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=nelements&page=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12121",
"results": [
{
"id": "mp-767613",
"created_at": "2022-09-04T14:44:18.760013Z",
"structure_string": "Rb4 V4 B4 P8 H4 O36\n1.0\n8.472076 0.000000 0.000000\n0.000000 9.538675 0.000000\n0.000000 2.112213 9.595188\nRb V B P H O\n4 4 4 8 4 36\ndirect\n0.398816 0.811279 0.561752 Rb\n0.101184 0.811279 0.061752 Rb\n0.898816 0.188721 0.938248 Rb\n0.601184 0.188721 0.438248 Rb\n0.652236 0.791643 0.935405 V\n0.847764 0.791643 0.435405 V\n0.152236 0.208357 0.564595 V\n0.347764 0.208357 0.064595 V\n0.057499 0.665870 0.695578 B\n0.442501 0.665870 0.195578 B\n0.557499 0.334130 0.804422 B\n0.942501 0.334130 0.304422 B\n0.935444 0.925378 0.709423 P\n0.564556 0.925378 0.209423 P\n0.739965 0.578441 0.718422 P\n0.760035 0.578441 0.218422 P\n0.239965 0.421559 0.781578 P\n0.260035 0.421559 0.281578 P\n0.435444 0.074622 0.790577 P\n0.064556 0.074622 0.290577 P\n0.084398 0.608448 0.502222 H\n0.415602 0.608448 0.002222 H\n0.584398 0.391552 0.997778 H\n0.915602 0.391552 0.497778 H\n0.513123 0.927419 0.804787 O\n0.844154 0.897013 0.848489 O\n0.833460 0.912682 0.583167 O\n0.986877 0.927419 0.304787 O\n0.655846 0.897013 0.348489 O\n0.073813 0.808576 0.727626 O\n0.666540 0.912682 0.083167 O\n0.426187 0.808576 0.227626 O\n0.630283 0.652683 0.803833 O\n0.050468 0.690193 0.539099 O\n0.719992 0.634119 0.561108 O\n0.917475 0.586714 0.762415 O\n0.203805 0.587712 0.745434 O\n0.869717 0.652683 0.303833 O\n0.449532 0.690193 0.039099 O\n0.780008 0.634119 0.061108 O\n0.582525 0.586714 0.262415 O\n0.296195 0.587712 0.245434 O\n0.703805 0.412288 0.754566 O\n0.417475 0.413286 0.737585 O\n0.219992 0.365881 0.938892 O\n0.550468 0.309807 0.960901 O\n0.130283 0.347317 0.696167 O\n0.796195 0.412288 0.254566 O\n0.082525 0.413286 0.237585 O\n0.280008 0.365881 0.438892 O\n0.949532 0.309807 0.460901 O\n0.369717 0.347317 0.196167 O\n0.573813 0.191424 0.772374 O\n0.333460 0.087318 0.916833 O\n0.926187 0.191424 0.272374 O\n0.344154 0.102987 0.651511 O\n0.013123 0.072581 0.695213 O\n0.166540 0.087318 0.416833 O\n0.155846 0.102987 0.151511 O\n0.486877 0.072581 0.195213 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Rb",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb-V",
"density": 3.033820791917225,
"density_atomic": 0.07737842171283686,
"volume": 775.4099744069368,
"volume_molar": 7.7827133543109515,
"formula_full": "Rb4 V4 B4 P8 H4 O36",
"formula_reduced": "RbVBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -459.12457077,
"energy_per_atom": -7.6520761795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.59257077,
"band_gap": 1.7429,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0011259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.774000Z",
"spacegroup": 14
},
{
"id": "mp-1233545",
"created_at": "2022-09-04T14:44:15.486872Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.601185 -0.193860 -0.050661\n4.162035 7.392983 -0.086048\n4.234035 2.354763 7.126461\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.617106 0.271383 0.855409 Mg\n0.141234 0.144828 0.152264 Fe\n0.355679 0.353712 0.361085 Fe\n0.646562 0.653230 0.634165 Fe\n0.016560 0.994819 0.010486 Ni\n0.493424 0.509901 0.486085 Ni\n0.857421 0.848555 0.853394 Sb\n0.051547 0.746044 0.447508 P\n0.450521 0.059339 0.751721 P\n0.746074 0.431027 0.048872 P\n0.238561 0.542043 0.964654 P\n0.542578 0.953701 0.257249 P\n0.954690 0.251265 0.544727 P\n0.103698 0.305447 0.530628 O\n0.295856 0.525027 0.112342 O\n0.068792 0.907794 0.255594 O\n0.538361 0.098500 0.314896 O\n0.996372 0.833732 0.602481 O\n0.245247 0.600814 0.444484 O\n0.261257 0.064850 0.915513 O\n0.440591 0.251923 0.601449 O\n0.143175 0.403122 0.019112 O\n0.601506 0.447090 0.238120 O\n0.091567 0.753097 0.919296 O\n0.394876 0.033197 0.165734 O\n0.609775 0.039251 0.819721 O\n0.912432 0.244995 0.067649 O\n0.407569 0.522209 0.779338 O\n0.814708 0.609943 0.950319 O\n0.544108 0.758741 0.403796 O\n0.747105 0.928491 0.087339 O\n0.749702 0.393091 0.573813 O\n0.999819 0.175436 0.395959 O\n0.513589 0.889906 0.697892 O\n0.915324 0.094290 0.758254 O\n0.675208 0.435804 0.913351 O\n0.903344 0.673406 0.487176 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.59862565421285,
"density_atomic": 0.08011899714756905,
"volume": 461.8130695252049,
"volume_molar": 7.516495431049866,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.79665009,
"energy_per_atom": -7.508017570000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.45865009,
"band_gap": 0.758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.618000Z",
"spacegroup": 1
},
{
"id": "mp-766533",
"created_at": "2022-09-04T14:44:27.583267Z",
"structure_string": "Li12 Cr3 Fe1 P4 C4 O28\n1.0\n6.470404 0.000000 0.000000\n0.000000 8.650314 0.000000\n0.000000 0.767327 9.998571\nLi Cr Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905325 0.617605 Li\n0.000000 0.903727 0.120514 Li\n0.225171 0.726286 0.874757 Li\n0.774829 0.726286 0.874757 Li\n0.225601 0.726143 0.375173 Li\n0.774399 0.726143 0.375173 Li\n0.726249 0.273879 0.625054 Li\n0.273751 0.273879 0.625054 Li\n0.726251 0.273159 0.125516 Li\n0.273749 0.273159 0.125516 Li\n0.500000 0.097559 0.880585 Li\n0.500000 0.097305 0.380612 Li\n0.500000 0.664812 0.606956 Cr\n0.500000 0.664496 0.106941 Cr\n0.000000 0.334521 0.892490 Cr\n0.000000 0.334353 0.394882 Fe\n0.000000 0.588934 0.641339 P\n0.000000 0.586254 0.141043 P\n0.500000 0.411236 0.859246 P\n0.500000 0.410893 0.359761 P\n0.500000 0.968296 0.646901 C\n0.500000 0.968362 0.146603 C\n0.000000 0.031524 0.853139 C\n0.000000 0.034772 0.350765 C\n0.500000 0.938919 0.523109 O\n0.000000 0.889654 0.816994 O\n0.500000 0.938707 0.022808 O\n0.500000 0.852807 0.739521 O\n0.000000 0.890436 0.320467 O\n0.500000 0.852911 0.239310 O\n0.186499 0.688050 0.585089 O\n0.813501 0.688050 0.585089 O\n0.186311 0.687165 0.087410 O\n0.813689 0.687165 0.087410 O\n0.500000 0.577787 0.906602 O\n0.000000 0.580630 0.796632 O\n0.500000 0.577629 0.406376 O\n0.000000 0.571253 0.297229 O\n0.500000 0.420905 0.703912 O\n0.000000 0.422282 0.595252 O\n0.500000 0.420030 0.204479 O\n0.000000 0.422047 0.090899 O\n0.313568 0.312161 0.914788 O\n0.686432 0.312161 0.914788 O\n0.687287 0.312289 0.415341 O\n0.312713 0.312289 0.415341 O\n0.000000 0.146782 0.760472 O\n0.500000 0.109975 0.682513 O\n0.000000 0.146116 0.255312 O\n0.000000 0.060401 0.976721 O\n0.500000 0.109921 0.182228 O\n0.000000 0.070177 0.473528 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.715132225015066,
"density_atomic": 0.09291848889260511,
"volume": 559.6302804719676,
"volume_molar": 6.481100620308591,
"formula_full": "Li12 Cr3 Fe1 P4 C4 O28",
"formula_reduced": "Li12Cr3FeP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -380.91212442,
"energy_per_atom": -7.325233161923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.42312442,
"band_gap": 2.4471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.082000Z",
"spacegroup": 6
},
{
"id": "mp-1194781",
"created_at": "2022-09-04T14:45:13.903267Z",
"structure_string": "B40 H56 C40 S4 O12 F24\n1.0\n20.756265 0.000000 0.000000\n0.000000 8.933016 0.000000\n-2.533672 0.000000 11.598676\nB H C S O F\n40 56 40 4 12 24\ndirect\n0.348797 0.996174 0.809971 B\n0.651203 0.496174 0.690029 B\n0.651203 0.003826 0.190029 B\n0.348797 0.503826 0.309971 B\n0.322290 0.846803 0.711028 B\n0.677710 0.346803 0.788972 B\n0.677710 0.153197 0.288972 B\n0.322290 0.653197 0.211028 B\n0.308950 0.922220 0.569155 B\n0.691050 0.422220 0.930845 B\n0.691050 0.077780 0.430845 B\n0.308950 0.577780 0.069155 B\n0.328243 0.115599 0.580205 B\n0.671757 0.615599 0.919795 B\n0.671757 0.884401 0.419795 B\n0.328243 0.384401 0.080205 B\n0.425407 0.061298 0.787211 B\n0.574593 0.561298 0.712789 B\n0.574593 0.938702 0.212789 B\n0.425407 0.438702 0.287211 B\n0.407020 0.867295 0.777942 B\n0.592980 0.367295 0.722058 B\n0.592980 0.132705 0.222058 B\n0.407020 0.632705 0.277942 B\n0.382796 0.820010 0.627956 B\n0.617204 0.320010 0.872044 B\n0.617204 0.179990 0.372044 B\n0.382796 0.679990 0.127956 B\n0.385926 0.986888 0.547254 B\n0.614074 0.486888 0.952746 B\n0.614074 0.013112 0.452746 B\n0.385926 0.513112 0.047254 B\n0.412827 0.134902 0.645737 B\n0.587173 0.634902 0.854263 B\n0.587173 0.865098 0.354263 B\n0.412827 0.365098 0.145737 B\n0.447182 0.952698 0.675411 B\n0.552818 0.452698 0.824589 B\n0.552818 0.047302 0.324589 B\n0.447182 0.547302 0.175411 B\n0.338415 0.253428 0.756093 H\n0.661585 0.753428 0.743907 H\n0.661585 0.746572 0.243907 H\n0.338415 0.246572 0.256093 H\n0.331608 0.013503 0.897945 H\n0.668392 0.513503 0.602055 H\n0.668392 0.986497 0.102055 H\n0.331608 0.486497 0.397945 H\n0.262904 0.880820 0.498402 H\n0.737096 0.380820 0.001598 H\n0.737096 0.119180 0.501598 H\n0.262904 0.619180 0.998402 H\n0.297552 0.210624 0.522883 H\n0.702448 0.710624 0.977117 H\n0.702448 0.789376 0.477117 H\n0.297552 0.289376 0.022883 H\n0.460269 0.123083 0.865587 H\n0.539731 0.623083 0.634413 H\n0.539731 0.876917 0.134413 H\n0.460269 0.376917 0.365587 H\n0.432467 0.781739 0.850957 H\n0.567533 0.281739 0.649043 H\n0.567533 0.218261 0.149043 H\n0.432467 0.718261 0.350957 H\n0.391460 0.698274 0.592464 H\n0.608540 0.198274 0.907536 H\n0.608540 0.301726 0.407536 H\n0.391460 0.801726 0.092464 H\n0.397022 0.987585 0.453259 H\n0.602978 0.487585 0.046741 H\n0.602978 0.012415 0.546741 H\n0.397022 0.512415 0.953259 H\n0.438911 0.247547 0.626437 H\n0.561089 0.747547 0.873563 H\n0.561089 0.752453 0.373563 H\n0.438911 0.252453 0.126437 H\n0.503645 0.928155 0.673735 H\n0.496355 0.428155 0.826265 H\n0.496355 0.071845 0.326265 H\n0.503645 0.571845 0.173735 H\n0.231440 0.031135 0.866569 H\n0.768560 0.531135 0.633431 H\n0.768560 0.968865 0.133431 H\n0.231440 0.468865 0.366569 H\n0.115114 0.093818 0.864694 H\n0.884886 0.593818 0.635306 H\n0.884886 0.906182 0.135306 H\n0.115114 0.406182 0.364694 H\n0.080709 0.184921 0.501082 H\n0.919291 0.684921 0.998918 H\n0.919291 0.815079 0.498918 H\n0.080709 0.315079 0.001082 H\n0.197260 0.120867 0.501769 H\n0.802740 0.620867 0.998231 H\n0.802740 0.879133 0.498231 H\n0.197260 0.379133 0.001769 H\n0.292261 0.027248 0.680798 C\n0.707739 0.527248 0.819202 C\n0.707739 0.972752 0.319202 C\n0.292261 0.472752 0.180798 C\n0.353636 0.147114 0.724816 C\n0.646364 0.647114 0.775184 C\n0.646364 0.852886 0.275184 C\n0.353636 0.352886 0.224816 C\n0.222580 0.072071 0.684146 C\n0.777420 0.572071 0.815854 C\n0.777420 0.927929 0.315854 C\n0.222580 0.427929 0.184146 C\n0.199178 0.065480 0.786195 C\n0.800822 0.565480 0.713805 C\n0.800822 0.934520 0.213805 C\n0.199178 0.434520 0.286195 C\n0.133655 0.101312 0.785576 C\n0.866345 0.601312 0.714424 C\n0.866345 0.898688 0.214424 C\n0.133655 0.398688 0.285576 C\n0.091364 0.144592 0.683293 C\n0.908636 0.644592 0.816707 C\n0.908636 0.855408 0.316707 C\n0.091364 0.355408 0.183293 C\n0.114282 0.152078 0.581087 C\n0.885718 0.652078 0.918913 C\n0.885718 0.847922 0.418913 C\n0.114282 0.347922 0.081087 C\n0.179559 0.115955 0.581512 C\n0.820441 0.615955 0.918488 C\n0.820441 0.884045 0.418488 C\n0.179559 0.384045 0.081512 C\n0.020293 0.179674 0.681026 C\n0.979707 0.679674 0.818974 C\n0.979707 0.820326 0.318974 C\n0.020293 0.320326 0.181026 C\n0.158119 0.646406 0.669996 C\n0.841881 0.146406 0.830004 C\n0.841881 0.353594 0.330004 C\n0.158119 0.853594 0.169996 C\n0.247083 0.590797 0.690837 S\n0.752917 0.090797 0.809163 S\n0.752917 0.409203 0.309163 S\n0.247083 0.909203 0.190837 S\n0.279126 0.738826 0.748486 O\n0.720874 0.238826 0.751514 O\n0.720874 0.261174 0.251514 O\n0.279126 0.761174 0.248486 O\n0.257328 0.475369 0.776483 O\n0.742672 0.975369 0.723517 O\n0.742672 0.524631 0.223517 O\n0.257328 0.024631 0.276483 O\n0.260105 0.565007 0.578388 O\n0.739895 0.065007 0.921612 O\n0.739895 0.434993 0.421612 O\n0.260105 0.934993 0.078388 O\n0.999756 0.306073 0.618562 F\n0.000244 0.806073 0.881438 F\n0.000244 0.693927 0.381438 F\n0.999756 0.193927 0.118562 F\n0.008504 0.201008 0.788879 F\n0.991496 0.701008 0.711121 F\n0.991496 0.798992 0.211121 F\n0.008504 0.298992 0.288879 F\n0.979303 0.066426 0.631201 F\n0.020697 0.566426 0.868799 F\n0.020697 0.933574 0.368799 F\n0.979303 0.433574 0.131201 F\n0.121600 0.526505 0.626234 F\n0.878400 0.026505 0.873766 F\n0.878400 0.473495 0.373766 F\n0.121600 0.973495 0.126234 F\n0.144025 0.761441 0.595373 F\n0.855975 0.261441 0.904627 F\n0.855975 0.238559 0.404627 F\n0.144025 0.738559 0.095373 F\n0.143708 0.685508 0.771339 F\n0.856292 0.185509 0.728661 F\n0.856292 0.314492 0.228661 F\n0.143708 0.814492 0.271339 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-S",
"density": 1.347782961774141,
"density_atomic": 0.08183836273054297,
"volume": 2150.580658358099,
"volume_molar": 7.358579227480649,
"formula_full": "B40 H56 C40 S4 O12 F24",
"formula_reduced": "B10H14C10S(OF2)3",
"formula_anonymous": "AB3C6D10E10F14",
"energy": -1051.0596425800002,
"energy_per_atom": -5.971929787386364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.72764258,
"band_gap": 4.337199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1556253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.174000Z",
"spacegroup": 14
},
{
"id": "mp-1233463",
"created_at": "2022-09-04T14:45:14.664496Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.781898 0.039830 -0.131794\n0.051075 6.478179 0.472353\n-0.173087 0.629130 8.601835\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.488974 0.432795 0.789254 La\n0.016046 0.081683 0.227621 La\n0.977263 0.762710 0.583593 Mg\n0.044280 0.352123 0.484127 Co\n0.519829 0.000738 0.031301 Co\n0.958371 0.581769 0.030528 Sb\n0.511655 0.999423 0.493995 Sb\n0.484397 0.599572 0.277858 Pb\n0.035686 0.084829 0.823478 Pb\n0.619034 0.951178 0.271753 O\n0.093111 0.472179 0.673803 O\n0.457659 0.098423 0.698414 O\n0.912028 0.461336 0.257116 O\n0.226877 0.838722 0.441720 O\n0.635443 0.706081 0.995084 O\n0.848974 0.092847 0.505703 O\n0.277998 0.227533 0.991130 O\n0.323485 0.248761 0.388575 O\n0.766501 0.213268 0.972896 O\n0.642000 0.711809 0.586557 O\n0.148484 0.821805 0.083826 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 6.583531473645485,
"density_atomic": 0.06556336806832026,
"volume": 320.3008115464258,
"volume_molar": 9.185221774641949,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.71642055,
"energy_per_atom": -6.938877169047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.19642055,
"band_gap": 1.7999999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.848000Z",
"spacegroup": 1
},
{
"id": "mp-1198949",
"created_at": "2022-09-04T14:45:15.080229Z",
"structure_string": "P4 H48 Pt2 C24 I4 N12\n1.0\n12.306201 0.000000 0.000000\n0.000000 7.626120 0.000000\n0.000000 6.621068 10.727603\nP H Pt C I N\n4 48 2 24 4 12\ndirect\n0.670189 0.927708 0.449030 P\n0.829811 0.927708 0.949030 P\n0.329811 0.072292 0.550970 P\n0.170189 0.072292 0.050970 P\n0.654339 0.107334 0.221393 H\n0.845661 0.107334 0.721393 H\n0.345661 0.892666 0.778607 H\n0.154339 0.892666 0.278607 H\n0.615259 0.842220 0.294340 H\n0.884741 0.842220 0.794340 H\n0.384741 0.157780 0.705660 H\n0.115259 0.157780 0.205660 H\n0.813730 0.067807 0.518936 H\n0.686270 0.067807 0.018936 H\n0.186270 0.932193 0.481064 H\n0.313730 0.932193 0.981064 H\n0.776693 0.247829 0.360643 H\n0.723307 0.247829 0.860643 H\n0.223307 0.752171 0.639357 H\n0.276693 0.752171 0.139357 H\n0.676968 0.551671 0.552136 H\n0.823032 0.551671 0.052136 H\n0.323032 0.448329 0.447864 H\n0.176968 0.448329 0.947864 H\n0.751612 0.637139 0.638152 H\n0.748388 0.637139 0.138152 H\n0.248388 0.362861 0.361848 H\n0.251612 0.362861 0.861848 H\n0.941240 0.016841 0.226453 H\n0.558760 0.016841 0.726453 H\n0.058760 0.983159 0.773547 H\n0.441240 0.983159 0.273547 H\n0.838585 0.200704 0.197794 H\n0.661415 0.200704 0.697794 H\n0.161415 0.799296 0.802206 H\n0.338585 0.799296 0.302206 H\n0.994667 0.768239 0.447008 H\n0.505333 0.768239 0.947008 H\n0.005333 0.231761 0.552992 H\n0.494667 0.231761 0.052992 H\n0.929977 0.784599 0.567839 H\n0.570023 0.784599 0.067839 H\n0.070023 0.215401 0.432161 H\n0.429977 0.215401 0.932161 H\n0.751989 0.578656 0.370893 H\n0.748011 0.578656 0.870893 H\n0.248011 0.421344 0.629107 H\n0.251989 0.421344 0.129107 H\n0.891258 0.648852 0.330476 H\n0.608742 0.648852 0.830476 H\n0.108742 0.351148 0.669524 H\n0.391258 0.351148 0.169524 H\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.675916 0.948277 0.294278 C\n0.824084 0.948277 0.794278 C\n0.324084 0.051723 0.705722 C\n0.175916 0.051723 0.205722 C\n0.794809 0.085027 0.428611 C\n0.705191 0.085027 0.928611 C\n0.205191 0.914973 0.571389 C\n0.294809 0.914973 0.071389 C\n0.735169 0.667375 0.544096 C\n0.764831 0.667375 0.044096 C\n0.264831 0.332625 0.455904 C\n0.235169 0.332625 0.955904 C\n0.865728 0.042027 0.263562 C\n0.634272 0.042027 0.763562 C\n0.134272 0.957973 0.736438 C\n0.365728 0.957973 0.236438 C\n0.917246 0.802882 0.476238 C\n0.582754 0.802882 0.976238 C\n0.082754 0.197118 0.523762 C\n0.417246 0.197118 0.023762 C\n0.816269 0.685347 0.362992 C\n0.683731 0.685347 0.862992 C\n0.183731 0.314653 0.637008 C\n0.316269 0.314653 0.137008 C\n0.459771 0.603481 0.648791 I\n0.040229 0.603481 0.148791 I\n0.540229 0.396519 0.351209 I\n0.959771 0.396519 0.851209 I\n0.783776 0.897765 0.268281 N\n0.716224 0.897765 0.768281 N\n0.216224 0.102235 0.731719 N\n0.283776 0.102235 0.231719 N\n0.887710 0.018242 0.385226 N\n0.612290 0.018242 0.885226 N\n0.112290 0.981758 0.614774 N\n0.387710 0.981758 0.114774 N\n0.836163 0.653205 0.487010 N\n0.663837 0.653205 0.987010 N\n0.163837 0.346795 0.512990 N\n0.336163 0.346795 0.012990 N\n",
"nsites": 94,
"nelements": 6,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-P-Pt",
"density": 2.517601036920877,
"density_atomic": 0.09336788508083033,
"volume": 1006.7701535557161,
"volume_molar": 6.449905933701422,
"formula_full": "P4 H48 Pt2 C24 I4 N12",
"formula_reduced": "P2H24PtC12(IN3)2",
"formula_anonymous": "AB2C2D6E12F24",
"energy": -537.59617377,
"energy_per_atom": -5.719108231595744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.74817377,
"band_gap": 2.1069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.827000Z",
"spacegroup": 14
},
{
"id": "mp-556641",
"created_at": "2022-09-04T14:45:13.703774Z",
"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Na",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Li-Na-O-P",
"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
"volume_molar": 6.303288732623212,
"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
"formula_anonymous": "ABC2D2E2F9",
"energy": -913.15360046,
"energy_per_atom": -6.714364709264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.68960046,
"band_gap": 5.2826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.406000Z",
"spacegroup": 54
},
{
"id": "mp-1177389",
"created_at": "2022-09-04T14:45:06.992154Z",
"structure_string": "Li4 Mn3 Cr2 Sn1 P6 O24\n1.0\n8.620503 0.000000 0.000000\n4.091885 7.766609 0.000000\n4.212441 2.615009 7.399593\nLi Mn Cr Sn P O\n4 3 2 1 6 24\ndirect\n0.747237 0.149123 0.350223 Li\n0.296204 0.844484 0.641363 Li\n0.637229 0.307631 0.846391 Li\n0.859892 0.631731 0.318428 Li\n0.152924 0.150887 0.149682 Mn\n0.347254 0.353655 0.348522 Mn\n0.653333 0.657910 0.659651 Mn\n0.014600 0.997901 0.003674 Cr\n0.493795 0.499795 0.500351 Cr\n0.850121 0.846620 0.851198 Sn\n0.243968 0.556475 0.948991 P\n0.572744 0.955894 0.247246 P\n0.924127 0.243282 0.538598 P\n0.063563 0.741558 0.449892 P\n0.435642 0.049113 0.750716 P\n0.747535 0.437016 0.052869 P\n0.100737 0.282662 0.482791 O\n0.287569 0.537543 0.104391 O\n0.066839 0.903547 0.271845 O\n0.579520 0.093141 0.300934 O\n0.014430 0.803640 0.610269 O\n0.254900 0.593106 0.440576 O\n0.248661 0.070049 0.905225 O\n0.448523 0.231307 0.594219 O\n0.161594 0.416861 0.991397 O\n0.602350 0.423865 0.243477 O\n0.103571 0.766725 0.894442 O\n0.418592 0.032307 0.170348 O\n0.595697 0.983555 0.826248 O\n0.901224 0.248148 0.073930 O\n0.409104 0.562822 0.765538 O\n0.810782 0.601075 0.001097 O\n0.567877 0.767925 0.403825 O\n0.775864 0.903452 0.097014 O\n0.745435 0.416172 0.554341 O\n0.926987 0.173511 0.410782 O\n0.458113 0.905315 0.684127 O\n0.886568 0.106130 0.743984 O\n0.678615 0.467017 0.907508 O\n0.916282 0.664051 0.486900 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"Sn",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Sn",
"density": 3.301879995096932,
"density_atomic": 0.0807398818249103,
"volume": 495.4181142690128,
"volume_molar": 7.458694047954399,
"formula_full": "Li4 Mn3 Cr2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Cr2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -309.60151655,
"energy_per_atom": -7.740037913749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.11151655,
"band_gap": 1.915,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0195302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.383000Z",
"spacegroup": 1
},
{
"id": "mp-756057",
"created_at": "2022-09-04T14:45:13.869155Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.46884779,
"energy_per_atom": -7.4209014934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.71684779,
"band_gap": 1.368,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
},
{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7436981824682953,
"density_atomic": 0.08996191000055219,
"volume": 578.0224097029601,
"volume_molar": 6.694100603203107,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.46722948,
"energy_per_atom": -7.31667749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.55922948,
"band_gap": 3.2875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0039011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.381000Z",
"spacegroup": 2
},
{
"id": "mp-773025",
"created_at": "2022-09-04T14:45:14.929642Z",
"structure_string": "H48 Pt1 W6 C8 N24 O24\n1.0\n8.346495 -6.558958 0.000000\n8.346495 6.558958 0.000000\n3.192245 0.000000 10.123907\nH Pt W C N O\n48 1 6 8 24 24\ndirect\n0.862740 0.042277 0.721465 H\n0.854788 0.171128 0.350427 H\n0.885387 0.209687 0.493111 H\n0.957723 0.278535 0.137260 H\n0.649573 0.145212 0.828872 H\n0.478452 0.006914 0.361961 H\n0.506889 0.114613 0.790313 H\n0.923170 0.552426 0.678755 H\n0.993086 0.638039 0.521548 H\n0.953737 0.598270 0.865032 H\n0.580416 0.273072 0.381234 H\n0.761503 0.466026 0.529327 H\n0.790313 0.506889 0.114613 H\n0.321245 0.076830 0.447574 H\n0.401731 0.134968 0.046263 H\n0.470673 0.238497 0.533974 H\n0.618766 0.419584 0.726928 H\n0.828872 0.649573 0.145212 H\n0.278535 0.137260 0.957723 H\n0.726928 0.618766 0.419584 H\n0.447574 0.321245 0.076830 H\n0.134968 0.046263 0.401730 H\n0.638039 0.521548 0.993086 H\n0.533974 0.470673 0.238497 H\n0.466026 0.529327 0.761503 H\n0.361961 0.478452 0.006914 H\n0.865032 0.953737 0.598270 H\n0.552426 0.678755 0.923170 H\n0.273072 0.381234 0.580416 H\n0.721465 0.862740 0.042277 H\n0.171128 0.350427 0.854788 H\n0.381234 0.580416 0.273072 H\n0.529327 0.761503 0.466026 H\n0.598270 0.865032 0.953737 H\n0.678755 0.923170 0.552426 H\n0.209687 0.493111 0.885387 H\n0.238497 0.533974 0.470673 H\n0.419584 0.726928 0.618766 H\n0.046263 0.401730 0.134968 H\n0.006914 0.361961 0.478452 H\n0.076830 0.447574 0.321245 H\n0.493111 0.885387 0.209687 H\n0.521548 0.993086 0.638039 H\n0.350427 0.854788 0.171128 H\n0.042277 0.721465 0.862740 H\n0.114613 0.790313 0.506889 H\n0.145212 0.828872 0.649573 H\n0.137260 0.957723 0.278535 H\n0.000000 0.000000 0.000000 Pt\n0.896567 0.287098 0.819956 W\n0.712902 0.180044 0.103433 W\n0.180044 0.103433 0.712902 W\n0.819956 0.896567 0.287098 W\n0.287098 0.819956 0.896567 W\n0.103433 0.712902 0.180044 W\n0.968638 0.312990 0.318764 C\n0.681236 0.031362 0.687010 C\n0.687010 0.681236 0.031362 C\n0.585003 0.585003 0.585003 C\n0.414997 0.414997 0.414997 C\n0.312990 0.318764 0.968638 C\n0.318764 0.968638 0.312990 C\n0.031362 0.687010 0.681236 C\n0.812994 0.011820 0.664812 N\n0.898396 0.223467 0.393032 N\n0.988180 0.335188 0.187006 N\n0.606968 0.101604 0.776533 N\n0.981546 0.616323 0.621594 N\n0.378406 0.018454 0.383677 N\n0.497908 0.301313 0.447375 N\n0.776533 0.606968 0.101604 N\n0.698687 0.552625 0.502092 N\n0.335188 0.187006 0.988180 N\n0.552625 0.502092 0.698687 N\n0.383677 0.378406 0.018454 N\n0.616323 0.621594 0.981546 N\n0.447375 0.497908 0.301313 N\n0.664812 0.812994 0.011820 N\n0.301313 0.447375 0.497908 N\n0.223467 0.393032 0.898396 N\n0.502092 0.698687 0.552625 N\n0.621594 0.981546 0.616323 N\n0.018454 0.383677 0.378406 N\n0.393032 0.898396 0.223467 N\n0.011820 0.664812 0.812994 N\n0.101604 0.776533 0.606968 N\n0.187006 0.988180 0.335188 N\n0.977916 0.080887 0.809724 O\n0.919113 0.190276 0.022084 O\n0.766927 0.091315 0.275081 O\n0.854100 0.325396 0.657982 O\n0.724919 0.233073 0.908685 O\n0.870526 0.445702 0.862932 O\n0.554298 0.137068 0.129474 O\n0.674604 0.342018 0.145900 O\n0.342018 0.145900 0.674604 O\n0.908685 0.724919 0.233073 O\n0.190276 0.022084 0.919113 O\n0.137068 0.129474 0.554298 O\n0.862932 0.870526 0.445702 O\n0.809724 0.977916 0.080887 O\n0.091315 0.275081 0.766927 O\n0.657982 0.854100 0.325396 O\n0.325396 0.657982 0.854100 O\n0.445702 0.862932 0.870526 O\n0.129474 0.554298 0.137068 O\n0.275081 0.766927 0.091315 O\n0.145900 0.674604 0.342018 O\n0.233073 0.908685 0.724919 O\n0.080887 0.809724 0.977916 O\n0.022084 0.919113 0.190276 O\n",
"nsites": 111,
"nelements": 6,
"elements": [
"H",
"Pt",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-W",
"density": 3.239930555173032,
"density_atomic": 0.10013959915529538,
"volume": 1108.45260952026,
"volume_molar": 6.0137456219102,
"formula_full": "H48 Pt1 W6 C8 N24 O24",
"formula_reduced": "H48PtW6C8(NO)24",
"formula_anonymous": "AB6C8D24E24F48",
"energy": -730.92379319,
"energy_per_atom": -6.584899037747747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.80779319,
"band_gap": 2.9777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.009000Z",
"spacegroup": 148
},
{
"id": "mp-698475",
"created_at": "2022-09-04T14:45:13.884482Z",
"structure_string": "K8 Er2 P12 H12 Cl2 O42\n1.0\n5.016123 -8.688179 0.000000\n5.016123 8.688179 0.000000\n0.000000 0.000000 12.273852\nK Er P H Cl O\n8 2 12 12 2 42\ndirect\n0.724941 0.675770 0.250000 K\n0.950829 0.275059 0.250000 K\n0.324230 0.049171 0.250000 K\n0.275059 0.324230 0.750000 K\n0.049171 0.724941 0.750000 K\n0.675770 0.950829 0.750000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n0.283129 0.801430 0.508220 P\n0.518301 0.716871 0.508220 P\n0.198570 0.481699 0.508220 P\n0.716871 0.198570 0.008220 P\n0.481699 0.283129 0.008220 P\n0.801430 0.518301 0.008220 P\n0.716871 0.198570 0.491780 P\n0.481699 0.283129 0.491780 P\n0.801430 0.518301 0.491780 P\n0.283129 0.801430 0.991780 P\n0.518301 0.716871 0.991780 P\n0.198570 0.481699 0.991780 P\n0.033410 0.638180 0.314545 H\n0.604770 0.966590 0.314545 H\n0.361820 0.395230 0.314545 H\n0.966590 0.361820 0.814545 H\n0.395230 0.033410 0.814545 H\n0.638180 0.604770 0.814545 H\n0.966590 0.361820 0.685455 H\n0.395230 0.033410 0.685455 H\n0.638180 0.604770 0.685455 H\n0.033410 0.638180 0.185455 H\n0.604770 0.966590 0.185455 H\n0.361820 0.395230 0.185455 H\n0.000000 0.000000 0.250000 Cl\n0.000000 0.000000 0.750000 Cl\n0.282514 0.806624 0.385672 O\n0.524110 0.717486 0.385672 O\n0.193376 0.475890 0.385672 O\n0.717486 0.193376 0.885672 O\n0.475890 0.282514 0.885672 O\n0.806624 0.524110 0.885672 O\n0.717486 0.193376 0.614328 O\n0.475890 0.282514 0.614328 O\n0.806624 0.524110 0.614328 O\n0.282514 0.806624 0.114328 O\n0.524110 0.717486 0.114328 O\n0.193376 0.475890 0.114328 O\n0.243750 0.901018 0.574793 O\n0.657268 0.756250 0.574793 O\n0.098982 0.342732 0.574793 O\n0.756250 0.098982 0.074793 O\n0.342732 0.243750 0.074793 O\n0.901018 0.657268 0.074793 O\n0.756250 0.098982 0.425207 O\n0.342732 0.243750 0.425207 O\n0.901018 0.657268 0.425207 O\n0.243750 0.901018 0.925207 O\n0.657268 0.756250 0.925207 O\n0.098982 0.342732 0.925207 O\n0.171672 0.622801 0.548042 O\n0.451129 0.828328 0.548042 O\n0.377199 0.548871 0.548042 O\n0.828328 0.377199 0.048042 O\n0.548871 0.171672 0.048042 O\n0.622801 0.451129 0.048042 O\n0.828328 0.377199 0.451958 O\n0.548871 0.171672 0.451958 O\n0.622801 0.451129 0.451958 O\n0.171672 0.622801 0.951958 O\n0.451129 0.828328 0.951958 O\n0.377199 0.548871 0.951958 O\n0.058087 0.596025 0.250000 O\n0.537938 0.941913 0.250000 O\n0.403975 0.462062 0.250000 O\n0.941913 0.403975 0.750000 O\n0.462062 0.058087 0.750000 O\n0.596025 0.537938 0.750000 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"K",
"Er",
"P",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Er-H-K-O-P",
"density": 2.753508884829536,
"density_atomic": 0.07290994785018394,
"volume": 1069.8128623034424,
"volume_molar": 8.25969697903824,
"formula_full": "K8 Er2 P12 H12 Cl2 O42",
"formula_reduced": "K4ErP6H6ClO21",
"formula_anonymous": "ABC4D6E6F21",
"energy": -525.5083061500001,
"energy_per_atom": -6.7372859762820525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.4263061500001,
"band_gap": 4.8671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.773000Z",
"spacegroup": 176
}
]
}