890 0.746216 O\n0.579653 0.075116 0.246744 O\n0.079653 0.253256 0.424884 O\n0.079653 0.246744 0.075116 O\n0.579653 0.424884 0.253256 O\n0.055037 0.101395 0.562130 O\n0.555037 0.937870 0.398605 O\n0.555037 0.562130 0.101395 O\n0.055037 0.398605 0.937870 O\n0.941813 0.896212 0.437280 O\n0.441813 0.062720 0.603788 O\n0.441813 0.437280 0.896212 O\n0.941813 0.603788 0.062720 O\n0.930321 0.940526 0.631643 O\n0.430321 0.868357 0.559474 O\n0.430321 0.631643 0.940526 O\n0.930321 0.559474 0.868357 O\n0.066659 0.056544 0.366345 O\n0.566659 0.133655 0.443456 O\n0.566659 0.366345 0.056544 O\n0.066659 0.443456 0.133655 O\n0.056106 0.058900 0.746520 O\n0.556106 0.753480 0.441100 O\n0.556106 0.746520 0.058900 O\n0.056106 0.441100 0.753480 O\n0.935479 0.935123 0.253695 O\n0.435479 0.246305 0.564877 O\n0.435479 0.253695 0.935123 O\n0.935479 0.564877 0.246305 O\n0.214829 0.945305 0.877791 O\n0.714829 0.622209 0.554695 O\n0.714829 0.877791 0.945305 O\n0.214829 0.554695 0.622209 O\n0.784279 0.056031 0.122710 O\n0.284279 0.377290 0.443969 O\n0.284279 0.122710 0.056031 O\n0.784279 0.443969 0.377290 O\n0.441791 0.881825 0.940325 O\n0.941791 0.559675 0.618175 O\n0.941791 0.940325 0.881825 O\n0.441791 0.618175 0.559675 O\n0.557567 0.121077 0.059747 O\n0.057567 0.440253 0.378923 O\n0.057567 0.059747 0.121077 O\n0.557567 0.378923 0.440253 O\n0.232891 0.250000 0.750000 O\n0.732891 0.750000 0.250000 O\n0.195806 0.945359 0.626716 O\n0.695806 0.873284 0.554641 O\n0.695806 0.626716 0.945359 O\n0.195806 0.554641 0.873284 O\n0.801466 0.053281 0.373081 O\n0.301466 0.126919 0.446719 O\n0.301466 0.373081 0.053281 O\n0.801466 0.446719 0.126919 O\n0.428139 0.068168 0.881719 O\n0.928139 0.618281 0.431832 O\n0.928139 0.881719 0.068168 O\n0.428139 0.431832 0.618281 O\n0.570276 0.934003 0.117866 O\n0.070276 0.382134 0.565997 O\n0.070276 0.117866 0.934003 O\n0.570276 0.565997 0.382134 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"Be",
"P",
"H",
"N",
"O"
],
"chemical_system": "Be-H-N-O-P",
"density": 2.022123192931162,
"density_atomic": 0.11146279822400365,
"volume": 1632.8317869271477,
"volume_molar": 5.402825746306379,
"formula_full": "Be16 P16 H68 N16 O66",
"formula_reduced": "Be8P8H34N8O33",
"formula_anonymous": "A8B8C8D33E34",
"energy": -1164.32071942,
"energy_per_atom": -6.39736659021978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1113.20271942,
"band_gap": 3.3597,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.184000Z",
"spacegroup": 37
},
{
"id": "mp-654080",
"created_at": "2022-09-04T14:41:55.705138Z",
"structure_string": "La10 Mo64 O108\n1.0\n9.439925 0.000133 -0.000080\n0.000163 11.017357 -2.083280\n-0.000163 0.029729 24.903459\nLa Mo O\n10 64 108\ndirect\n0.481790 0.462561 0.301979 La\n0.018189 0.962433 0.801912 La\n0.489823 0.145399 0.591626 La\n0.010185 0.645341 0.091677 La\n0.499976 0.000022 0.000013 La\n0.518247 0.537396 0.697969 La\n0.510215 0.854671 0.408395 La\n0.989836 0.354624 0.908312 La\n-0.000225 0.499623 0.499897 La\n0.981838 0.037571 0.198110 La\n0.633043 0.035044 0.700717 Mo\n0.861509 0.853361 0.022315 Mo\n0.370881 0.017155 0.858094 Mo\n0.365608 0.728070 0.825356 Mo\n0.139072 0.684602 0.257983 Mo\n0.625580 0.458133 0.855667 Mo\n0.647761 0.417038 0.077547 Mo\n0.644297 0.697238 0.113958 Mo\n0.134376 0.228102 0.325380 Mo\n0.135437 0.213882 0.544436 Mo\n0.635424 0.286101 0.955566 Mo\n0.147738 0.082975 0.422471 Mo\n0.144331 0.802765 0.386069 Mo\n0.349883 0.360771 0.447800 Mo\n0.639072 0.815415 0.242058 Mo\n0.355999 0.486511 0.575060 Mo\n0.854761 0.369443 0.299830 Mo\n0.650160 0.639233 0.552189 Mo\n0.129279 0.279063 0.104619 Mo\n0.629287 0.220967 0.395416 Mo\n0.865595 0.771892 0.674593 Mo\n0.849853 0.139226 0.052214 Mo\n0.870698 0.720930 0.895389 Mo\n0.134978 0.394447 0.231596 Mo\n0.860952 0.315384 0.742016 Mo\n0.634977 0.105551 0.268437 Mo\n0.855689 0.197227 0.613921 Mo\n0.629139 0.982845 0.141919 Mo\n0.856030 0.013487 0.924920 Mo\n0.125586 0.041846 0.644302 Mo\n0.851640 0.659792 0.327751 Mo\n0.147669 0.921783 0.514574 Mo\n0.638453 0.353409 0.522331 Mo\n0.351597 0.840225 0.172283 Mo\n0.852229 0.917072 0.577517 Mo\n0.355704 0.302770 0.886057 Mo\n0.361490 0.646585 0.477671 Mo\n0.374442 0.541885 0.144350 Mo\n0.148404 0.340194 0.672239 Mo\n0.129137 0.517158 0.358119 Mo\n0.645234 0.869418 0.799778 Mo\n0.874454 0.958095 0.355672 Mo\n0.866968 0.535067 0.200768 Mo\n0.145251 0.630569 0.700172 Mo\n0.643971 0.513506 0.424930 Mo\n0.634386 0.271914 0.174657 Mo\n0.864992 0.605557 0.768407 Mo\n0.365038 0.894428 0.731553 Mo\n0.138482 0.146643 0.977699 Mo\n0.366967 0.964942 0.299276 Mo\n0.360937 0.184594 0.757951 Mo\n0.150165 0.860768 0.947798 Mo\n0.352240 0.582969 0.922467 Mo\n0.354778 0.130574 0.200219 Mo\n0.143964 0.986519 0.075093 Mo\n0.852262 0.078276 0.485395 Mo\n0.352276 0.421751 0.014599 Mo\n0.870908 0.482850 0.641884 Mo\n0.364577 0.713902 0.044451 Mo\n0.370698 0.779054 0.604564 Mo\n0.648422 0.159787 0.827728 Mo\n0.864549 0.786104 0.455564 Mo\n0.133018 0.464957 0.799240 Mo\n0.647722 0.578249 0.985417 Mo\n0.005502 0.408589 0.164231 O\n0.479297 0.580983 0.849762 O\n0.273957 0.805401 0.456858 O\n0.217417 0.371812 0.520098 O\n0.499510 0.166594 0.688511 O\n0.490246 0.744607 0.755558 O\n0.284111 0.946455 0.375681 O\n0.710420 0.989337 0.063165 O\n0.979312 0.918997 0.650191 O\n0.499285 0.349302 0.591176 O\n0.222197 0.988382 0.156722 O\n0.502296 0.135615 0.136407 O\n0.782666 0.628119 0.479883 O\n0.744844 0.837968 0.167172 O\n0.722227 0.511664 0.343326 O\n0.500505 0.833387 0.311492 O\n0.773499 0.961128 0.280617 O\n0.003581 0.260242 0.032069 O\n0.746733 0.064877 0.409532 O\n0.789563 0.489342 0.563146 O\n0.505497 0.091448 0.335822 O\n0.255163 0.162041 0.832849 O\n0.990227 0.755373 0.744382 O\n0.503584 0.239723 0.467967 O\n-0.001425 0.805867 0.317834 O\n0.494467 0.908556 0.664161 O\n0.215881 0.446415 0.875603 O\n0.994454 0.591439 0.835768 O\n0.509770 0.255382 0.244450 O\n0.251221 0.379937 0.305718 O\n0.250589 0.135813 0.050907 O\n-0.000337 0.121478 0.117397 O\n0.496426 0.760228 0.532013 O\n-0.002260 0.635587 0.636351 O\n-0.000709 0.150763 0.908879 O\n0.757935 0.731176 0.822608 O\n0.277765 0.488365 0.656679 O\n0.009753 0.244638 0.255602 O\n0.777814 0.011623 0.843284 O\n0.746246 0.657783 0.253263 O\n0.500743 0.650781 0.408880 O\n0.749428 0.864181 0.949110 O\n0.759114 0.772909 0.606161 O\n0.773940 0.694605 0.043162 O\n0.289579 0.010658 0.936845 O\n0.509646 0.294037 0.025654 O\n0.246767 0.435128 0.090486 O\n0.993459 0.661443 0.398184 O\n0.784100 0.553572 0.124396 O\n0.020706 0.080979 0.349778 O\n0.742076 0.231191 0.322657 O\n0.242069 0.268822 0.177400 O\n0.259795 0.076158 0.497321 O\n0.500328 0.621506 0.617343 O\n0.726521 0.461104 0.780562 O\n-0.009625 0.794140 0.525624 O\n0.755142 0.337974 0.667113 O\n0.244188 0.190001 0.620867 O\n0.259133 0.727105 0.893784 O\n0.715874 0.053622 0.624351 O\n0.996411 0.739766 0.967946 O\n0.493433 0.838585 0.101860 O\n-0.000492 0.333384 0.811427 O\n0.755834 0.809996 0.379100 O\n0.246251 0.842230 0.246812 O\n0.498546 0.694140 0.182216 O\n0.253212 0.935073 0.590423 O\n0.240157 0.099163 0.271244 O\n0.259814 0.599162 0.771190 O\n0.253715 0.342204 0.746743 O\n0.257942 0.768822 0.677327 O\n0.226065 0.305402 0.956852 O\n0.490357 0.705938 0.974370 O\n0.497736 0.864393 0.863591 O\n0.740088 0.923823 0.502649 O\n0.753224 0.564888 0.909532 O\n0.006542 0.338574 0.601795 O\n0.240180 0.576168 0.997339 O\n0.282592 0.871897 0.020116 O\n0.740180 0.400860 0.228816 O\n0.273490 0.538891 0.219440 O\n0.000344 0.878522 0.882622 O\n0.506576 0.161422 0.898160 O\n0.240866 0.227044 0.393816 O\n0.210400 0.510642 0.436868 O\n0.001454 0.194113 0.682143 O\n0.009631 0.206078 0.474345 O\n0.520728 0.419015 0.150262 O\n0.002282 0.364415 0.363671 O\n0.501463 0.305877 0.817806 O\n0.751245 0.120068 0.194337 O\n0.226511 0.038861 0.719381 O\n0.717401 0.128116 0.979903 O\n0.499708 0.378558 0.382628 O\n0.244884 0.662040 0.332880 O\n0.248776 0.879934 0.805666 O\n0.726026 0.194564 0.543133 O\n0.249468 0.635860 0.550880 O\n0.750652 0.364202 0.449128 O\n0.748764 0.620054 0.694268 O\n0.255833 0.690034 0.120930 O\n0.759804 0.423837 0.002682 O\n0.000709 0.849220 0.091124 O\n0.744171 0.309961 0.879093 O\n0.000491 0.666645 0.188591 O\n0.759842 0.900814 0.728753 O\n0.753713 0.157771 0.753195 O\n0.740879 0.272909 0.106229 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.933661016263094,
"density_atomic": 0.0702534612855579,
"volume": 2590.6196886190146,
"volume_molar": 8.572020011258832,
"formula_full": "La10 Mo64 O108",
"formula_reduced": "La5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1615.06741684,
"energy_per_atom": -8.873996795824176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1335.94341684,
"band_gap": 0.6036000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.980527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.227000Z",
"spacegroup": 14
},
{
"id": "mp-649331",
"created_at": "2022-09-04T14:39:32.517881Z",
"structure_string": "Sm22 Co80 B80\n1.0\n7.039273 0.000000 0.000000\n0.000000 7.039273 0.000000\n0.000000 0.000000 38.625723\nSm Co B\n22 80 80\ndirect\n0.000000 0.000000 0.682513 Sm\n0.500000 0.500000 0.272960 Sm\n0.000000 0.000000 0.772960 Sm\n0.000000 0.000000 0.408744 Sm\n0.500000 0.500000 0.727040 Sm\n0.500000 0.500000 0.454519 Sm\n0.500000 0.500000 0.182513 Sm\n0.000000 0.000000 0.136475 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.817487 Sm\n0.000000 0.000000 0.227040 Sm\n0.500000 0.500000 0.091256 Sm\n0.500000 0.500000 0.908744 Sm\n0.500000 0.500000 0.363525 Sm\n0.000000 0.000000 0.954519 Sm\n0.000000 0.000000 0.317487 Sm\n0.000000 0.000000 0.863525 Sm\n0.500000 0.500000 0.636475 Sm\n0.500000 0.500000 0.545481 Sm\n0.000000 0.000000 0.045481 Sm\n0.000000 0.000000 0.591256 Sm\n0.500000 0.500000 0.000000 Sm\n0.119427 0.635763 0.439805 Co\n0.383540 0.853650 0.411135 Co\n0.356758 0.882959 0.812239 Co\n0.856758 0.617041 0.687761 Co\n0.125483 0.628048 0.838649 Co\n0.146350 0.383540 0.588866 Co\n0.869646 0.623135 0.389348 Co\n0.364237 0.119427 0.560195 Co\n0.640518 0.117383 0.010188 Co\n0.616460 0.146350 0.411135 Co\n0.116460 0.353650 0.088865 Co\n0.133475 0.378525 0.788069 Co\n0.871952 0.374517 0.338649 Co\n0.880767 0.361127 0.737786 Co\n0.878525 0.633475 0.288069 Co\n0.361127 0.119233 0.262214 Co\n0.855662 0.383523 0.039424 Co\n0.380573 0.135763 0.060195 Co\n0.117383 0.359482 0.989812 Co\n0.616165 0.853499 0.861810 Co\n0.116165 0.646501 0.638190 Co\n0.646350 0.116460 0.911134 Co\n0.882959 0.643242 0.187761 Co\n0.138873 0.619233 0.237786 Co\n0.643242 0.117041 0.812239 Co\n0.876865 0.630354 0.889348 Co\n0.144338 0.616477 0.039424 Co\n0.359482 0.882617 0.010188 Co\n0.861127 0.380767 0.237786 Co\n0.140518 0.382617 0.489812 Co\n0.371952 0.125483 0.161351 Co\n0.383523 0.144338 0.960576 Co\n0.621475 0.133475 0.211931 Co\n0.619233 0.861127 0.762214 Co\n0.380767 0.138873 0.762214 Co\n0.859482 0.617383 0.489812 Co\n0.117041 0.356758 0.187761 Co\n0.143242 0.382959 0.687761 Co\n0.853499 0.383835 0.138190 Co\n0.880573 0.364237 0.439805 Co\n0.376865 0.869646 0.610652 Co\n0.883540 0.646350 0.088865 Co\n0.616477 0.855662 0.960576 Co\n0.853650 0.616460 0.588866 Co\n0.619427 0.864237 0.060195 Co\n0.353650 0.883540 0.911134 Co\n0.135763 0.619427 0.939805 Co\n0.383835 0.146501 0.861810 Co\n0.866525 0.621475 0.788069 Co\n0.382959 0.856758 0.312239 Co\n0.374517 0.128048 0.661351 Co\n0.635763 0.880573 0.560195 Co\n0.121475 0.366525 0.288069 Co\n0.625483 0.871952 0.661351 Co\n0.882617 0.640518 0.989812 Co\n0.146501 0.616165 0.138190 Co\n0.864237 0.380573 0.939805 Co\n0.633475 0.121475 0.711931 Co\n0.355662 0.116477 0.460576 Co\n0.130354 0.376865 0.389348 Co\n0.123135 0.369646 0.889348 Co\n0.630354 0.123135 0.110652 Co\n0.628048 0.874517 0.161351 Co\n0.646501 0.883835 0.361810 Co\n0.638873 0.880767 0.262214 Co\n0.128048 0.625483 0.338649 Co\n0.883835 0.353499 0.638190 Co\n0.353499 0.116165 0.361810 Co\n0.644338 0.883523 0.460576 Co\n0.617041 0.143242 0.312239 Co\n0.119233 0.638873 0.737786 Co\n0.874517 0.371952 0.838649 Co\n0.366525 0.878525 0.711931 Co\n0.378525 0.866525 0.211931 Co\n0.116477 0.644338 0.539424 Co\n0.617383 0.140518 0.510188 Co\n0.623135 0.130354 0.610652 Co\n0.883523 0.355662 0.539424 Co\n0.369646 0.876865 0.110652 Co\n0.382617 0.859482 0.510188 Co\n0.663049 0.793625 0.411057 B\n0.294339 0.835734 0.361575 B\n0.699321 0.836691 0.010059 B\n0.674141 0.175885 0.160869 B\n0.705661 0.164266 0.361575 B\n0.167223 0.309541 0.738153 B\n0.668482 0.817834 0.610326 B\n0.336691 0.199321 0.510059 B\n0.334780 0.808629 0.060000 B\n0.164266 0.294339 0.638425 B\n0.808629 0.665220 0.940000 B\n0.175885 0.325859 0.839131 B\n0.794339 0.664266 0.138425 B\n0.834780 0.691371 0.440000 B\n0.801450 0.334194 0.688106 B\n0.308629 0.834780 0.560000 B\n0.165220 0.308629 0.440000 B\n0.328880 0.182199 0.211479 B\n0.317801 0.171120 0.711479 B\n0.325859 0.824115 0.160869 B\n0.317834 0.168482 0.110326 B\n0.706375 0.836951 0.911057 B\n0.293625 0.163049 0.911057 B\n0.682166 0.831518 0.110326 B\n0.704649 0.162735 0.460460 B\n0.190459 0.332777 0.238153 B\n0.834194 0.301450 0.188106 B\n0.835734 0.705661 0.638425 B\n0.690459 0.167223 0.261847 B\n0.793625 0.336951 0.588943 B\n0.831518 0.317834 0.889674 B\n0.800679 0.336691 0.489941 B\n0.665806 0.801450 0.311894 B\n0.182199 0.671120 0.788521 B\n0.174141 0.324115 0.339131 B\n0.662735 0.204649 0.960460 B\n0.332777 0.809541 0.761847 B\n0.191371 0.334780 0.940000 B\n0.682199 0.828880 0.711479 B\n0.163309 0.699321 0.989941 B\n0.832777 0.690459 0.738153 B\n0.817801 0.328880 0.788521 B\n0.309541 0.832777 0.261847 B\n0.837265 0.704649 0.539540 B\n0.324115 0.825859 0.660869 B\n0.337265 0.795351 0.960460 B\n0.295351 0.837265 0.460460 B\n0.828880 0.317801 0.288521 B\n0.182166 0.668482 0.389674 B\n0.171120 0.682199 0.288521 B\n0.691371 0.165220 0.560000 B\n0.331518 0.182166 0.610326 B\n0.836951 0.293625 0.088943 B\n0.698550 0.834194 0.811894 B\n0.168482 0.682166 0.889674 B\n0.336951 0.206375 0.411057 B\n0.667223 0.190459 0.761847 B\n0.664266 0.205661 0.861575 B\n0.165806 0.698550 0.188106 B\n0.300679 0.163309 0.010059 B\n0.334194 0.198550 0.311894 B\n0.809541 0.667223 0.238153 B\n0.335734 0.794339 0.861575 B\n0.163049 0.706375 0.088943 B\n0.836691 0.300679 0.989941 B\n0.795351 0.662735 0.039540 B\n0.301450 0.165806 0.811894 B\n0.198550 0.665806 0.688106 B\n0.824115 0.674141 0.839131 B\n0.206375 0.663049 0.588943 B\n0.204649 0.337265 0.039540 B\n0.162735 0.295351 0.539540 B\n0.205661 0.335734 0.138425 B\n0.665220 0.191371 0.060000 B\n0.199321 0.663309 0.489941 B\n0.663309 0.800679 0.510059 B\n0.671120 0.817801 0.211479 B\n0.825859 0.675885 0.339131 B\n0.675885 0.174141 0.660869 B\n0.817834 0.331518 0.389674 B\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Sm",
"Co",
"B"
],
"chemical_system": "B-Co-Sm",
"density": 7.710708814711641,
"density_atomic": 0.09509094191239169,
"volume": 1913.957274370871,
"volume_molar": 6.33303303015787,
"formula_full": "Sm22 Co80 B80",
"formula_reduced": "Sm11(CoB)40",
"formula_anonymous": "A11B40C40",
"energy": -1293.21145966,
"energy_per_atom": -7.10555747065934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.21145966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0445174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.331000Z",
"spacegroup": 114
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-700127",
"created_at": "2022-09-04T14:44:06.907951Z",
"structure_string": "Pr10 Mo64 O108\n1.0\n9.424877 0.000000 0.000000\n0.000000 10.978490 -2.070152\n0.000000 0.037010 24.785016\nPr Mo O\n10 64 108\ndirect\n0.012229 0.632609 0.095030 Pr\n0.487771 0.132609 0.595030 Pr\n0.043470 0.023105 0.814431 Pr\n0.500000 0.000000 0.000000 Pr\n0.543470 0.476895 0.685569 Pr\n0.987771 0.367391 0.904970 Pr\n0.456530 0.523105 0.314431 Pr\n0.512229 0.867391 0.404970 Pr\n0.956530 0.976895 0.185569 Pr\n0.000000 0.500000 0.500000 Pr\n0.865339 0.313876 0.743151 Mo\n0.864432 0.604313 0.769201 Mo\n0.365339 0.186124 0.756849 Mo\n0.634074 0.268487 0.176293 Mo\n0.365926 0.731513 0.823707 Mo\n0.147100 0.922115 0.514630 Mo\n0.634661 0.813876 0.243151 Mo\n0.135568 0.395687 0.230799 Mo\n0.152923 0.338823 0.672271 Mo\n0.122954 0.517647 0.358654 Mo\n0.346705 0.365544 0.447442 Mo\n0.859206 0.535173 0.201880 Mo\n0.638285 0.347012 0.520888 Mo\n0.145517 0.804472 0.386197 Mo\n0.647817 0.413175 0.077304 Mo\n0.879045 0.720166 0.893162 Mo\n0.361715 0.652988 0.479112 Mo\n0.140794 0.464827 0.798120 Mo\n0.622954 0.982353 0.141346 Mo\n0.847077 0.661177 0.327729 Mo\n0.379045 0.779834 0.606838 Mo\n0.351071 0.129042 0.199531 Mo\n0.865926 0.768487 0.676293 Mo\n0.851071 0.370958 0.300469 Mo\n0.635568 0.104313 0.269201 Mo\n0.352183 0.586825 0.922696 Mo\n0.141171 0.987599 0.075333 Mo\n0.377046 0.017647 0.858654 Mo\n0.134661 0.686124 0.256849 Mo\n0.364432 0.895687 0.730799 Mo\n0.362729 0.715044 0.045061 Mo\n0.640794 0.035173 0.701880 Mo\n0.623712 0.460747 0.855470 Mo\n0.620955 0.220166 0.393162 Mo\n0.358829 0.487599 0.575333 Mo\n0.645517 0.695528 0.113803 Mo\n0.137271 0.215044 0.545061 Mo\n0.652923 0.161177 0.827729 Mo\n0.138285 0.152988 0.979112 Mo\n0.637271 0.284956 0.954939 Mo\n0.354483 0.304472 0.886197 Mo\n0.647100 0.577885 0.985370 Mo\n0.120955 0.279834 0.106838 Mo\n0.854483 0.195528 0.613803 Mo\n0.653295 0.634456 0.552558 Mo\n0.852183 0.913175 0.577304 Mo\n0.352900 0.422115 0.014630 Mo\n0.861715 0.847012 0.020888 Mo\n0.846705 0.134456 0.052558 Mo\n0.134074 0.231513 0.323707 Mo\n0.147817 0.086825 0.422696 Mo\n0.876288 0.960747 0.355470 Mo\n0.123712 0.039253 0.644530 Mo\n0.148929 0.629042 0.699531 Mo\n0.877046 0.482353 0.641346 Mo\n0.153295 0.865544 0.947442 Mo\n0.858829 0.012401 0.924667 Mo\n0.648929 0.870958 0.800469 Mo\n0.852900 0.077885 0.485370 Mo\n0.347077 0.838823 0.172271 Mo\n0.359206 0.964827 0.298120 Mo\n0.641171 0.512401 0.424667 Mo\n0.376288 0.539253 0.144530 Mo\n0.862729 0.784956 0.454939 Mo\n0.721203 0.188887 0.543142 O\n0.241782 0.144925 0.055481 O\n0.250885 0.388944 0.305616 O\n0.491829 0.835580 0.102910 O\n0.987754 0.744347 0.741966 O\n0.505740 0.617471 0.617548 O\n0.254247 0.686697 0.120733 O\n0.508171 0.164420 0.897090 O\n0.001722 0.264228 0.037520 O\n0.252411 0.160527 0.832555 O\n0.243787 0.432850 0.090160 O\n0.256213 0.932850 0.590160 O\n0.494260 0.382529 0.382452 O\n0.745251 0.230042 0.326435 O\n0.487754 0.755653 0.758034 O\n0.229547 0.845144 0.243980 O\n0.747314 0.391700 0.226921 O\n0.512246 0.244347 0.241966 O\n0.756213 0.567150 0.909840 O\n0.245753 0.186697 0.620733 O\n0.775371 0.956560 0.280023 O\n0.729547 0.654856 0.256020 O\n0.745753 0.313303 0.879267 O\n0.291313 0.018412 0.938514 O\n0.005740 0.882529 0.882452 O\n0.247589 0.660527 0.332555 O\n0.501722 0.235772 0.462480 O\n0.001662 0.192851 0.681744 O\n0.221203 0.311113 0.956858 O\n0.503988 0.179639 0.688813 O\n0.995076 0.848214 0.093724 O\n0.215224 0.984040 0.156468 O\n0.496012 0.820361 0.311187 O\n0.284776 0.484040 0.656468 O\n0.275371 0.543440 0.219977 O\n0.991829 0.664420 0.397090 O\n0.252686 0.608300 0.773079 O\n0.717630 0.051047 0.623931 O\n0.022888 0.082804 0.349917 O\n0.760821 0.422740 0.002319 O\n0.760647 0.768930 0.606005 O\n0.282370 0.948953 0.376069 O\n0.986453 0.587582 0.840984 O\n0.477112 0.582804 0.849917 O\n0.286185 0.876149 0.021020 O\n0.217630 0.448953 0.876069 O\n0.743787 0.067150 0.409840 O\n0.239179 0.577260 -0.002319 O\n0.245251 0.269958 0.173565 O\n0.004924 0.151786 0.906276 O\n0.996012 0.679639 0.188813 O\n0.784776 0.015960 0.843532 O\n0.770453 0.154856 0.756020 O\n0.491441 0.709533 0.975454 O\n0.758218 0.855075 0.944519 O\n0.522888 0.417196 0.150083 O\n0.715224 0.515960 0.343532 O\n0.495076 0.651786 0.406276 O\n0.504924 0.348214 0.593724 O\n0.513547 0.087582 0.340984 O\n0.008559 0.209533 0.475454 O\n0.791313 0.481588 0.561486 O\n0.741782 0.355075 0.444519 O\n0.498338 0.692851 0.181744 O\n0.001718 0.632377 0.634038 O\n0.739179 0.922740 0.502319 O\n0.012246 0.255653 0.258034 O\n0.249115 0.888944 0.805616 O\n0.258218 0.644925 0.555481 O\n0.486453 0.912418 0.659016 O\n0.998282 0.367623 0.365962 O\n0.260647 0.731070 0.893995 O\n0.498282 0.132377 0.134038 O\n0.254749 0.769958 0.673565 O\n0.747589 0.839473 0.167445 O\n0.754247 0.813303 0.379267 O\n0.239353 0.231070 0.393995 O\n0.270453 0.345144 0.743980 O\n0.752411 0.339473 0.667445 O\n0.013547 0.412418 0.159016 O\n0.208687 0.518412 0.438514 O\n0.260821 0.077260 0.497681 O\n0.213815 0.376149 0.521020 O\n0.247314 0.108300 0.273079 O\n0.977112 0.917196 0.650083 O\n0.778797 0.688887 0.043142 O\n0.724629 0.456560 0.780023 O\n0.708687 0.981588 0.061486 O\n0.501718 0.867623 0.865962 O\n0.998278 0.735772 0.962480 O\n0.739353 0.268930 0.106005 O\n0.008171 0.335580 0.602910 O\n0.224629 0.043440 0.719977 O\n0.003988 0.320361 0.811187 O\n0.991441 0.790467 0.524546 O\n0.998338 0.807149 0.318256 O\n0.278797 0.811113 0.456858 O\n0.749115 0.611056 0.694384 O\n0.994260 0.117471 0.117548 O\n0.782370 0.551047 0.123931 O\n0.752686 0.891700 0.726921 O\n0.786185 0.623851 0.478980 O\n0.501662 0.307149 0.818256 O\n0.754749 0.730042 0.826435 O\n0.498278 0.764228 0.537520 O\n0.508559 0.290467 0.024546 O\n0.713815 0.123851 0.978980 O\n0.750885 0.111056 0.194384 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.005302915055274,
"density_atomic": 0.07094823807301757,
"volume": 2565.250455024572,
"volume_molar": 8.488076552094519,
"formula_full": "Pr10 Mo64 O108",
"formula_reduced": "Pr5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.93717948,
"energy_per_atom": -8.829325161978021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.81317948,
"band_gap": 0.7964000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9906209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.395000Z",
"spacegroup": 14
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 O\n0.907558 0.911831 0.249616 O\n0.662215 0.157942 0.250384 O\n0.592442 0.342058 0.504273 O\n0.088169 0.337785 0.495727 O\n0.411831 0.407558 0.749616 O\n0.657942 0.162215 0.750384 O\n0.842058 0.092442 0.004273 O\n0.588169 0.995727 0.837785 O\n0.911831 0.249616 0.907558 O\n0.157942 0.250384 0.662215 O\n0.342058 0.504273 0.592442 O\n0.337785 0.495727 0.088169 O\n0.407558 0.749616 0.411831 O\n0.162215 0.750384 0.657942 O\n0.092442 0.004273 0.842058 O\n0.995727 0.837785 0.588169 O\n0.249616 0.907558 0.911831 O\n0.250384 0.662215 0.157942 O\n0.504273 0.592442 0.342058 O\n0.352154 0.075582 0.473785 O\n0.898203 0.424418 0.276571 O\n0.601797 0.378369 0.026215 O\n0.147846 0.121631 0.223429 O\n0.973785 0.575582 0.852154 O\n0.776571 0.924418 0.398203 O\n0.526215 0.878369 0.101797 O\n0.723429 0.621631 0.647846 O\n0.075582 0.473785 0.352154 O\n0.424418 0.276571 0.898203 O\n0.378369 0.026215 0.601797 O\n0.121631 0.223429 0.147846 O\n0.575582 0.852154 0.973785 O\n0.924418 0.398203 0.776571 O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
"energy_per_atom": -5.449973000604396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
"structure_string": "Mn36 Ag48 O96\n1.0\n6.413630 -11.108733 0.000000\n6.413630 11.108733 0.000000\n0.000000 0.000000 15.737184\nMn Ag O\n36 48 96\ndirect\n0.041873 0.705813 0.833313 Mn\n0.431774 0.946277 0.530836 Mn\n0.121685 0.667917 0.999831 Mn\n0.336060 0.294187 0.833354 Mn\n0.705813 0.041873 0.166687 Mn\n0.546233 0.878315 0.666498 Mn\n0.236844 0.847927 0.138003 Mn\n0.294187 0.336060 0.166646 Mn\n0.332083 0.453767 0.333165 Mn\n0.630101 0.000000 0.833333 Mn\n0.847927 0.236844 0.861997 Mn\n0.100247 0.281314 0.863496 Mn\n0.000000 0.790626 0.666667 Mn\n0.453767 0.332083 0.666835 Mn\n0.369899 0.369899 0.500000 Mn\n0.053723 0.485497 0.864170 Mn\n0.568226 0.514503 0.802497 Mn\n0.667917 0.121685 0.000169 Mn\n0.181067 0.899753 0.530163 Mn\n0.514503 0.568226 0.197503 Mn\n0.958127 0.663940 0.500021 Mn\n0.790626 0.000000 0.333333 Mn\n0.878315 0.546233 0.333502 Mn\n0.899753 0.181067 0.469837 Mn\n0.152073 0.388918 0.471337 Mn\n0.663940 0.958127 0.499979 Mn\n0.718686 0.818933 0.196829 Mn\n0.388918 0.152073 0.528663 Mn\n0.209374 0.209374 0.000000 Mn\n0.611082 0.763156 0.804670 Mn\n0.485497 0.053723 0.135830 Mn\n0.946277 0.431774 0.469164 Mn\n0.818933 0.718686 0.803171 Mn\n0.281314 0.100247 0.136504 Mn\n0.763156 0.611082 0.195330 Mn\n0.000000 0.630101 0.166667 Mn\n0.369483 0.833271 0.913546 Ag\n0.794509 0.555027 0.981237 Ag\n0.444973 0.239482 0.314571 Ag\n0.228448 0.654471 0.577386 Ag\n0.682934 0.601295 0.592514 Ag\n0.678978 0.297125 0.241098 Ag\n0.961528 0.856239 0.346449 Ag\n0.536211 0.166729 0.753120 Ag\n0.065110 0.065110 0.500000 Ag\n0.398705 0.081639 0.925847 Ag\n0.000000 0.468210 0.666667 Ag\n0.321022 0.618147 0.092235 Ag\n0.468210 0.000000 0.333333 Ag\n0.531790 0.531790 0.000000 Ag\n0.426024 0.771552 0.244053 Ag\n0.573976 0.345529 0.089280 Ag\n0.771552 0.426024 0.755947 Ag\n0.345529 0.573976 0.910720 Ag\n0.317066 0.918361 0.740819 Ag\n0.169823 0.000000 0.833333 Ag\n0.038472 0.894711 0.986884 Ag\n0.381853 0.702875 0.425569 Ag\n0.771107 0.771107 0.000000 Ag\n0.630517 0.463789 0.419787 Ag\n0.934890 0.000000 0.833333 Ag\n0.143761 0.105289 0.679783 Ag\n0.081639 0.398705 0.074153 Ag\n0.166729 0.536211 0.246880 Ag\n0.239482 0.444973 0.685429 Ag\n0.760518 0.205491 0.647904 Ag\n0.856239 0.961528 0.653551 Ag\n0.000000 0.169823 0.166667 Ag\n0.918361 0.317066 0.259181 Ag\n0.702875 0.381853 0.574431 Ag\n0.833271 0.369483 0.086454 Ag\n0.654471 0.228448 0.422614 Ag\n0.463789 0.630517 0.580213 Ag\n0.000000 0.228893 0.666667 Ag\n0.228893 0.000000 0.333333 Ag\n0.000000 0.934890 0.166667 Ag\n0.105289 0.143761 0.320217 Ag\n0.601295 0.682934 0.407486 Ag\n0.830177 0.830177 0.500000 Ag\n0.618147 0.321022 0.907765 Ag\n0.297125 0.678978 0.758902 Ag\n0.205491 0.760518 0.352096 Ag\n0.894711 0.038472 0.013116 Ag\n0.555027 0.794509 0.018763 Ag\n0.911661 0.851512 0.727341 O\n0.945561 0.764073 0.885392 O\n0.148488 0.060149 0.060674 O\n0.060149 0.148488 0.939326 O\n0.939851 0.088339 0.394007 O\n0.259171 0.348412 0.921785 O\n0.605379 0.425290 0.723269 O\n0.999914 0.333452 0.404359 O\n0.235927 0.181488 0.218726 O\n0.088339 0.939851 0.605993 O\n0.105959 0.612945 0.782223 O\n0.120250 0.839162 0.755293 O\n0.089240 0.740829 0.588452 O\n0.954946 0.502260 0.246914 O\n0.000086 0.333538 0.928975 O\n0.425290 0.605379 0.276731 O\n0.651588 0.910760 0.255118 O\n0.764073 0.945561 0.114608 O\n0.807604 0.760170 0.134651 O\n0.272056 0.753940 0.059070 O\n0.592366 0.016200 0.586646 O\n0.493014 0.387055 0.884444 O\n0.348412 0.259171 0.078215 O\n0.192396 0.952566 0.198682 O\n0.818512 0.054439 0.552059 O\n0.170252 0.787071 0.912808 O\n0.280429 0.849583 0.474042 O\n0.717869 0.157238 0.782159 O\n0.574710 0.180090 0.056602 O\n0.753940 0.272056 0.940930 O\n0.481884 0.727944 0.725737 O\n0.054439 0.818512 0.447941 O\n0.683820 0.922811 0.746562 O\n0.476911 0.091450 0.467868 O\n0.718912 0.879750 0.421959 O\n0.452685 0.497740 0.419753 O\n0.829748 0.616820 0.420526 O\n0.922811 0.683820 0.253438 O\n0.333538 0.000086 0.071025 O\n0.506986 0.894041 0.448889 O\n0.333452 0.999914 0.595641 O\n0.787071 0.170252 0.087192 O\n0.077189 0.761009 0.079896 O\n0.316180 0.238991 0.586771 O\n0.387055 0.493014 0.115556 O\n0.518116 0.246060 0.607597 O\n0.423833 0.407634 0.253312 O\n0.047434 0.239830 0.532015 O\n0.727944 0.481884 0.274263 O\n0.879750 0.718912 0.578041 O\n0.181488 0.235927 0.781274 O\n0.383180 0.212929 0.753859 O\n0.719571 0.569154 0.859291 O\n0.430846 0.150417 0.192625 O\n0.614538 0.523089 0.134535 O\n0.157238 0.717869 0.217841 O\n0.908550 0.385462 0.801202 O\n0.281088 0.160838 0.911374 O\n0.616820 0.829748 0.579474 O\n0.849583 0.280429 0.525958 O\n0.910760 0.651588 0.744882 O\n0.819910 0.394621 0.389935 O\n0.547315 0.045054 0.913581 O\n0.407634 0.423833 0.746688 O\n0.523089 0.614538 0.865465 O\n0.983800 0.576167 0.919979 O\n0.842762 0.560631 0.115492 O\n0.246060 0.518116 0.392403 O\n0.851512 0.911661 0.272659 O\n0.497740 0.452685 0.580247 O\n0.569154 0.719571 0.140709 O\n0.839162 0.120250 0.244707 O\n0.239830 0.047434 0.467985 O\n0.666462 0.666548 0.262308 O\n0.612945 0.105959 0.217777 O\n0.180090 0.574710 0.943398 O\n0.385462 0.908550 0.198798 O\n0.761009 0.077189 0.920104 O\n0.045054 0.547315 0.086419 O\n0.760170 0.807604 0.865349 O\n0.091450 0.476911 0.532132 O\n0.212929 0.383180 0.246141 O\n0.502260 0.954946 0.753086 O\n0.740829 0.089240 0.411548 O\n0.150417 0.430846 0.807375 O\n0.576167 0.983800 0.080021 O\n0.560631 0.842762 0.884508 O\n0.160838 0.281088 0.088626 O\n0.394621 0.819910 0.610065 O\n0.666548 0.666462 0.737692 O\n0.282131 0.439369 0.551174 O\n0.238991 0.316180 0.413229 O\n0.439369 0.282131 0.448826 O\n0.894041 0.506986 0.551111 O\n0.952566 0.192396 0.801318 O\n0.016200 0.592366 0.413354 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.435950092798424,
"density_atomic": 0.08026885282051278,
"volume": 2242.4638408934734,
"volume_molar": 7.502462721705968,
"formula_full": "Mn36 Ag48 O96",
"formula_reduced": "Mn3(AgO2)4",
"formula_anonymous": "A3B4C8",
"energy": -1161.98302599,
"energy_per_atom": -6.4554612554999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.98302599,
"band_gap": 0.2549000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 108.0065397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.524000Z",
"spacegroup": 152
},
{
"id": "mp-1203984",
"created_at": "2022-09-04T14:47:56.080981Z",
"structure_string": "Sm12 B52 O116\n1.0\n0.000000 -6.452869 0.000000\n-10.573528 0.000000 1.728551\n0.449098 0.000000 -30.891674\nSm B O\n12 52 116\ndirect\n0.729132 0.444092 0.320374 Sm\n0.729132 0.555908 0.179626 Sm\n0.270868 0.555908 0.679626 Sm\n0.270868 0.444092 0.820374 Sm\n0.206555 0.936269 0.327103 Sm\n0.206555 0.063731 0.172897 Sm\n0.793445 0.063731 0.672897 Sm\n0.793445 0.936269 0.827103 Sm\n0.595092 0.594913 0.452689 Sm\n0.595092 0.405087 0.047311 Sm\n0.404908 0.405087 0.547311 Sm\n0.404908 0.594913 0.952689 Sm\n0.209132 0.867964 0.571841 B\n0.209132 0.132036 0.928159 B\n0.790868 0.132036 0.428159 B\n0.790868 0.867964 0.071841 B\n0.228412 0.609104 0.350129 B\n0.228412 0.390896 0.149871 B\n0.771588 0.390896 0.649871 B\n0.771588 0.609104 0.850129 B\n0.126908 0.649734 0.429016 B\n0.126908 0.350266 0.070984 B\n0.873092 0.350266 0.570984 B\n0.873092 0.649734 0.929016 B\n0.379796 0.839633 0.209917 B\n0.379796 0.160367 0.290083 B\n0.620204 0.160367 0.790083 B\n0.620204 0.839633 0.709917 B\n0.274304 0.902493 0.683478 B\n0.274304 0.097507 0.816522 B\n0.725696 0.097507 0.316522 B\n0.725696 0.902493 0.183478 B\n0.256660 0.671675 0.043864 B\n0.256660 0.328325 0.456136 B\n0.743340 0.328325 0.956136 B\n0.743340 0.671675 0.543864 B\n0.104241 0.692121 0.512978 B\n0.104241 0.307879 0.987022 B\n0.895759 0.307879 0.487022 B\n0.895759 0.692121 0.012978 B\n0.268537 0.615360 0.192284 B\n0.268537 0.384640 0.307716 B\n0.731463 0.384640 0.807716 B\n0.731463 0.615360 0.692284 B\n0.110215 0.705381 0.871900 B\n0.110215 0.294619 0.628100 B\n0.889785 0.294619 0.128100 B\n0.889785 0.705381 0.371900 B\n0.246522 0.654319 0.584391 B\n0.246522 0.345681 0.915609 B\n0.753478 0.345681 0.415609 B\n0.753478 0.654319 0.084391 B\n0.477027 0.759581 0.854681 B\n0.477027 0.240419 0.645319 B\n0.522973 0.240419 0.145319 B\n0.522973 0.759581 0.354681 B\n0.024257 0.793151 0.215574 B\n0.024257 0.206849 0.284426 B\n0.975743 0.206849 0.784426 B\n0.975743 0.793151 0.715574 B\n0.222855 0.935438 0.868398 B\n0.222855 0.064562 0.631602 B\n0.777145 0.064562 0.131602 B\n0.777145 0.935438 0.368398 B\n0.428734 0.701578 0.199329 O\n0.428734 0.298422 0.300671 O\n0.571266 0.298422 0.800671 O\n0.571266 0.701578 0.699329 O\n0.067751 0.832243 0.863595 O\n0.067751 0.167757 0.636405 O\n0.932249 0.167757 0.136405 O\n0.932249 0.832243 0.363595 O\n0.156261 0.986469 0.664980 O\n0.156261 0.013531 0.835020 O\n0.843739 0.013531 0.335020 O\n0.843739 0.986469 0.164980 O\n0.069620 0.687663 0.918877 O\n0.069620 0.312337 0.581123 O\n0.930380 0.312337 0.081123 O\n0.930380 0.687663 0.418877 O\n0.334665 0.670841 0.863593 O\n0.334665 0.329159 0.636407 O\n0.665335 0.329159 0.136407 O\n0.665335 0.670841 0.363593 O\n0.381867 0.874784 0.258280 O\n0.381867 0.125216 0.241720 O\n0.618133 0.125216 0.741720 O\n0.618133 0.874784 0.758280 O\n0.299441 0.561937 0.759941 O\n0.299441 0.438063 0.740059 O\n0.700559 0.438063 0.240059 O\n0.700559 0.561937 0.259941 O\n0.324023 0.728205 0.341147 O\n0.324023 0.271795 0.158853 O\n0.675977 0.271795 0.658853 O\n0.675977 0.728205 0.841147 O\n0.310059 0.566197 0.608499 O\n0.310059 0.433803 0.891501 O\n0.689941 0.433803 0.391501 O\n0.689941 0.566197 0.108499 O\n0.485753 0.915070 0.686741 O\n0.485753 0.084930 0.813259 O\n0.514247 0.084930 0.313259 O\n0.514247 0.915070 0.186741 O\n0.168920 0.604806 0.543130 O\n0.168920 0.395194 0.956870 O\n0.831080 0.395194 0.456870 O\n0.831080 0.604806 0.043130 O\n0.338775 0.495638 0.177078 O\n0.338775 0.504362 0.322922 O\n0.661225 0.504362 0.822922 O\n0.661225 0.495638 0.677078 O\n0.212950 0.994360 0.587141 O\n0.212950 0.005640 0.912859 O\n0.787050 0.005640 0.412859 O\n0.787050 0.994360 0.087141 O\n0.435135 0.885625 0.858435 O\n0.435135 0.114376 0.641565 O\n0.564865 0.114376 0.141565 O\n0.564865 0.885625 0.358435 O\n0.065436 0.649712 0.200749 O\n0.065436 0.350288 0.299251 O\n0.934564 0.350288 0.799251 O\n0.934564 0.649712 0.700749 O\n0.259908 0.782414 0.599852 O\n0.259908 0.217586 0.900148 O\n0.740092 0.217586 0.400148 O\n0.740092 0.782414 0.099852 O\n0.226541 0.930630 0.087071 O\n0.226541 0.069370 0.412929 O\n0.773459 0.069370 0.912929 O\n0.773459 0.930630 0.587071 O\n0.187995 0.805075 0.701859 O\n0.187995 0.194925 0.798141 O\n0.812005 0.194925 0.298141 O\n0.812005 0.805075 0.201859 O\n0.005834 0.606952 0.342346 O\n0.005834 0.393048 0.157654 O\n0.994166 0.393048 0.657654 O\n0.994166 0.606952 0.842346 O\n0.125414 0.678443 0.008226 O\n0.125414 0.321557 0.491774 O\n0.874586 0.321557 0.991774 O\n0.874586 0.678443 0.508226 O\n0.203124 0.648884 0.470389 O\n0.203124 0.351116 0.029611 O\n0.796876 0.351116 0.529611 O\n0.796876 0.648884 0.970389 O\n0.273502 0.605780 0.397479 O\n0.273502 0.394220 0.102521 O\n0.726498 0.394220 0.602521 O\n0.726498 0.605780 0.897479 O\n0.946307 0.827109 0.763143 O\n0.946307 0.172891 0.736857 O\n0.053693 0.172891 0.236857 O\n0.053693 0.827109 0.263143 O\n0.159492 0.822714 0.529003 O\n0.159492 0.177286 0.970997 O\n0.840508 0.177286 0.470997 O\n0.840508 0.822714 0.029003 O\n0.172294 0.863030 0.194030 O\n0.172294 0.136970 0.305970 O\n0.827706 0.136970 0.805970 O\n0.827706 0.863030 0.694030 O\n0.422108 0.593548 0.031931 O\n0.422108 0.406452 0.468069 O\n0.577892 0.406452 0.968069 O\n0.577892 0.593548 0.531931 O\n0.225899 0.734848 0.085929 O\n0.225899 0.265152 0.414071 O\n0.774101 0.265152 0.914071 O\n0.774101 0.734848 0.585929 O\n0.434936 0.829572 0.973607 O\n0.434936 0.170428 0.526393 O\n0.565064 0.170428 0.026393 O\n0.565064 0.829572 0.473607 O\n0.224510 0.935603 0.016487 O\n0.224510 0.064397 0.483513 O\n0.775490 0.064397 0.983513 O\n0.775490 0.935603 0.516487 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 3.334494071646111,
"density_atomic": 0.0856035312942642,
"volume": 2102.7169940133153,
"volume_molar": 7.034920953551256,
"formula_full": "Sm12 B52 O116",
"formula_reduced": "Sm3B13O29",
"formula_anonymous": "A3B13C29",
"energy": -1383.38966163,
"energy_per_atom": -7.685498120166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1364.71366163,
"band_gap": 0.0204999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.846000Z",
"spacegroup": 13
},
{
"id": "mp-699932",
"created_at": "2022-09-04T14:43:18.033995Z",
"structure_string": "Ba12 Li8 Mo16 P24 Cl8 O112\n1.0\n9.333587 0.000000 0.000000\n0.000000 15.931387 0.000000\n0.000000 0.000000 18.402499\nBa Li Mo P Cl O\n12 8 16 24 8 112\ndirect\n0.992549 0.552509 0.332012 Ba\n0.924019 0.033395 0.434572 Ba\n0.575981 0.966605 0.934572 Ba\n0.007451 0.052509 0.167988 Ba\n0.507451 0.447491 0.832012 Ba\n0.424019 0.466605 0.565428 Ba\n0.560307 0.510199 0.092263 Ba\n0.492549 0.947491 0.667988 Ba\n0.439693 0.010199 0.407737 Ba\n0.075981 0.533395 0.065428 Ba\n0.060307 0.989801 0.907737 Ba\n0.939693 0.489801 0.592263 Ba\n0.351068 0.947530 0.218021 Li\n0.851068 0.552470 0.781980 Li\n0.148932 0.052470 0.718020 Li\n0.579257 0.088200 0.132635 Li\n0.648932 0.447530 0.281979 Li\n0.420743 0.588200 0.367365 Li\n0.079257 0.411800 0.867365 Li\n0.920743 0.911800 0.632635 Li\n0.284561 0.720362 0.248691 Mo\n0.785865 0.806915 0.251374 Mo\n0.215439 0.279638 0.748691 Mo\n0.282987 0.794795 0.001227 Mo\n0.784561 0.779638 0.751309 Mo\n0.714821 0.294582 0.998650 Mo\n0.717013 0.294795 0.498773 Mo\n0.214821 0.205418 0.001350 Mo\n0.217013 0.205205 0.501227 Mo\n0.782987 0.705205 0.998773 Mo\n0.214135 0.306915 0.248626 Mo\n0.714135 0.193085 0.751374 Mo\n0.285179 0.794582 0.501350 Mo\n0.785179 0.705418 0.498650 Mo\n0.715439 0.220362 0.251309 Mo\n0.285865 0.693085 0.748626 Mo\n0.187638 0.995146 0.557777 P\n0.029152 0.774445 0.376863 P\n0.461605 0.246385 0.374592 P\n0.687638 0.504854 0.442223 P\n0.812362 0.495146 0.942223 P\n0.464253 0.241167 0.625533 P\n0.467240 0.270907 0.124687 P\n0.178563 0.491580 0.730953 P\n0.964253 0.258833 0.374467 P\n0.321437 0.508420 0.230953 P\n0.529152 0.725555 0.623137 P\n0.038395 0.753615 0.874592 P\n0.678563 0.008420 0.269047 P\n0.470848 0.225555 0.876863 P\n0.967240 0.229093 0.875313 P\n0.035747 0.758833 0.125533 P\n0.312362 0.004854 0.057777 P\n0.532760 0.770907 0.375313 P\n0.032760 0.729093 0.624687 P\n0.535747 0.741167 0.874467 P\n0.821437 0.991580 0.769047 P\n0.970848 0.274445 0.123137 P\n0.538395 0.746385 0.125408 P\n0.961605 0.253615 0.625408 P\n0.837732 0.505949 0.187798 Cl\n0.162268 0.005949 0.312202 Cl\n0.836044 0.003920 0.035500 Cl\n0.663956 0.996080 0.535500 Cl\n0.336044 0.496080 0.964500 Cl\n0.337732 0.994051 0.812202 Cl\n0.163956 0.503920 0.464500 Cl\n0.662268 0.494051 0.687798 Cl\n0.450416 0.684311 0.822822 O\n0.439014 0.801040 0.920146 O\n0.302394 0.690715 0.479744 O\n0.796868 0.980249 0.850677 O\n0.874684 0.316878 0.577685 O\n0.945213 0.705946 0.419683 O\n0.703132 0.019751 0.350677 O\n0.566190 0.208403 0.166415 O\n0.440988 0.830901 0.423297 O\n0.127632 0.826438 0.426892 O\n0.624688 0.682638 0.923275 O\n0.259552 0.688273 0.006736 O\n0.864957 0.197363 0.331426 O\n0.639815 0.803522 0.168345 O\n0.479419 0.495699 0.248408 O\n0.625316 0.683122 0.077685 O\n0.531340 0.533378 0.442270 O\n0.219050 0.439001 0.261444 O\n0.197852 0.200831 0.232191 O\n0.875312 0.317362 0.423275 O\n0.054787 0.205946 0.080317 O\n0.940988 0.669099 0.576703 O\n0.560986 0.301040 0.579854 O\n0.291328 0.926631 0.524390 O\n0.694011 0.327093 0.260274 O\n0.298864 0.929200 0.001453 O\n0.444156 0.803613 0.077467 O\n0.135043 0.697363 0.168574 O\n0.072312 0.335695 0.162518 O\n0.124688 0.817362 0.076725 O\n0.798864 0.570800 0.998547 O\n0.791327 0.573369 0.475610 O\n0.697852 0.299169 0.767809 O\n0.572312 0.164305 0.837482 O\n0.780950 0.939001 0.238556 O\n0.860185 0.196478 0.668345 O\n0.066190 0.291597 0.833585 O\n0.805989 0.672907 0.760274 O\n0.882478 0.172955 0.822876 O\n0.927688 0.835695 0.337482 O\n0.375312 0.182638 0.576725 O\n0.433810 0.708403 0.333585 O\n0.445213 0.794054 0.580317 O\n0.617848 0.778958 0.678001 O\n0.125316 0.816878 0.922315 O\n0.059012 0.169099 0.923297 O\n0.520581 0.995699 0.251592 O\n0.055844 0.196387 0.577467 O\n0.139815 0.696478 0.831655 O\n0.979419 0.004301 0.751592 O\n0.244436 0.018414 0.632704 O\n0.296868 0.519751 0.149323 O\n0.117522 0.672955 0.677124 O\n0.933810 0.791597 0.666415 O\n0.719050 0.060999 0.738556 O\n0.755564 0.518414 0.867296 O\n0.427688 0.664305 0.662518 O\n0.744436 0.481586 0.367296 O\n0.627632 0.673562 0.573108 O\n0.945436 0.809730 0.824145 O\n0.729712 0.090066 0.225889 O\n0.201136 0.070800 0.501453 O\n0.203132 0.480249 0.649323 O\n0.872368 0.326438 0.073108 O\n0.240448 0.311727 0.506736 O\n0.708673 0.426631 0.975610 O\n0.229712 0.409934 0.774111 O\n0.635043 0.802637 0.831426 O\n0.031340 0.966622 0.557730 O\n0.382478 0.327045 0.177124 O\n0.302148 0.799169 0.732191 O\n0.364957 0.302637 0.668574 O\n0.555844 0.303613 0.422533 O\n0.468660 0.033378 0.057730 O\n0.802148 0.700831 0.267809 O\n0.117848 0.721042 0.321999 O\n0.131584 0.785447 0.579042 O\n0.270288 0.590066 0.274111 O\n0.020581 0.504301 0.748408 O\n0.374684 0.183122 0.422315 O\n0.944156 0.696387 0.922533 O\n0.559012 0.330901 0.076703 O\n0.868416 0.285447 0.920958 O\n0.054564 0.309730 0.675855 O\n0.208672 0.073369 0.024390 O\n0.280950 0.560999 0.761444 O\n0.802394 0.809285 0.520256 O\n0.631584 0.714553 0.420958 O\n0.445436 0.690270 0.175855 O\n0.360185 0.303522 0.331655 O\n0.701136 0.429200 0.498547 O\n0.554564 0.190270 0.324145 O\n0.194011 0.172907 0.739726 O\n0.372368 0.173562 0.926892 O\n0.770288 0.909934 0.725889 O\n0.697606 0.190715 0.020256 O\n0.305989 0.827093 0.239726 O\n0.197606 0.309285 0.979744 O\n0.882152 0.221042 0.178001 O\n0.255564 0.981586 0.132704 O\n0.049584 0.315689 0.322822 O\n0.368416 0.214553 0.079042 O\n0.759552 0.811727 0.993264 O\n0.060986 0.198960 0.420146 O\n0.968660 0.466622 0.942270 O\n0.382152 0.278958 0.821999 O\n0.740448 0.188273 0.493264 O\n0.549584 0.184311 0.677178 O\n0.939014 0.698960 0.079854 O\n0.617522 0.827045 0.322876 O\n0.554787 0.294054 0.919683 O\n0.950416 0.815689 0.177178 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Mo",
"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Li-Mo-O-P",
"density": 3.675849729936488,
"density_atomic": 0.0657799493649361,
"volume": 2736.3961471206107,
"volume_molar": 9.154979318378881,
"formula_full": "Ba12 Li8 Mo16 P24 Cl8 O112",
"formula_reduced": "Ba3Li2Mo4P6(ClO14)2",
"formula_anonymous": "A2B2C3D4E6F28",
"energy": -1386.49593043,
"energy_per_atom": -7.702755169055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1253.40793043,
"band_gap": 2.1138,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9996547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.407000Z",
"spacegroup": 19
},
{
"id": "mp-1212978",
"created_at": "2022-09-04T14:43:06.451595Z",
"structure_string": "K14 Nb28 P18 O120\n1.0\n-0.000000 0.000000 -6.551507\n0.000000 -10.787074 0.000000\n-37.450442 0.000000 -0.000000\nK Nb P O\n14 28 18 120\ndirect\n0.456732 0.500000 0.750000 K\n0.543268 0.500000 0.250000 K\n0.966663 0.000000 0.388343 K\n0.033337 0.000000 0.611657 K\n0.966663 0.000000 0.111657 K\n0.033337 0.000000 0.888343 K\n0.755870 0.500000 0.392926 K\n0.244130 0.500000 0.607074 K\n0.755870 0.500000 0.107074 K\n0.244130 0.500000 0.892926 K\n0.274257 0.000000 0.750000 K\n0.725743 0.000000 0.250000 K\n-0.000000 0.000000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.519933 0.000000 0.946365 Nb\n0.480067 0.000000 0.053635 Nb\n0.519933 0.000000 0.553635 Nb\n0.480067 0.000000 0.446365 Nb\n0.954550 0.683572 0.750000 Nb\n0.045450 0.316428 0.250000 Nb\n0.954550 0.316428 0.750000 Nb\n0.045450 0.683572 0.250000 Nb\n0.743823 0.675657 0.945135 Nb\n0.256177 0.324343 0.054865 Nb\n0.743823 0.324343 0.554865 Nb\n0.256177 0.675657 0.054865 Nb\n0.256177 0.675657 0.445135 Nb\n0.743823 0.324343 0.945135 Nb\n0.256177 0.324343 0.445135 Nb\n0.743823 0.675657 0.554865 Nb\n0.753668 0.677686 0.842455 Nb\n0.246332 0.322314 0.157545 Nb\n0.753668 0.322314 0.657545 Nb\n0.246332 0.677686 0.157545 Nb\n0.246332 0.677686 0.342455 Nb\n0.753668 0.322314 0.842455 Nb\n0.246332 0.322314 0.342455 Nb\n0.753668 0.677686 0.657545 Nb\n0.544447 0.000000 0.841761 Nb\n0.455553 0.000000 0.158239 Nb\n0.544447 0.000000 0.658239 Nb\n0.455553 0.000000 0.341761 Nb\n0.754475 0.738184 0.460686 P\n0.245525 0.261816 0.539314 P\n0.754475 0.261816 0.039314 P\n0.245525 0.738184 0.539314 P\n0.245525 0.738184 0.960686 P\n0.754475 0.261816 0.460686 P\n0.245525 0.261816 0.960686 P\n0.754475 0.738184 0.039314 P\n0.772707 0.000000 0.750000 P\n0.227293 0.000000 0.250000 P\n0.746082 0.738214 0.324247 P\n0.253918 0.261786 0.675753 P\n0.746082 0.261786 0.175753 P\n0.253918 0.738214 0.675753 P\n0.253918 0.738214 0.824247 P\n0.746082 0.261786 0.324247 P\n0.253918 0.261786 0.824247 P\n0.746082 0.738214 0.175753 P\n0.431438 0.661999 0.947483 O\n0.568562 0.338001 0.052517 O\n0.431438 0.338001 0.552517 O\n0.568562 0.661999 0.052517 O\n0.568562 0.661999 0.447483 O\n0.431438 0.338001 0.947483 O\n0.568562 0.338001 0.447483 O\n0.431438 0.661999 0.552517 O\n0.789134 0.699564 0.285456 O\n0.210866 0.300436 0.714544 O\n0.789134 0.300436 0.214544 O\n0.210866 0.699564 0.714544 O\n0.210866 0.699564 0.785456 O\n0.789134 0.300436 0.285456 O\n0.210866 0.300436 0.785456 O\n0.789134 0.699564 0.214544 O\n0.933047 0.703656 0.348246 O\n0.066953 0.296344 0.651754 O\n0.933047 0.296344 0.151754 O\n0.066953 0.703656 0.651754 O\n0.066953 0.703656 0.848246 O\n0.933047 0.296344 0.348246 O\n0.066953 0.296344 0.848246 O\n0.933047 0.703656 0.151754 O\n0.298743 0.877165 0.827053 O\n0.701257 0.122835 0.172947 O\n0.298743 0.122835 0.672947 O\n0.701257 0.877165 0.172947 O\n0.701257 0.877165 0.327053 O\n0.298743 0.122835 0.827053 O\n0.701257 0.122835 0.327053 O\n0.298743 0.877165 0.672947 O\n0.632678 0.000000 0.783588 O\n0.367322 0.000000 0.216412 O\n0.632678 0.000000 0.716412 O\n0.367322 0.000000 0.283588 O\n0.917834 0.883938 0.750000 O\n0.082166 0.116062 0.250000 O\n0.917834 0.116062 0.750000 O\n0.082166 0.883938 0.250000 O\n0.945713 0.681937 0.442200 O\n0.054287 0.318063 0.557800 O\n0.945713 0.318063 0.057800 O\n0.054287 0.681937 0.557800 O\n0.054287 0.681937 0.942200 O\n0.945713 0.318063 0.442200 O\n0.054287 0.318063 0.942200 O\n0.945713 0.681937 0.057800 O\n0.464359 0.000000 0.890933 O\n0.535641 0.000000 0.109067 O\n0.464359 0.000000 0.609067 O\n0.535641 0.000000 0.390933 O\n0.723748 0.863311 0.846740 O\n0.276252 0.136689 0.153260 O\n0.723748 0.136689 0.653260 O\n0.276252 0.863311 0.153260 O\n0.276252 0.863311 0.346740 O\n0.723748 0.136689 0.846740 O\n0.276252 0.136689 0.346740 O\n0.723748 0.863311 0.653260 O\n0.774884 0.683228 0.789636 O\n0.225116 0.316772 0.210364 O\n0.774884 0.316772 0.710364 O\n0.225116 0.683228 0.210364 O\n0.225116 0.683228 0.289636 O\n0.774884 0.316772 0.789636 O\n0.225116 0.316772 0.289636 O\n0.774884 0.683228 0.710364 O\n0.704418 0.866403 0.941569 O\n0.295582 0.133597 0.058431 O\n0.704418 0.133597 0.558431 O\n0.295582 0.866403 0.058431 O\n0.295582 0.866403 0.441569 O\n0.704418 0.133597 0.941569 O\n0.295582 0.133597 0.441569 O\n0.704418 0.866403 0.558431 O\n0.735472 0.660622 0.895426 O\n0.264528 0.339378 0.104574 O\n0.735472 0.339378 0.604574 O\n0.264528 0.660622 0.104574 O\n0.264528 0.660622 0.395426 O\n0.735472 0.339378 0.895426 O\n0.264528 0.339378 0.395426 O\n0.735472 0.660622 0.604574 O\n0.788869 0.500000 0.840386 O\n0.211131 0.500000 0.159614 O\n0.788869 0.500000 0.659614 O\n0.211131 0.500000 0.340386 O\n0.739629 0.874002 0.448702 O\n0.260371 0.125998 0.551298 O\n0.739629 0.125998 0.051298 O\n0.260371 0.874002 0.551298 O\n0.260371 0.874002 0.948702 O\n0.739629 0.125998 0.448702 O\n0.260371 0.125998 0.948702 O\n0.739629 0.874002 0.051298 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.772299 0.726421 0.998790 O\n0.227701 0.273579 0.001210 O\n0.772299 0.273579 0.501210 O\n0.227701 0.726421 0.001210 O\n0.227701 0.726421 0.498790 O\n0.772299 0.273579 0.998790 O\n0.227701 0.273579 0.498790 O\n0.772299 0.726421 0.501210 O\n0.439952 0.661803 0.838666 O\n0.560048 0.338197 0.161334 O\n0.439952 0.338197 0.661334 O\n0.560048 0.661803 0.161334 O\n0.560048 0.661803 0.338666 O\n0.439952 0.338197 0.838666 O\n0.560048 0.338197 0.338666 O\n0.439952 0.661803 0.661334 O\n0.752461 0.500000 0.955658 O\n0.247539 0.500000 0.044342 O\n0.752461 0.500000 0.544342 O\n0.247539 0.500000 0.455658 O\n0.984484 0.500000 0.750000 O\n0.015516 0.500000 0.250000 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 3.5299070005546107,
"density_atomic": 0.06800967351125169,
"volume": 2646.682313071542,
"volume_molar": 8.854829686844008,
"formula_full": "K14 Nb28 P18 O120",
"formula_reduced": "K7Nb14(P3O20)3",
"formula_anonymous": "A7B9C14D60",
"energy": -1515.9035751400002,
"energy_per_atom": -8.421686528555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1433.46357514,
"band_gap": 0.0907999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0049603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.531000Z",
"spacegroup": 51
}
]
}