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=-energy&page=11554",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11552",
"results": [
{
"id": "mp-707924",
"created_at": "2022-09-04T14:46:23.049684Z",
"structure_string": "In8 P8 H32 N8 O40\n1.0\n9.578772 0.000000 0.000000\n0.000000 9.578772 0.000000\n0.000000 0.000000 11.216999\nIn P H N O\n8 8 32 8 40\ndirect\n0.596466 0.403534 0.250000 In\n0.403534 0.596466 0.750000 In\n0.903534 0.903534 0.500000 In\n0.096466 0.096466 0.000000 In\n0.153652 0.846348 0.250000 In\n0.846348 0.153652 0.750000 In\n0.346348 0.346348 0.500000 In\n0.653652 0.653652 0.000000 In\n0.838962 0.685590 0.255349 P\n0.161038 0.314410 0.755349 P\n0.185590 0.661038 0.505349 P\n0.814410 0.338962 0.005349 P\n0.314410 0.161038 0.244651 P\n0.685590 0.838962 0.744651 P\n0.661038 0.185590 0.494651 P\n0.338962 0.814410 0.994651 P\n0.940507 0.234420 0.317721 H\n0.059493 0.765580 0.817721 H\n0.734420 0.559493 0.567721 H\n0.265580 0.440507 0.067721 H\n0.765580 0.059493 0.182279 H\n0.234420 0.940507 0.682279 H\n0.559493 0.734420 0.432279 H\n0.440507 0.265580 0.932279 H\n0.981576 0.394602 0.367537 H\n0.018424 0.605398 0.867537 H\n0.894602 0.518424 0.617537 H\n0.105398 0.481576 0.117537 H\n0.605398 0.018424 0.132463 H\n0.394602 0.981576 0.632463 H\n0.518424 0.894602 0.382463 H\n0.481576 0.105398 0.882463 H\n0.943208 0.369562 0.224484 H\n0.056792 0.630438 0.724484 H\n0.869562 0.556792 0.474484 H\n0.130438 0.443208 0.974484 H\n0.630438 0.056792 0.275516 H\n0.369562 0.943208 0.775516 H\n0.556792 0.869562 0.525516 H\n0.443208 0.130438 0.025516 H\n0.096415 0.302934 0.288043 H\n0.903585 0.697066 0.788043 H\n0.802934 0.403585 0.538043 H\n0.197066 0.596415 0.038043 H\n0.697066 0.903585 0.211957 H\n0.302934 0.096415 0.711957 H\n0.403585 0.802934 0.461957 H\n0.596415 0.197066 0.961957 H\n0.990558 0.326544 0.298190 N\n0.009442 0.673456 0.798190 N\n0.826544 0.509442 0.548190 N\n0.173456 0.490558 0.048190 N\n0.673456 0.009442 0.201810 N\n0.326544 0.990558 0.701810 N\n0.509442 0.826544 0.451810 N\n0.490558 0.173456 0.951810 N\n0.765849 0.751064 0.144103 O\n0.234151 0.248936 0.644103 O\n0.251064 0.734151 0.394103 O\n0.748936 0.265849 0.894103 O\n0.248936 0.234151 0.355897 O\n0.751064 0.765849 0.855897 O\n0.734151 0.251064 0.605897 O\n0.265849 0.748936 0.105897 O\n0.779942 0.538596 0.281870 O\n0.220058 0.461404 0.781870 O\n0.038596 0.720058 0.531870 O\n0.961404 0.279942 0.031870 O\n0.461404 0.220058 0.218130 O\n0.538596 0.779942 0.718130 O\n0.720058 0.038596 0.468130 O\n0.279942 0.961404 0.968130 O\n0.998785 0.673202 0.238597 O\n0.001215 0.326798 0.738597 O\n0.173202 0.501215 0.488597 O\n0.826798 0.498785 0.988597 O\n0.326798 0.001215 0.261403 O\n0.673202 0.998785 0.761403 O\n0.501215 0.173202 0.511403 O\n0.498785 0.826798 0.011403 O\n0.799864 0.782306 0.362254 O\n0.200136 0.217694 0.862254 O\n0.282306 0.700136 0.612254 O\n0.717694 0.299864 0.112254 O\n0.217694 0.200136 0.137746 O\n0.782306 0.799864 0.637746 O\n0.700136 0.282306 0.387746 O\n0.299864 0.717694 0.887746 O\n0.472775 0.490887 0.392543 O\n0.527225 0.509113 0.892543 O\n0.990887 0.027225 0.642543 O\n0.009113 0.972775 0.142543 O\n0.509113 0.527225 0.107457 O\n0.490887 0.472775 0.607457 O\n0.027225 0.990887 0.357457 O\n0.972775 0.009113 0.857457 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"In",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-In-N-O-P",
"density": 3.147204198025754,
"density_atomic": 0.09327706659852963,
"volume": 1029.1918850020236,
"volume_molar": 6.456185833887415,
"formula_full": "In8 P8 H32 N8 O40",
"formula_reduced": "InPH4NO5",
"formula_anonymous": "ABCD4E5",
"energy": -580.56089182,
"energy_per_atom": -6.047509289791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.19289182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.020000Z",
"spacegroup": 96
},
{
"id": "mp-1197719",
"created_at": "2022-09-04T14:44:51.827206Z",
"structure_string": "Cu4 As48 P16 S48 Br4\n1.0\n6.886629 -11.927992 0.000000\n6.886629 11.927992 0.000000\n0.000000 0.000000 22.059490\nCu As P S Br\n4 48 16 48 4\ndirect\n0.333333 0.666667 0.061116 Cu\n0.666667 0.333333 0.561116 Cu\n0.000000 0.000000 0.301992 Cu\n0.000000 0.000000 0.801992 Cu\n0.573300 0.515986 0.195278 As\n0.942686 0.426700 0.195278 As\n0.484014 0.057314 0.195278 As\n0.057314 0.484014 0.695278 As\n0.515986 0.573300 0.695278 As\n0.426700 0.942686 0.695278 As\n0.437696 0.343697 0.136798 As\n0.906000 0.562304 0.136798 As\n0.656303 0.094000 0.136798 As\n0.094000 0.656303 0.636798 As\n0.343697 0.437696 0.636798 As\n0.562304 0.906000 0.636798 As\n0.615825 0.490415 0.086805 As\n0.874589 0.384175 0.086805 As\n0.509585 0.125411 0.086805 As\n0.125411 0.509585 0.586804 As\n0.490415 0.615825 0.586804 As\n0.384175 0.874589 0.586804 As\n0.297432 0.547522 0.817879 As\n0.250089 0.702568 0.817879 As\n0.452478 0.749911 0.817879 As\n0.749911 0.452478 0.317879 As\n0.547522 0.297432 0.317879 As\n0.702568 0.250089 0.317879 As\n0.255194 0.392682 0.439385 As\n0.137488 0.744806 0.439385 As\n0.607318 0.862512 0.439385 As\n0.862512 0.607318 0.939385 As\n0.392682 0.255194 0.939385 As\n0.744806 0.137488 0.939385 As\n0.110527 0.425703 0.388705 As\n0.315176 0.889473 0.388705 As\n0.574297 0.684824 0.388705 As\n0.684824 0.574297 0.888705 As\n0.425703 0.110527 0.888705 As\n0.889473 0.315176 0.888705 As\n0.286842 0.467752 0.332564 As\n0.180910 0.713158 0.332564 As\n0.532248 0.819090 0.332564 As\n0.819090 0.532248 0.832564 As\n0.467752 0.286842 0.832564 As\n0.713158 0.180910 0.832564 As\n0.109547 0.007785 0.057865 As\n0.898237 0.890453 0.057865 As\n0.992215 0.101763 0.057865 As\n0.101763 0.992215 0.557865 As\n0.007785 0.109547 0.557865 As\n0.890453 0.898237 0.557865 As\n0.419840 0.572281 0.094630 P\n0.152440 0.580160 0.094630 P\n0.427719 0.847560 0.094630 P\n0.847560 0.427719 0.594630 P\n0.572281 0.419840 0.594630 P\n0.580160 0.152440 0.594630 P\n0.333333 0.666667 0.957421 P\n0.666667 0.333333 0.457421 P\n0.099293 0.185904 0.335569 P\n0.086610 0.900707 0.335569 P\n0.814096 0.913390 0.335569 P\n0.913390 0.814096 0.835569 P\n0.185904 0.099293 0.835569 P\n0.900707 0.086610 0.835569 P\n0.000000 0.000000 0.197599 P\n0.000000 0.000000 0.697599 P\n0.491975 0.621709 0.180885 S\n0.129734 0.508025 0.180885 S\n0.378291 0.870266 0.180885 S\n0.870266 0.378291 0.680885 S\n0.621709 0.491975 0.680885 S\n0.508025 0.129734 0.680885 S\n0.317866 0.397766 0.101855 S\n0.079900 0.682134 0.101855 S\n0.602234 0.920100 0.101855 S\n0.920100 0.602234 0.601855 S\n0.397766 0.317866 0.601855 S\n0.682134 0.079900 0.601855 S\n0.552947 0.593684 0.039254 S\n0.040737 0.447053 0.039254 S\n0.406316 0.959263 0.039254 S\n0.959263 0.406316 0.539254 S\n0.593684 0.552947 0.539254 S\n0.447053 0.040737 0.539254 S\n0.286678 0.510825 0.918334 S\n0.224147 0.713322 0.918334 S\n0.489175 0.775853 0.918334 S\n0.775853 0.489175 0.418334 S\n0.510825 0.286678 0.418334 S\n0.713322 0.224147 0.418334 S\n0.181480 0.207510 0.418933 S\n0.026031 0.818520 0.418933 S\n0.792490 0.973969 0.418933 S\n0.973969 0.792490 0.918933 S\n0.207510 0.181480 0.918933 S\n0.818520 0.026031 0.918933 S\n0.993821 0.252578 0.351039 S\n0.258756 0.006179 0.351039 S\n0.747422 0.741244 0.351039 S\n0.741244 0.747422 0.851039 S\n0.252578 0.993821 0.851039 S\n0.006179 0.258756 0.851039 S\n0.225652 0.306529 0.279599 S\n0.080877 0.774348 0.279599 S\n0.693471 0.919123 0.279599 S\n0.919123 0.693471 0.779599 S\n0.306529 0.225652 0.779599 S\n0.774348 0.080877 0.779599 S\n0.143844 0.012025 0.157976 S\n0.868181 0.856156 0.157976 S\n0.987975 0.131819 0.157976 S\n0.131819 0.987975 0.657976 S\n0.012025 0.143844 0.657976 S\n0.856156 0.868181 0.657976 S\n0.666667 0.333333 0.181708 Br\n0.333333 0.666667 0.681708 Br\n0.333333 0.666667 0.441272 Br\n0.666667 0.333333 0.941272 Br\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Cu",
"As",
"P",
"S",
"Br"
],
"chemical_system": "As-Br-Cu-P-S",
"density": 2.8429746364371438,
"density_atomic": 0.0331117211879737,
"volume": 3624.094299380137,
"volume_molar": 18.187338331983973,
"formula_full": "Cu4 As48 P16 S48 Br4",
"formula_reduced": "CuAs12P4S12Br",
"formula_anonymous": "ABC4D12E12",
"energy": -580.56608764,
"energy_per_atom": -4.838050730333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.28608764,
"band_gap": 2.2876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0817416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.958000Z",
"spacegroup": 159
},
{
"id": "mp-705430",
"created_at": "2022-09-04T14:47:04.676995Z",
"structure_string": "Mn24 O48\n1.0\n2.924109 -5.064706 0.000000\n2.924109 5.064706 0.000000\n0.000000 0.000000 28.638432\nMn O\n24 48\ndirect\n0.009428 0.504714 0.083092 Mn\n0.495286 0.504714 0.083092 Mn\n0.495286 0.990572 0.083092 Mn\n0.340942 0.170471 0.249314 Mn\n0.829529 0.170471 0.249314 Mn\n0.829529 0.659058 0.249314 Mn\n0.667008 0.833504 0.416362 Mn\n0.000000 0.000000 0.142051 Mn\n0.000000 0.000000 0.332345 Mn\n0.166496 0.833504 0.416362 Mn\n0.000196 0.500098 0.583222 Mn\n0.166496 0.332992 0.416362 Mn\n0.499902 0.500098 0.583222 Mn\n0.333333 0.666667 0.499729 Mn\n0.333484 0.166742 0.749926 Mn\n0.499902 0.999804 0.583222 Mn\n0.666667 0.333333 0.666478 Mn\n0.833258 0.166742 0.749926 Mn\n0.833258 0.666516 0.749926 Mn\n0.666185 0.833092 0.916703 Mn\n0.166908 0.833092 0.916703 Mn\n0.000000 0.000000 0.833235 Mn\n0.166908 0.333815 0.916703 Mn\n0.666667 0.333333 0.977900 Mn\n0.180289 0.360577 0.049472 O\n0.180289 0.819711 0.049472 O\n0.333333 0.666667 0.118715 O\n0.639423 0.819711 0.049472 O\n0.356178 0.178089 0.120333 O\n0.510292 0.020585 0.216327 O\n0.666667 0.333333 0.048616 O\n0.510292 0.489708 0.216327 O\n0.666667 0.333333 0.284515 O\n0.821911 0.178089 0.120333 O\n0.979415 0.489708 0.216327 O\n0.821911 0.643822 0.120333 O\n0.853828 0.707657 0.377350 O\n0.710124 0.855062 0.288322 O\n0.000000 0.000000 0.450463 O\n0.000000 0.000000 0.212579 O\n0.853828 0.146172 0.377350 O\n0.144938 0.855062 0.288322 O\n0.292343 0.146172 0.377350 O\n0.144938 0.289876 0.288322 O\n0.041365 0.520682 0.455695 O\n0.187124 0.374248 0.544242 O\n0.333333 0.666667 0.382415 O\n0.333333 0.666667 0.617292 O\n0.187124 0.812876 0.544242 O\n0.479318 0.520682 0.455695 O\n0.625752 0.812876 0.544242 O\n0.479318 0.958635 0.455695 O\n0.374606 0.187303 0.622475 O\n0.520469 0.040938 0.710937 O\n0.666667 0.333333 0.549248 O\n0.812697 0.187303 0.622475 O\n0.520469 0.479531 0.710937 O\n0.666667 0.333333 0.783990 O\n0.812697 0.625394 0.622475 O\n0.959062 0.479531 0.710937 O\n0.854012 0.708024 0.877612 O\n0.707914 0.853957 0.789175 O\n0.000000 0.000000 0.951244 O\n0.000000 0.000000 0.715949 O\n0.146043 0.853957 0.789175 O\n0.854012 0.145988 0.877612 O\n0.146043 0.292086 0.789175 O\n0.291976 0.145988 0.877612 O\n0.022544 0.511272 0.952258 O\n0.488728 0.511272 0.952258 O\n0.333333 0.666667 0.883120 O\n0.488728 0.977456 0.952258 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.084483868593693,
"density_atomic": 0.08488001881292405,
"volume": 848.2561739140083,
"volume_molar": 7.094886222012775,
"formula_full": "Mn24 O48",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -580.56835268,
"energy_per_atom": -8.063449342777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.56035268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.104808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.469000Z",
"spacegroup": 156
},
{
"id": "mp-776829",
"created_at": "2022-09-04T14:39:40.642815Z",
"structure_string": "Li8 Mn7 Cr1 P12 O48\n1.0\n8.563375 0.000000 0.000000\n0.005135 8.798695 0.000000\n0.017312 0.047668 11.971702\nLi Mn Cr P O\n8 7 1 12 48\ndirect\n0.215893 0.721902 0.180784 Li\n0.215274 0.777527 0.819988 Li\n0.284821 0.222203 0.318569 Li\n0.284115 0.279599 0.681085 Li\n0.716753 0.721365 0.320354 Li\n0.716366 0.777182 0.680678 Li\n0.783857 0.222552 0.180839 Li\n0.783880 0.278502 0.819305 Li\n0.246596 0.962623 0.612937 Mn\n0.248704 0.535591 0.385981 Mn\n0.251215 0.036531 0.113405 Mn\n0.250508 0.464603 0.886179 Mn\n0.748021 0.536167 0.114717 Mn\n0.748263 0.963343 0.886640 Mn\n0.751374 0.036631 0.385644 Mn\n0.751792 0.463839 0.616134 Cr\n0.036366 0.247410 0.500157 P\n0.464010 0.750468 0.999836 P\n0.535113 0.249869 0.999991 P\n0.964657 0.748952 0.500578 P\n0.105582 0.394001 0.147169 P\n0.105657 0.105957 0.852034 P\n0.393470 0.608144 0.645839 P\n0.394049 0.894015 0.353048 P\n0.605697 0.105676 0.646307 P\n0.605381 0.394188 0.352649 P\n0.894033 0.605692 0.855268 P\n0.894074 0.894488 0.147135 P\n0.059223 0.642193 0.425146 O\n0.058846 0.857967 0.575875 O\n0.075248 0.897327 0.157078 O\n0.074663 0.604778 0.844015 O\n0.145135 0.157844 0.583514 O\n0.146918 0.333800 0.418892 O\n0.155957 0.438081 0.028953 O\n0.155659 0.061044 0.970427 O\n0.158991 0.232944 0.180591 O\n0.158129 0.265771 0.818245 O\n0.177898 0.515587 0.226698 O\n0.178658 0.983273 0.773098 O\n0.321538 0.015794 0.274075 O\n0.320291 0.488246 0.726238 O\n0.337461 0.771055 0.678034 O\n0.340754 0.732984 0.319853 O\n0.344277 0.562892 0.527822 O\n0.344774 0.938017 0.472254 O\n0.357363 0.836548 0.083315 O\n0.357897 0.666437 0.917092 O\n0.423946 0.102650 0.656478 O\n0.424421 0.396850 0.341282 O\n0.441656 0.141332 0.075288 O\n0.442245 0.357488 0.924427 O\n0.557045 0.643056 0.075954 O\n0.558346 0.858652 0.923813 O\n0.573145 0.606116 0.656946 O\n0.574542 0.895910 0.343069 O\n0.643780 0.335915 0.081591 O\n0.644075 0.161943 0.917255 O\n0.655941 0.061181 0.528420 O\n0.656328 0.437770 0.469653 O\n0.657387 0.233335 0.318799 O\n0.658553 0.267204 0.678945 O\n0.678434 0.515638 0.272191 O\n0.677945 0.984563 0.726817 O\n0.821711 0.015920 0.226429 O\n0.823000 0.485152 0.776174 O\n0.841490 0.733557 0.180986 O\n0.840213 0.768067 0.820534 O\n0.845257 0.565054 0.974273 O\n0.844218 0.938778 0.028331 O\n0.855522 0.661658 0.581729 O\n0.857700 0.836235 0.418718 O\n0.924589 0.103140 0.841851 O\n0.925309 0.395432 0.157934 O\n0.944502 0.140267 0.424290 O\n0.943507 0.355533 0.573353 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.0038810575320665,
"density_atomic": 0.08425476435320732,
"volume": 902.0261415888336,
"volume_molar": 7.147537360325851,
"formula_full": "Li8 Mn7 Cr1 P12 O48",
"formula_reduced": "Li8Mn7Cr(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -580.5934681299999,
"energy_per_atom": -7.639387738552631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.94246813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.3159829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.999000Z",
"spacegroup": 1
},
{
"id": "mp-1195447",
"created_at": "2022-09-04T14:45:37.076126Z",
"structure_string": "Rb16 Th2 Mo12 O48\n1.0\n9.204581 5.478927 0.000000\n-9.204581 5.478927 0.000000\n0.000000 3.566529 14.890852\nRb Th Mo O\n16 2 12 48\ndirect\n0.914307 0.085693 0.250000 Rb\n0.085693 0.914307 0.750000 Rb\n0.968208 0.815122 0.050337 Rb\n0.184878 0.031792 0.449663 Rb\n0.031792 0.184878 0.949663 Rb\n0.815122 0.968208 0.550337 Rb\n0.319033 0.477134 0.045452 Rb\n0.522866 0.680967 0.454548 Rb\n0.680967 0.522866 0.954548 Rb\n0.477134 0.319033 0.545452 Rb\n0.589508 0.410492 0.250000 Rb\n0.410492 0.589508 0.750000 Rb\n0.672668 0.167950 0.046803 Rb\n0.832050 0.327332 0.453197 Rb\n0.327332 0.832050 0.953197 Rb\n0.167950 0.672668 0.546803 Rb\n0.269494 0.730506 0.250000 Th\n0.730506 0.269494 0.750000 Th\n0.287227 0.115128 0.157636 Mo\n0.884872 0.712773 0.342364 Mo\n0.712773 0.884872 0.842364 Mo\n0.115128 0.287227 0.657636 Mo\n0.959469 0.457421 0.151064 Mo\n0.542579 0.040531 0.348936 Mo\n0.040531 0.542579 0.848936 Mo\n0.457421 0.959469 0.651064 Mo\n0.597598 0.783923 0.145701 Mo\n0.216077 0.402402 0.354299 Mo\n0.402402 0.216077 0.854299 Mo\n0.783923 0.597598 0.645701 Mo\n0.520141 0.748600 0.264590 O\n0.251400 0.479859 0.235410 O\n0.479859 0.251400 0.735410 O\n0.748600 0.520141 0.764590 O\n0.449808 0.797688 0.105683 O\n0.202312 0.550192 0.394317 O\n0.550192 0.202312 0.894317 O\n0.797688 0.449808 0.605683 O\n0.610816 0.637774 0.109833 O\n0.362226 0.389184 0.390167 O\n0.389184 0.362226 0.890167 O\n0.637774 0.610816 0.609833 O\n0.887045 0.385575 0.267141 O\n0.614425 0.112955 0.232859 O\n0.112955 0.614425 0.732859 O\n0.385575 0.887045 0.767141 O\n0.763696 0.950880 0.106035 O\n0.049120 0.236304 0.393965 O\n0.236304 0.049120 0.893965 O\n0.950880 0.763696 0.606035 O\n0.126856 0.635941 0.139218 O\n0.364059 0.873144 0.360782 O\n0.873144 0.364059 0.860782 O\n0.635941 0.126856 0.639218 O\n0.993574 0.331336 0.100688 O\n0.668664 0.006426 0.399312 O\n0.006426 0.668664 0.899312 O\n0.331336 0.993574 0.600688 O\n0.828163 0.480049 0.099858 O\n0.519951 0.171837 0.400142 O\n0.171837 0.519951 0.900142 O\n0.480049 0.828163 0.599858 O\n0.253358 0.155940 0.263988 O\n0.844060 0.746642 0.236012 O\n0.746642 0.844060 0.736012 O\n0.155940 0.253358 0.763988 O\n0.145784 0.101599 0.101457 O\n0.898401 0.854216 0.398543 O\n0.854216 0.898401 0.898543 O\n0.101599 0.145784 0.601457 O\n0.292653 0.942978 0.170344 O\n0.057022 0.707347 0.329656 O\n0.707347 0.057022 0.829656 O\n0.942978 0.292653 0.670344 O\n0.455077 0.264240 0.094849 O\n0.735760 0.544923 0.405151 O\n0.544923 0.735760 0.905151 O\n0.264240 0.455077 0.594849 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Rb",
"Th",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Th",
"density": 4.146916849948737,
"density_atomic": 0.05193325241587714,
"volume": 1501.92788572883,
"volume_molar": 11.595924537472063,
"formula_full": "Rb16 Th2 Mo12 O48",
"formula_reduced": "Rb8Th(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -580.62043978,
"energy_per_atom": -7.443851792051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.22043978,
"band_gap": 4.004300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.267000Z",
"spacegroup": 15
},
{
"id": "mp-1260618",
"created_at": "2022-09-04T14:39:15.185763Z",
"structure_string": "K3 Ca2 Mg10 Si16 H4 O48\n1.0\n16.422059 -0.352408 -2.037365\n-2.978263 7.458256 -4.120835\n0.228106 -0.593496 8.516921\nK Ca Mg Si H O\n3 2 10 16 4 48\ndirect\n0.351286 0.389848 0.107525 K\n0.750000 0.500000 0.000000 K\n0.148714 0.610152 0.892475 K\n0.930442 0.165412 0.970337 Ca\n0.569558 0.834588 0.029663 Ca\n0.120683 0.164831 0.066338 Mg\n0.227869 0.962345 0.694933 Mg\n0.036713 0.259106 0.422540 Mg\n0.463287 0.740894 0.577460 Mg\n0.272131 0.037655 0.305067 Mg\n0.379317 0.835169 0.933662 Mg\n0.685770 0.870704 0.622189 Mg\n0.394153 0.836215 0.297040 Mg\n0.105847 0.163785 0.702960 Mg\n0.814230 0.129296 0.377811 Mg\n0.052459 0.827167 0.149707 Si\n0.852874 0.830601 0.468789 Si\n0.251119 0.618206 0.324238 Si\n0.620818 0.108130 0.876174 Si\n0.879182 0.891870 0.123826 Si\n0.248881 0.381794 0.675762 Si\n0.647126 0.169399 0.531211 Si\n0.447541 0.172833 0.850293 Si\n0.564199 0.577076 0.236407 Si\n0.068216 0.570525 0.319619 Si\n0.697104 0.452771 0.351130 Si\n0.998805 0.818690 0.663918 Si\n0.501195 0.181310 0.336082 Si\n0.802896 0.547229 0.648870 Si\n0.431784 0.429475 0.680381 Si\n0.935801 0.422924 0.763593 Si\n0.000640 0.951559 0.891102 H\n0.499360 0.048441 0.108898 H\n0.660770 0.807644 0.243083 H\n0.839230 0.192356 0.756917 H\n0.485257 0.367744 0.508423 O\n0.512543 0.046847 0.794626 O\n0.060358 0.462989 0.061958 O\n0.446642 0.256325 0.721301 O\n0.113090 0.975071 0.768061 O\n0.981227 0.294700 0.623852 O\n0.669815 0.291734 0.095357 O\n0.258538 0.698478 0.189468 O\n0.688912 0.039316 0.368181 O\n0.291943 0.000911 0.519468 O\n0.223155 0.395629 0.230638 O\n0.789329 0.607104 0.333007 O\n0.710671 0.392896 0.666993 O\n0.276845 0.604371 0.769362 O\n0.208057 0.999089 0.480532 O\n0.811088 0.960684 0.631819 O\n0.241462 0.301522 0.810532 O\n0.830185 0.708266 0.904643 O\n0.518773 0.705300 0.376148 O\n0.053358 0.743675 0.278699 O\n0.439642 0.537011 0.938042 O\n0.038919 0.345778 0.261565 O\n0.987457 0.953153 0.205374 O\n0.386910 0.024929 0.231939 O\n0.064594 0.272942 0.940097 O\n0.014743 0.632256 0.491577 O\n0.622110 0.671283 0.135646 O\n0.995208 0.646396 0.921665 O\n0.863078 0.074623 0.159002 O\n0.536924 0.079771 0.438602 O\n0.322440 0.319861 0.551166 O\n0.840772 0.882107 0.297379 O\n0.142724 0.957836 0.143102 O\n0.855557 0.395464 0.604797 O\n0.609722 0.296170 0.355430 O\n0.357372 0.731970 0.455589 O\n0.142628 0.268030 0.544411 O\n0.890278 0.703830 0.644570 O\n0.644443 0.604536 0.395203 O\n0.357276 0.042164 0.856898 O\n0.659228 0.117893 0.702621 O\n0.177560 0.680139 0.448834 O\n0.963076 0.920229 0.561398 O\n0.504792 0.353604 0.078335 O\n0.877890 0.328717 0.864354 O\n0.435406 0.727058 0.059903 O\n0.636922 0.925377 0.840998 O\n0.461081 0.654222 0.738435 O\n",
"nsites": 83,
"nelements": 6,
"elements": [
"K",
"Ca",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-Si",
"density": 2.7755752223025727,
"density_atomic": 0.08348038872319603,
"volume": 994.2454901020058,
"volume_molar": 7.213838905288512,
"formula_full": "K3 Ca2 Mg10 Si16 H4 O48",
"formula_reduced": "K3Ca2Mg10Si16(HO12)4",
"formula_anonymous": "A2B3C4D10E16F48",
"energy": -580.70399987,
"energy_per_atom": -6.996433733373493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.72799987,
"band_gap": 0.9773999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.161000Z",
"spacegroup": 2
},
{
"id": "mp-772429",
"created_at": "2022-09-04T14:46:15.780969Z",
"structure_string": "Li8 V4 B20 O40\n1.0\n15.402505 0.000000 0.000000\n0.000000 7.262050 0.000000\n0.000000 0.112059 7.289604\nLi V B O\n8 4 20 40\ndirect\n0.831321 0.901185 0.999908 Li\n0.668679 0.901185 0.499908 Li\n0.074005 0.694854 0.590522 Li\n0.425995 0.694854 0.090522 Li\n0.574005 0.305146 0.909478 Li\n0.925995 0.305146 0.409478 Li\n0.331321 0.098815 0.500092 Li\n0.168679 0.098815 0.000092 Li\n0.875905 0.847971 0.535574 V\n0.624095 0.847971 0.035574 V\n0.375905 0.152029 0.964426 V\n0.124095 0.152029 0.464426 V\n0.974001 0.797922 0.908735 B\n0.525999 0.797922 0.408735 B\n0.223372 0.783436 0.521325 B\n0.276628 0.783436 0.021325 B\n0.495757 0.752771 0.733381 B\n0.004243 0.752771 0.233381 B\n0.379552 0.681991 0.505314 B\n0.120448 0.681991 0.005314 B\n0.741906 0.542395 0.501082 B\n0.758094 0.542395 0.001082 B\n0.241906 0.457605 0.998918 B\n0.258094 0.457605 0.498918 B\n0.879552 0.318009 0.994686 B\n0.620448 0.318009 0.494686 B\n0.995757 0.247229 0.766619 B\n0.504243 0.247229 0.266619 B\n0.723372 0.216564 0.978675 B\n0.776628 0.216564 0.478675 B\n0.474001 0.202078 0.591265 B\n0.025999 0.202078 0.091265 B\n0.157623 0.906910 0.538800 O\n0.342377 0.906910 0.038800 O\n0.911339 0.849683 0.787278 O\n0.588661 0.849683 0.287278 O\n0.190978 0.829505 0.993761 O\n0.548545 0.829051 0.593944 O\n0.309022 0.829505 0.493761 O\n0.951455 0.829051 0.093944 O\n0.523707 0.750203 0.912301 O\n0.976293 0.750203 0.412301 O\n0.767224 0.722743 0.509460 O\n0.052741 0.723534 0.862258 O\n0.732776 0.722743 0.009460 O\n0.447259 0.723534 0.362258 O\n0.416997 0.682076 0.690186 O\n0.083003 0.682076 0.190186 O\n0.197376 0.597093 0.537275 O\n0.302624 0.597093 0.037275 O\n0.657372 0.497961 0.530689 O\n0.157372 0.502039 0.969311 O\n0.842628 0.497961 0.030689 O\n0.342628 0.502039 0.469311 O\n0.697376 0.402907 0.962725 O\n0.802624 0.402907 0.462725 O\n0.916997 0.317924 0.809814 O\n0.583003 0.317924 0.309814 O\n0.552741 0.276466 0.637742 O\n0.267224 0.277257 0.990540 O\n0.947259 0.276466 0.137742 O\n0.232776 0.277257 0.490540 O\n0.023707 0.249797 0.587699 O\n0.476293 0.249797 0.087699 O\n0.048545 0.170949 0.906056 O\n0.690978 0.170495 0.506239 O\n0.451455 0.170949 0.406056 O\n0.809022 0.170495 0.006239 O\n0.411339 0.150317 0.712722 O\n0.088661 0.150317 0.212722 O\n0.657623 0.093090 0.961200 O\n0.842377 0.093090 0.461200 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.2717484961164884,
"density_atomic": 0.08830351001044301,
"volume": 815.3696267734441,
"volume_molar": 6.819820366469925,
"formula_full": "Li8 V4 B20 O40",
"formula_reduced": "Li2V(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -580.7116422,
"energy_per_atom": -8.065439475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.4316422,
"band_gap": 2.5921,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.692000Z",
"spacegroup": 14
},
{
"id": "mp-863408",
"created_at": "2022-09-04T14:40:04.236377Z",
"structure_string": "Li12 Si12 Bi12 O48\n1.0\n7.023350 0.000000 0.000000\n0.000000 9.550094 0.000000\n0.000000 9.399349 16.731104\nLi Si Bi O\n12 12 12 48\ndirect\n0.999972 0.682462 0.080514 Li\n0.011595 0.329393 0.415546 Li\n0.149862 0.999533 0.748253 Li\n0.649862 0.000467 0.751747 Li\n0.511595 0.670607 0.084454 Li\n0.499972 0.317538 0.419486 Li\n0.500028 0.682462 0.580514 Li\n0.488405 0.329393 0.915546 Li\n0.350138 0.999533 0.248253 Li\n0.850138 0.000467 0.251747 Li\n0.988405 0.670607 0.584454 Li\n0.000028 0.317538 0.919486 Li\n0.753170 0.358757 0.592227 Si\n0.744398 0.681741 0.235539 Si\n0.751422 0.969880 0.927300 Si\n0.251422 0.030120 0.572700 Si\n0.244398 0.318259 0.264461 Si\n0.253170 0.641243 0.907773 Si\n0.746830 0.358757 0.092227 Si\n0.755602 0.681741 0.735539 Si\n0.748578 0.969880 0.427300 Si\n0.248578 0.030120 0.072700 Si\n0.255602 0.318259 0.764461 Si\n0.246830 0.641243 0.407773 Si\n0.256916 0.380715 0.594999 Bi\n0.246405 0.690809 0.219200 Bi\n0.255590 0.924543 0.935003 Bi\n0.755590 0.075457 0.564997 Bi\n0.746405 0.309191 0.280800 Bi\n0.756916 0.619285 0.905001 Bi\n0.243084 0.380715 0.094999 Bi\n0.253595 0.690809 0.719200 Bi\n0.244410 0.924543 0.435003 Bi\n0.744410 0.075457 0.064997 Bi\n0.753595 0.309191 0.780800 Bi\n0.743084 0.619285 0.405001 Bi\n0.433711 0.541596 0.404155 O\n0.059829 0.547926 0.400024 O\n0.229426 0.858605 0.068304 O\n0.558838 0.695526 0.180767 O\n0.757068 0.347084 0.506938 O\n0.932127 0.706062 0.179864 O\n0.259706 0.195438 0.727317 O\n0.725514 0.046258 0.830395 O\n0.568739 0.858931 0.976836 O\n0.437798 0.147891 0.537995 O\n0.744383 0.504285 0.322229 O\n0.751054 0.167238 0.657766 O\n0.244383 0.495715 0.177771 O\n0.251054 0.832762 0.842234 O\n0.937798 0.852109 0.962005 O\n0.068739 0.141069 0.523164 O\n0.225514 0.953742 0.669605 O\n0.432127 0.293938 0.320136 O\n0.759706 0.804562 0.772683 O\n0.257068 0.652916 0.993062 O\n0.058838 0.304474 0.319233 O\n0.729426 0.141395 0.431696 O\n0.559829 0.452074 0.099976 O\n0.933711 0.458404 0.095845 O\n0.066289 0.541596 0.904155 O\n0.440171 0.547926 0.900024 O\n0.270574 0.858605 0.568304 O\n0.941162 0.695526 0.680767 O\n0.742932 0.347084 0.006938 O\n0.240294 0.195438 0.227317 O\n0.567873 0.706062 0.679864 O\n0.774486 0.046258 0.330395 O\n0.931261 0.858931 0.476836 O\n0.062202 0.147891 0.037995 O\n0.748946 0.167238 0.157766 O\n0.755617 0.504285 0.822229 O\n0.248946 0.832762 0.342234 O\n0.255617 0.495715 0.677771 O\n0.562202 0.852109 0.462005 O\n0.431261 0.141069 0.023164 O\n0.274486 0.953742 0.169605 O\n0.740294 0.804562 0.272683 O\n0.067873 0.293938 0.820136 O\n0.242932 0.652916 0.493062 O\n0.441162 0.304474 0.819233 O\n0.770574 0.141395 0.931696 O\n0.940171 0.452074 0.599976 O\n0.566289 0.458404 0.595845 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.469036837239105,
"density_atomic": 0.07485188290042057,
"volume": 1122.216258898252,
"volume_molar": 8.04540985029271,
"formula_full": "Li12 Si12 Bi12 O48",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -580.74913969,
"energy_per_atom": -6.913680234404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.77313969,
"band_gap": 2.6764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.475000Z",
"spacegroup": 14
},
{
"id": "mp-557372",
"created_at": "2022-09-04T14:39:20.478986Z",
"structure_string": "Rb12 Ge24 O54\n1.0\n6.149266 -10.650842 0.000000\n6.149266 10.650842 0.000000\n0.000000 0.000000 10.029835\nRb Ge O\n12 24 54\ndirect\n0.997640 0.662991 0.569293 Rb\n0.662991 0.665351 0.430707 Rb\n0.334649 0.337009 0.930707 Rb\n0.002360 0.337009 0.430707 Rb\n0.337009 0.002360 0.069293 Rb\n0.997640 0.334649 0.069293 Rb\n0.665351 0.002360 0.569293 Rb\n0.665351 0.662991 0.069293 Rb\n0.662991 0.997640 0.930707 Rb\n0.002360 0.665351 0.930707 Rb\n0.334649 0.997640 0.430707 Rb\n0.337009 0.334649 0.569293 Rb\n0.000000 0.178042 0.750000 Ge\n0.333655 0.484213 0.221568 Ge\n0.849442 0.333655 0.778432 Ge\n0.333655 0.849442 0.721568 Ge\n0.515787 0.666345 0.721568 Ge\n0.150558 0.484213 0.721568 Ge\n0.178042 0.178042 0.250000 Ge\n0.150558 0.666345 0.221568 Ge\n0.666667 0.333333 0.029363 Ge\n0.666345 0.515787 0.778432 Ge\n0.484213 0.333655 0.278432 Ge\n0.000000 0.821958 0.250000 Ge\n0.333333 0.666667 0.970637 Ge\n0.821958 0.000000 0.250000 Ge\n0.484213 0.150558 0.778432 Ge\n0.666345 0.150558 0.278432 Ge\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.470637 Ge\n0.821958 0.821958 0.750000 Ge\n0.178042 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.515787 0.849442 0.221568 Ge\n0.849442 0.515787 0.278432 Ge\n0.666667 0.333333 0.529363 Ge\n0.672769 0.881912 0.179711 O\n0.423546 0.609912 0.577419 O\n0.000000 0.528531 0.250000 O\n0.609912 0.186367 0.422581 O\n0.077633 0.148626 0.387393 O\n0.271957 0.517823 0.362318 O\n0.471469 0.000000 0.750000 O\n0.813633 0.390088 0.922581 O\n0.482177 0.728043 0.862318 O\n0.471469 0.471469 0.250000 O\n0.728043 0.245866 0.137682 O\n0.609912 0.423546 0.922581 O\n0.186367 0.576454 0.577419 O\n0.327231 0.209142 0.320289 O\n0.528531 0.528531 0.750000 O\n0.790858 0.118088 0.320289 O\n0.390088 0.813633 0.577419 O\n0.148626 0.077633 0.112607 O\n0.327231 0.118088 0.820289 O\n0.929007 0.077633 0.612607 O\n0.118088 0.327231 0.679711 O\n0.576454 0.186367 0.922581 O\n0.754134 0.482177 0.137682 O\n0.482177 0.754134 0.362318 O\n0.576454 0.390088 0.422581 O\n0.245866 0.728043 0.362318 O\n0.271957 0.754134 0.862318 O\n0.423546 0.813633 0.077419 O\n0.929007 0.851374 0.112607 O\n0.790858 0.672769 0.820289 O\n0.077633 0.929007 0.887393 O\n0.922367 0.851374 0.612607 O\n0.390088 0.576454 0.077419 O\n0.813633 0.423546 0.422581 O\n0.517823 0.245866 0.637682 O\n0.209142 0.327231 0.179711 O\n0.881912 0.672769 0.320289 O\n0.517823 0.271957 0.137682 O\n0.528531 0.000000 0.250000 O\n0.118088 0.790858 0.179711 O\n0.922367 0.070993 0.112607 O\n0.209142 0.881912 0.679711 O\n0.070993 0.148626 0.887393 O\n0.851374 0.929007 0.387393 O\n0.148626 0.070993 0.612607 O\n0.851374 0.922367 0.887393 O\n0.070993 0.922367 0.387393 O\n0.000000 0.471469 0.750000 O\n0.728043 0.482177 0.637682 O\n0.245866 0.517823 0.862318 O\n0.881912 0.209142 0.820289 O\n0.754134 0.271957 0.637682 O\n0.672769 0.790858 0.679711 O\n0.186367 0.609912 0.077419 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb",
"density": 4.5917312369755745,
"density_atomic": 0.0685033015828624,
"volume": 1313.8052899703664,
"volume_molar": 8.791022652704626,
"formula_full": "Rb12 Ge24 O54",
"formula_reduced": "Rb2Ge4O9",
"formula_anonymous": "A2B4C9",
"energy": -580.76222748,
"energy_per_atom": -6.452913638666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.66422748,
"band_gap": 2.862,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0259077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.490000Z",
"spacegroup": 165
},
{
"id": "mp-1202452",
"created_at": "2022-09-04T14:40:05.259205Z",
"structure_string": "Sn4 H48 C24 S8 N8 O8\n1.0\n8.457801 0.000000 0.000000\n0.000000 7.875540 0.000000\n-6.713076 0.000000 20.235496\nSn H C S N O\n4 48 24 8 8 8\ndirect\n0.584375 0.321362 0.792819 Sn\n0.415625 0.821362 0.707181 Sn\n0.415625 0.678638 0.207181 Sn\n0.584375 0.178638 0.292819 Sn\n0.495560 0.817757 0.880378 H\n0.504440 0.317757 0.619622 H\n0.504440 0.182243 0.119622 H\n0.495560 0.682243 0.380378 H\n0.445673 0.819189 0.956441 H\n0.554327 0.319189 0.543559 H\n0.554327 0.180811 0.043559 H\n0.445673 0.680811 0.456441 H\n0.631786 0.918271 0.952096 H\n0.368214 0.418271 0.547904 H\n0.368214 0.081729 0.047904 H\n0.631786 0.581729 0.452096 H\n0.753868 0.501346 0.036195 H\n0.246132 0.001346 0.463805 H\n0.246132 0.498654 0.963805 H\n0.753868 0.998654 0.536195 H\n0.848823 0.703207 0.035159 H\n0.151177 0.203207 0.464841 H\n0.151177 0.296793 0.964841 H\n0.848823 0.796793 0.535159 H\n0.655547 0.690144 0.052716 H\n0.344453 0.190144 0.447284 H\n0.344453 0.309856 0.947284 H\n0.655547 0.809856 0.552716 H\n0.988236 0.113070 0.743516 H\n0.011764 0.613070 0.756484 H\n0.011764 0.886930 0.256484 H\n0.988236 0.386930 0.243516 H\n0.833718 0.182227 0.670016 H\n0.166282 0.682227 0.829984 H\n0.166282 0.817773 0.329984 H\n0.833718 0.317773 0.170016 H\n0.977729 0.020062 0.665951 H\n0.022271 0.520062 0.834049 H\n0.022271 0.979938 0.334049 H\n0.977729 0.479938 0.165951 H\n0.111995 0.455294 0.617276 H\n0.888005 0.955294 0.882724 H\n0.888005 0.544706 0.382724 H\n0.111995 0.044706 0.117276 H\n0.979696 0.282588 0.577423 H\n0.020304 0.782588 0.922577 H\n0.020304 0.717412 0.422577 H\n0.979696 0.217412 0.077423 H\n0.902699 0.442368 0.619779 H\n0.097301 0.942368 0.880221 H\n0.097301 0.557632 0.380221 H\n0.902699 0.057632 0.119779 H\n0.629379 0.527292 0.908743 C\n0.370621 0.027292 0.591257 C\n0.370621 0.472708 0.091257 C\n0.629379 0.972708 0.408743 C\n0.229484 0.296104 0.723306 C\n0.770516 0.796104 0.776694 C\n0.770516 0.703896 0.276694 C\n0.229484 0.203896 0.223306 C\n0.546530 0.810720 0.934128 C\n0.453470 0.310720 0.565872 C\n0.453470 0.189280 0.065872 C\n0.546530 0.689280 0.434128 C\n0.729018 0.635402 0.023342 C\n0.270982 0.135402 0.476658 C\n0.270982 0.364598 0.976658 C\n0.729018 0.864598 0.523342 C\n0.963074 0.138926 0.690840 C\n0.036926 0.638926 0.809160 C\n0.036926 0.861074 0.309160 C\n0.963074 0.361074 0.190840 C\n0.013721 0.368744 0.620271 C\n0.986279 0.868744 0.879729 C\n0.986279 0.631256 0.379729 C\n0.013721 0.131256 0.120271 C\n0.731034 0.334497 0.930910 S\n0.268966 0.834497 0.569090 S\n0.268966 0.665503 0.069090 S\n0.731034 0.165503 0.430910 S\n0.304875 0.169529 0.794545 S\n0.695125 0.669529 0.705455 S\n0.695125 0.830471 0.205455 S\n0.304875 0.330471 0.294545 S\n0.635748 0.651002 0.953471 N\n0.364252 0.151002 0.546529 N\n0.364252 0.348998 0.046529 N\n0.635748 0.848998 0.453471 N\n0.073660 0.271224 0.681317 N\n0.926340 0.771224 0.818683 N\n0.926340 0.728776 0.318683 N\n0.073660 0.228776 0.181317 N\n0.543125 0.553513 0.847519 O\n0.456875 0.053513 0.652481 O\n0.456875 0.446487 0.152481 O\n0.543125 0.946487 0.347519 O\n0.324785 0.409629 0.712044 O\n0.675215 0.909629 0.787956 O\n0.675215 0.590371 0.287956 O\n0.324785 0.090371 0.212044 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sn",
"density": 1.6114643246445282,
"density_atomic": 0.0741905074772967,
"volume": 1347.8813314574152,
"volume_molar": 8.117131105812769,
"formula_full": "Sn4 H48 C24 S8 N8 O8",
"formula_reduced": "SnH12C6S2(NO)2",
"formula_anonymous": "AB2C2D2E6F12",
"energy": -580.81983603,
"energy_per_atom": -5.8081983603000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.41183603,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1803302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.584000Z",
"spacegroup": 14
},
{
"id": "mp-704967",
"created_at": "2022-09-04T14:43:53.464879Z",
"structure_string": "K10 Ce2 Ni4 N24 O48\n1.0\n10.714529 0.000000 0.000000\n0.000000 10.714529 0.000000\n0.000000 0.000000 10.714529\nK Ce Ni N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 K\n0.250000 0.750000 0.250000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.750000 0.250000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.254766 0.257021 0.445841 N\n0.554159 0.745234 0.257021 N\n0.445841 0.745234 0.742979 N\n0.257021 0.554159 0.745234 N\n0.745234 0.742979 0.445841 N\n0.757021 0.054159 0.754766 N\n0.054159 0.754766 0.757021 N\n0.554159 0.254766 0.742979 N\n0.257021 0.445841 0.254766 N\n0.754766 0.242979 0.945841 N\n0.742979 0.554159 0.254766 N\n0.245234 0.242979 0.054159 N\n0.254766 0.742979 0.554159 N\n0.757021 0.945841 0.245234 N\n0.445841 0.254766 0.257021 N\n0.242979 0.945841 0.754766 N\n0.242979 0.054159 0.245234 N\n0.945841 0.754766 0.242979 N\n0.742979 0.445841 0.745234 N\n0.745234 0.257021 0.554159 N\n0.245234 0.757021 0.945841 N\n0.754766 0.757021 0.054159 N\n0.945841 0.245234 0.757021 N\n0.054159 0.245234 0.242979 N\n0.256269 0.007231 0.656331 O\n0.756269 0.507231 0.843669 O\n0.156331 0.756269 0.492769 O\n0.992769 0.343669 0.256269 O\n0.656331 0.256269 0.007231 O\n0.005955 0.855095 0.223009 O\n0.144905 0.223009 0.994045 O\n0.723009 0.494045 0.355095 O\n0.343669 0.743731 0.007231 O\n0.776991 0.005955 0.144905 O\n0.843669 0.756269 0.507231 O\n0.144905 0.776991 0.005955 O\n0.492769 0.156331 0.756269 O\n0.644905 0.723009 0.505955 O\n0.776991 0.994045 0.855095 O\n0.656331 0.743731 0.992769 O\n0.644905 0.276991 0.494045 O\n0.007231 0.656331 0.256269 O\n0.843669 0.243731 0.492769 O\n0.855095 0.776991 0.994045 O\n0.276991 0.494045 0.644905 O\n0.007231 0.343669 0.743731 O\n0.005955 0.144905 0.776991 O\n0.492769 0.843669 0.243731 O\n0.756269 0.492769 0.156331 O\n0.994045 0.144905 0.223009 O\n0.156331 0.243731 0.507231 O\n0.743731 0.007231 0.343669 O\n0.343669 0.256269 0.992769 O\n0.276991 0.505955 0.355095 O\n0.494045 0.355095 0.723009 O\n0.355095 0.723009 0.494045 O\n0.992769 0.656331 0.743731 O\n0.505955 0.644905 0.723009 O\n0.507231 0.843669 0.756269 O\n0.256269 0.992769 0.343669 O\n0.494045 0.644905 0.276991 O\n0.507231 0.156331 0.243731 O\n0.743731 0.992769 0.656331 O\n0.243731 0.492769 0.843669 O\n0.855095 0.223009 0.005955 O\n0.994045 0.855095 0.776991 O\n0.223009 0.994045 0.144905 O\n0.355095 0.276991 0.505955 O\n0.243731 0.507231 0.156331 O\n0.723009 0.505955 0.644905 O\n0.505955 0.355095 0.276991 O\n0.223009 0.005955 0.855095 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"Ce",
"Ni",
"N",
"O"
],
"chemical_system": "Ce-K-N-Ni-O",
"density": 2.713638285193302,
"density_atomic": 0.0715423856812856,
"volume": 1230.0400547450497,
"volume_molar": 8.41758448876454,
"formula_full": "K10 Ce2 Ni4 N24 O48",
"formula_reduced": "K5CeNi2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -580.83173269,
"energy_per_atom": -6.60036059875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.69173269,
"band_gap": 1.4099,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.835000Z",
"spacegroup": 201
},
{
"id": "mp-531527",
"created_at": "2022-09-04T14:39:59.887765Z",
"structure_string": "Ba3 Ti20 O40\n1.0\n7.456423 7.166553 0.000000\n-7.456423 7.166553 0.000000\n0.000000 7.025147 7.305210\nBa Ti O\n3 20 40\ndirect\n0.366041 0.633959 0.000000 Ba\n0.633959 0.366041 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.262646 0.065726 0.182695 Ti\n0.065726 0.262646 0.182695 Ti\n0.153108 0.153108 0.508736 Ti\n0.655301 0.057648 0.469030 Ti\n0.057648 0.655301 0.469030 Ti\n0.659177 0.659177 0.181992 Ti\n0.449420 0.252361 0.483332 Ti\n0.252361 0.449420 0.483332 Ti\n0.873096 0.471266 0.180764 Ti\n0.471266 0.873096 0.180764 Ti\n0.528734 0.126904 0.819236 Ti\n0.126904 0.528734 0.819236 Ti\n0.747639 0.550580 0.516668 Ti\n0.550580 0.747639 0.516668 Ti\n0.340823 0.340823 0.818008 Ti\n0.942352 0.344699 0.530970 Ti\n0.344699 0.942352 0.530970 Ti\n0.846892 0.846892 0.491264 Ti\n0.934274 0.737354 0.817305 Ti\n0.737354 0.934274 0.817305 Ti\n0.038162 0.038162 0.282328 O\n0.097337 0.497855 0.051015 O\n0.497855 0.097337 0.051015 O\n0.302419 0.302419 0.051281 O\n0.057953 0.260005 0.380773 O\n0.260005 0.057953 0.380773 O\n0.345265 0.345265 0.348456 O\n0.541304 0.141171 0.355967 O\n0.141171 0.541304 0.355967 O\n0.060512 0.257234 0.642853 O\n0.257234 0.060512 0.642853 O\n0.438939 0.642789 0.279834 O\n0.642789 0.438939 0.279834 O\n0.841293 0.242750 0.285010 O\n0.242750 0.841293 0.285010 O\n0.894117 0.698176 0.051971 O\n0.698176 0.894117 0.051971 O\n0.143195 0.544486 0.615432 O\n0.544486 0.143195 0.615432 O\n0.342750 0.342750 0.620740 O\n0.657250 0.657250 0.379260 O\n0.455514 0.856805 0.384568 O\n0.856805 0.455514 0.384568 O\n0.301824 0.105883 0.948029 O\n0.105883 0.301824 0.948029 O\n0.757250 0.158707 0.714990 O\n0.158707 0.757250 0.714990 O\n0.561061 0.357211 0.720166 O\n0.357211 0.561061 0.720166 O\n0.742766 0.939488 0.357147 O\n0.939488 0.742766 0.357147 O\n0.858829 0.458696 0.644033 O\n0.458696 0.858829 0.644033 O\n0.654735 0.654735 0.651544 O\n0.739995 0.942047 0.619227 O\n0.942047 0.739995 0.619227 O\n0.697581 0.697581 0.948719 O\n0.502145 0.902663 0.948985 O\n0.902663 0.502145 0.948985 O\n0.961838 0.961838 0.717672 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.2735587452683985,
"density_atomic": 0.08069321041632134,
"volume": 780.734831034277,
"volume_molar": 7.463008013846402,
"formula_full": "Ba3 Ti20 O40",
"formula_reduced": "Ba3Ti20O40",
"formula_anonymous": "A3B20C40",
"energy": -580.85476232,
"energy_per_atom": -9.219916862222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.37476232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.826000Z",
"spacegroup": 12
}
]
}