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=-formation_energy&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12162",
"results": [
{
"id": "mp-1043835",
"created_at": "2022-09-04T14:48:01.702604Z",
"structure_string": "Ca4 Ti12 O28\n1.0\n5.443892 0.000000 0.000000\n0.000000 10.582442 0.000000\n0.000000 0.000000 10.947775\nCa Ti O\n4 12 28\ndirect\n0.674109 0.750000 0.932607 Ca\n0.174109 0.250000 0.567393 Ca\n0.325891 0.250000 0.067393 Ca\n0.825891 0.750000 0.432607 Ca\n0.301169 0.026685 0.307323 Ti\n0.801169 0.973315 0.192677 Ti\n0.698831 0.526685 0.692677 Ti\n0.198831 0.473315 0.807323 Ti\n0.310402 0.750000 0.218424 Ti\n0.810402 0.250000 0.281576 Ti\n0.689598 0.250000 0.781576 Ti\n0.189598 0.750000 0.718424 Ti\n0.801169 0.526685 0.192677 Ti\n0.301169 0.473315 0.307323 Ti\n0.198831 0.026685 0.807323 Ti\n0.698831 0.973315 0.692677 Ti\n0.933975 0.119895 0.723832 O\n0.433975 0.880105 0.776168 O\n0.066025 0.619895 0.276168 O\n0.566025 0.380105 0.223832 O\n0.066025 0.880105 0.276168 O\n0.566025 0.119895 0.223832 O\n0.933975 0.380105 0.723832 O\n0.433975 0.619895 0.776168 O\n0.457395 0.119233 0.719113 O\n0.957395 0.880767 0.780887 O\n0.542605 0.619233 0.280887 O\n0.042605 0.380767 0.219113 O\n0.542605 0.880767 0.280887 O\n0.042605 0.119233 0.219113 O\n0.457395 0.380767 0.719113 O\n0.957395 0.619233 0.780887 O\n0.168620 0.750000 0.564659 O\n0.668620 0.250000 0.935341 O\n0.831380 0.250000 0.435341 O\n0.331380 0.750000 0.064659 O\n0.217391 0.419945 0.951616 O\n0.717391 0.580055 0.548384 O\n0.782609 0.919945 0.048384 O\n0.282609 0.080055 0.451616 O\n0.782609 0.580055 0.048384 O\n0.282609 0.419945 0.451616 O\n0.217391 0.080055 0.951616 O\n0.717391 0.919945 0.548384 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.113881918849768,
"density_atomic": 0.06976400679054767,
"volume": 630.6977197009498,
"volume_molar": 8.632160102386694,
"formula_full": "Ca4 Ti12 O28",
"formula_reduced": "CaTi3O7",
"formula_anonymous": "AB3C7",
"energy": -394.33852341,
"energy_per_atom": -8.962239168409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.10252341,
"band_gap": 2.854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.993000Z",
"spacegroup": 62
},
{
"id": "mp-1203201",
"created_at": "2022-09-04T14:48:01.726235Z",
"structure_string": "Er6 Ge26 Os8\n1.0\n9.060675 0.000000 0.000000\n0.000000 9.060675 0.000000\n0.000000 0.000000 9.060675\nEr Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Er\n0.500000 0.250000 0.000000 Er\n0.750000 0.000000 0.500000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.750000 0.000000 Er\n0.250000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.801347 0.354826 0.500000 Ge\n0.645174 0.500000 0.801347 Ge\n0.500000 0.198653 0.645174 Ge\n0.198653 0.645174 0.500000 Ge\n0.354826 0.500000 0.198653 Ge\n0.500000 0.801347 0.354826 Ge\n0.801347 0.645174 0.500000 Ge\n0.645174 0.500000 0.198653 Ge\n0.198653 0.354826 0.500000 Ge\n0.354826 0.500000 0.801347 Ge\n0.500000 0.801347 0.645174 Ge\n0.500000 0.198653 0.354826 Ge\n0.301347 0.000000 0.854826 Ge\n0.145174 0.301347 0.000000 Ge\n0.000000 0.145174 0.698653 Ge\n0.698653 0.000000 0.145174 Ge\n0.854826 0.698653 0.000000 Ge\n0.000000 0.854826 0.301347 Ge\n0.301347 0.000000 0.145174 Ge\n0.145174 0.698653 0.000000 Ge\n0.698653 0.000000 0.854826 Ge\n0.854826 0.301347 0.000000 Ge\n0.000000 0.145174 0.301347 Ge\n0.000000 0.854826 0.698653 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Os"
],
"chemical_system": "Er-Ge-Os",
"density": 9.85378569974839,
"density_atomic": 0.053774741674637624,
"volume": 743.843647674195,
"volume_molar": 11.198827874314622,
"formula_full": "Er6 Ge26 Os8",
"formula_reduced": "Er3Ge13Os4",
"formula_anonymous": "A3B4C13",
"energy": -250.61398282,
"energy_per_atom": -6.2653495705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.61398282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.357000Z",
"spacegroup": 223
},
{
"id": "mp-1186879",
"created_at": "2022-09-04T14:48:01.830314Z",
"structure_string": "Rb3 Sr1\n1.0\n-3.411771 3.411771 6.932460\n3.411771 -3.411771 6.932460\n3.411771 3.411771 -6.932460\nRb Sr\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Sr"
],
"chemical_system": "Rb-Sr",
"density": 1.769823553917926,
"density_atomic": 0.0123923274588187,
"volume": 322.7803665850919,
"volume_molar": 48.5957200534956,
"formula_full": "Rb3 Sr1",
"formula_reduced": "Rb3Sr",
"formula_anonymous": "AB3",
"energy": -4.03368301,
"energy_per_atom": -1.0084207525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.03368301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0753592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.903000Z",
"spacegroup": 139
},
{
"id": "mp-27798",
"created_at": "2022-09-04T14:48:01.909037Z",
"structure_string": "B64 H80\n1.0\n13.994639 0.000000 0.000000\n0.000000 6.116798 0.000000\n0.000000 1.036864 16.987992\nB H\n64 80\ndirect\n0.290075 0.321451 0.506145 B\n0.790075 0.678549 0.993855 B\n0.709925 0.678549 0.493855 B\n0.209925 0.321451 0.006145 B\n0.168330 0.408132 0.508218 B\n0.668330 0.591868 0.991782 B\n0.831670 0.591868 0.491782 B\n0.331670 0.408132 0.008218 B\n0.102504 0.258502 0.443483 B\n0.602504 0.741498 0.056517 B\n0.897496 0.741498 0.556517 B\n0.397496 0.258502 0.943483 B\n0.181925 0.074289 0.397935 B\n0.681925 0.925711 0.102065 B\n0.818075 0.925711 0.602065 B\n0.318075 0.074289 0.897935 B\n0.190408 0.131182 0.501461 B\n0.690408 0.868818 0.998539 B\n0.809592 0.868818 0.498539 B\n0.309592 0.131182 0.001461 B\n0.297117 0.092680 0.445581 B\n0.797117 0.907320 0.054419 B\n0.702883 0.907320 0.554419 B\n0.202883 0.092680 0.945581 B\n0.487797 0.311676 0.396650 B\n0.987797 0.688324 0.103350 B\n0.512203 0.688324 0.603350 B\n0.012203 0.311676 0.896650 B\n0.530283 0.169704 0.315484 B\n0.030283 0.830296 0.184516 B\n0.469717 0.830296 0.684516 B\n0.969717 0.169704 0.815484 B\n0.460441 0.271311 0.234195 B\n0.960441 0.728689 0.265805 B\n0.539559 0.728689 0.765805 B\n0.039559 0.271311 0.734195 B\n0.320190 0.274110 0.253137 B\n0.820190 0.725890 0.246863 B\n0.679810 0.725890 0.746863 B\n0.179810 0.274110 0.753137 B\n0.284378 0.190941 0.349213 B\n0.784378 0.809059 0.150787 B\n0.715622 0.809059 0.650787 B\n0.215622 0.190941 0.849213 B\n0.353322 0.329746 0.412237 B\n0.853322 0.670254 0.087763 B\n0.646678 0.670254 0.587763 B\n0.146678 0.329746 0.912237 B\n0.511674 0.447204 0.302583 B\n0.011674 0.552796 0.197417 B\n0.488326 0.552796 0.697417 B\n0.988326 0.447204 0.802583 B\n0.396589 0.503255 0.259966 B\n0.896589 0.496745 0.240034 B\n0.603411 0.496745 0.740034 B\n0.103411 0.503255 0.759966 B\n0.301888 0.466945 0.326709 B\n0.801888 0.533055 0.173291 B\n0.698112 0.533055 0.673291 B\n0.198112 0.466945 0.826709 B\n0.416719 0.537657 0.362840 B\n0.916719 0.462343 0.137160 B\n0.583281 0.462343 0.637160 B\n0.083281 0.537657 0.862840 B\n0.251038 0.508312 0.481726 H\n0.751038 0.491688 0.018274 H\n0.748962 0.491688 0.518274 H\n0.248962 0.508312 0.981726 H\n0.122942 0.473268 0.440535 H\n0.622942 0.526732 0.059465 H\n0.877058 0.526732 0.559465 H\n0.377058 0.473268 0.940535 H\n0.134817 0.244959 0.367772 H\n0.634817 0.755041 0.132228 H\n0.865183 0.755041 0.632228 H\n0.365183 0.244959 0.867772 H\n0.480871 0.103192 0.380533 H\n0.980871 0.896808 0.119467 H\n0.519129 0.896808 0.619467 H\n0.019129 0.103192 0.880533 H\n0.467218 0.072647 0.269012 H\n0.967218 0.927353 0.230988 H\n0.532782 0.927353 0.730988 H\n0.032782 0.072647 0.769012 H\n0.325084 0.079062 0.294039 H\n0.825084 0.920938 0.205961 H\n0.674916 0.920938 0.705961 H\n0.174916 0.079062 0.794039 H\n0.332865 0.341929 0.565776 H\n0.832865 0.658071 0.934224 H\n0.667135 0.658071 0.434224 H\n0.167135 0.341929 0.065776 H\n0.133566 0.505922 0.559306 H\n0.633566 0.494078 0.940694 H\n0.866434 0.494078 0.440694 H\n0.366434 0.505922 0.059306 H\n0.017944 0.239271 0.445473 H\n0.517944 0.760729 0.054527 H\n0.982056 0.760729 0.554527 H\n0.576976 0.568334 0.287844 H\n0.482056 0.239271 0.945473 H\n0.646484 0.090224 0.122442 H\n0.853516 0.090224 0.622442 H\n0.353516 0.909776 0.877558 H\n0.171070 0.999234 0.553435 H\n0.671070 0.000766 0.946565 H\n0.828930 0.000766 0.446565 H\n0.328930 0.999234 0.053435 H\n0.340602 0.930884 0.465496 H\n0.840602 0.069116 0.034504 H\n0.659398 0.069116 0.534504 H\n0.159398 0.930884 0.965496 H\n0.536979 0.313399 0.453781 H\n0.036979 0.686601 0.046219 H\n0.463021 0.686601 0.546219 H\n0.963021 0.313399 0.953781 H\n0.602057 0.065615 0.313609 H\n0.102057 0.934385 0.186391 H\n0.397943 0.934385 0.686391 H\n0.897943 0.065615 0.813609 H\n0.485847 0.249698 0.168244 H\n0.985847 0.750302 0.331756 H\n0.514153 0.750302 0.831756 H\n0.014153 0.249698 0.668244 H\n0.271460 0.243266 0.197519 H\n0.771460 0.756734 0.302481 H\n0.728540 0.756734 0.802481 H\n0.228540 0.243266 0.697519 H\n0.070912 0.705500 0.893763 H\n0.570912 0.294500 0.606237 H\n0.929088 0.294500 0.106237 H\n0.429088 0.705500 0.393763 H\n0.263223 0.593755 0.826923 H\n0.763223 0.406245 0.673077 H\n0.736777 0.406245 0.173077 H\n0.236777 0.593755 0.326923 H\n0.110047 0.643262 0.708007 H\n0.610047 0.356738 0.791993 H\n0.889953 0.356738 0.291993 H\n0.389953 0.643262 0.208007 H\n0.923024 0.568334 0.787844 H\n0.423024 0.431666 0.712156 H\n0.076976 0.431666 0.212156 H\n0.146484 0.909776 0.377558 H\n",
"nsites": 144,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.8821485740648632,
"density_atomic": 0.0990226639109881,
"volume": 1454.212544003484,
"volume_molar": 6.081578218712969,
"formula_full": "B64 H80",
"formula_reduced": "B4H5",
"formula_anonymous": "A4B5",
"energy": -724.2943962100001,
"energy_per_atom": -5.029822195902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -709.9743962100001,
"band_gap": 2.8803,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.889000Z",
"spacegroup": 14
},
{
"id": "mp-1034977",
"created_at": "2022-09-04T14:48:01.656016Z",
"structure_string": "Sr1 Mg14 Co1 O16\n1.0\n8.661348 0.000000 0.000000\n0.000000 8.661348 0.000000\n0.000000 0.000000 4.377578\nSr Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248820 0.500000 Mg\n0.000000 0.751180 0.500000 Mg\n0.500000 0.240218 0.500000 Mg\n0.500000 0.759782 0.500000 Mg\n0.248820 0.000000 0.500000 Mg\n0.240218 0.500000 0.500000 Mg\n0.751180 0.000000 0.500000 Mg\n0.759782 0.500000 0.500000 Mg\n0.243589 0.243589 0.000000 Mg\n0.243589 0.756411 0.000000 Mg\n0.756411 0.243589 0.000000 Mg\n0.756411 0.756411 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.248485 0.000000 0.000000 O\n0.228510 0.500000 0.000000 O\n0.751515 0.000000 0.000000 O\n0.771490 0.500000 0.000000 O\n0.249211 0.249211 0.500000 O\n0.249211 0.750789 0.500000 O\n0.750789 0.249211 0.500000 O\n0.750789 0.750789 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248485 0.000000 O\n0.000000 0.751515 0.000000 O\n0.500000 0.228510 0.000000 O\n0.500000 0.771490 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Sr",
"density": 3.75598692228707,
"density_atomic": 0.0974417575501637,
"volume": 328.4013015008086,
"volume_molar": 6.1802464481408395,
"formula_full": "Sr1 Mg14 Co1 O16",
"formula_reduced": "SrMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -200.91311178,
"energy_per_atom": -6.278534743125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.28311178,
"band_gap": 3.3433,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.214000Z",
"spacegroup": 123
},
{
"id": "mp-1206925",
"created_at": "2022-09-04T14:48:01.664685Z",
"structure_string": "Ce1 Ga3 Cu1\n1.0\n3.643482 0.000000 0.000000\n0.000000 3.643482 0.000000\n-1.821741 -1.821741 7.677980\nCe Ga Cu\n1 3 1\ndirect\n0.185436 0.185436 0.370873 Ce\n0.353046 0.853046 0.706093 Ga\n0.853046 0.353046 0.706093 Ga\n0.995585 0.995585 0.991170 Ga\n0.570686 0.570686 0.141372 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Cu"
],
"chemical_system": "Ce-Cu-Ga",
"density": 6.725756900816654,
"density_atomic": 0.04905573320348567,
"volume": 101.92488570621799,
"volume_molar": 12.276120173395137,
"formula_full": "Ce1 Ga3 Cu1",
"formula_reduced": "CeGa3Cu",
"formula_anonymous": "ABC3",
"energy": -19.17053271,
"energy_per_atom": -3.834106542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.17053271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8088868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.646000Z",
"spacegroup": 107
},
{
"id": "mp-18723",
"created_at": "2022-09-04T14:48:01.678482Z",
"structure_string": "Ba1 V2 Ni2 O8\n1.0\n-2.680698 4.324248 -0.000038\n-2.147397 -4.324274 1.604587\n2.208850 4.362361 6.646340\nBa V Ni O\n1 2 2 8\ndirect\n0.000001 0.999999 0.999998 Ba\n0.574175 0.425824 0.277474 V\n0.425819 0.574178 0.722529 V\n0.169430 0.830572 0.491723 Ni\n0.830568 0.169433 0.508282 Ni\n0.647542 0.352458 0.057382 O\n0.352462 0.647538 0.942611 O\n0.563305 0.122146 0.344564 O\n0.214271 0.436695 0.344565 O\n0.877853 0.785722 0.344567 O\n0.436696 0.877842 0.655436 O\n0.785715 0.563304 0.655436 O\n0.122163 0.214290 0.655432 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"V",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-V",
"density": 4.65531709915737,
"density_atomic": 0.07520856168121533,
"volume": 172.85266077953702,
"volume_molar": 8.007254261191564,
"formula_full": "Ba1 V2 Ni2 O8",
"formula_reduced": "BaV2(NiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -100.76265054,
"energy_per_atom": -7.7509731184615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.78465054,
"band_gap": 0.0161999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.777000Z",
"spacegroup": 148
},
{
"id": "mp-1237093",
"created_at": "2022-09-04T14:48:01.684810Z",
"structure_string": "K4 B24 H24 O24\n1.0\n10.257808 0.000000 0.000000\n0.000000 7.206409 0.000000\n0.000000 6.549655 9.098590\nK B H O\n4 24 24 24\ndirect\n0.050999 0.746668 0.987605 K\n0.449001 0.746668 0.487605 K\n0.949001 0.253332 0.012395 K\n0.550999 0.253332 0.512395 K\n0.028484 0.420229 0.385258 B\n0.471516 0.420229 0.885258 B\n0.971516 0.579771 0.614742 B\n0.528484 0.579771 0.114742 B\n0.058800 0.707397 0.328036 B\n0.441200 0.707397 0.828036 B\n0.941200 0.292603 0.671964 B\n0.558800 0.292603 0.171964 B\n0.159901 0.475468 0.467487 B\n0.340099 0.475468 0.967487 B\n0.840099 0.524532 0.532513 B\n0.659901 0.524532 0.032513 B\n0.058560 0.228568 0.580436 B\n0.441440 0.228568 0.080436 B\n0.941440 0.771432 0.419564 B\n0.558560 0.771432 0.919564 B\n0.895198 0.304769 0.513910 B\n0.604802 0.304769 0.013910 B\n0.104802 0.695231 0.486090 B\n0.395198 0.695231 0.986090 B\n0.895798 0.604291 0.356675 B\n0.604202 0.604291 0.856675 B\n0.104202 0.395709 0.643325 B\n0.395798 0.395709 0.143325 B\n0.139539 0.345096 0.268962 H\n0.360461 0.345096 0.768962 H\n0.860461 0.654904 0.731038 H\n0.639539 0.654904 0.231038 H\n0.196642 0.922903 0.180768 H\n0.303358 0.922903 0.680768 H\n0.803358 0.077097 0.819232 H\n0.696642 0.077097 0.319232 H\n0.307360 0.416423 0.377153 H\n0.192640 0.416423 0.877153 H\n0.692640 0.583577 0.622847 H\n0.807360 0.583577 0.122847 H\n0.048169 0.882659 0.676332 H\n0.451831 0.882659 0.176332 H\n0.951831 0.117341 0.323668 H\n0.548169 0.117341 0.823668 H\n0.829149 0.084901 0.470877 H\n0.670851 0.084901 0.970877 H\n0.170851 0.915099 0.529123 H\n0.329149 0.915099 0.029123 H\n0.783682 0.854951 0.182704 H\n0.716318 0.854951 0.682704 H\n0.216318 0.145049 0.817296 H\n0.283682 0.145049 0.317296 H\n0.045619 0.355231 0.285330 O\n0.454381 0.355231 0.785330 O\n0.954381 0.644769 0.714670 O\n0.545619 0.644769 0.214670 O\n0.105301 0.880230 0.181365 O\n0.394699 0.880230 0.681365 O\n0.894699 0.119770 0.818635 O\n0.605301 0.119770 0.318635 O\n0.297134 0.458776 0.445801 O\n0.202866 0.458776 0.945801 O\n0.702866 0.541224 0.554199 O\n0.797134 0.541224 0.054199 O\n0.114530 0.002106 0.648340 O\n0.385470 0.002106 0.148340 O\n0.885470 0.997894 0.351660 O\n0.614530 0.997894 0.851660 O\n0.803515 0.137115 0.531384 O\n0.696485 0.137115 0.031384 O\n0.196485 0.862885 0.468616 O\n0.303515 0.862885 0.968616 O\n0.805137 0.691670 0.234158 O\n0.694863 0.691670 0.734158 O\n0.194863 0.308330 0.765842 O\n0.305137 0.308330 0.265842 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.0344467324156885,
"density_atomic": 0.11299676863359127,
"volume": 672.5856050489482,
"volume_molar": 5.329480508887543,
"formula_full": "K4 B24 H24 O24",
"formula_reduced": "KB6(HO)6",
"formula_anonymous": "AB6C6D6",
"energy": -471.7510928,
"energy_per_atom": -6.207251221052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.2630928,
"band_gap": 2.1574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.171000Z",
"spacegroup": 14
},
{
"id": "mp-1192718",
"created_at": "2022-09-04T14:48:01.691964Z",
"structure_string": "Sb2 H10 Cl12 O4\n1.0\n3.618867 6.083686 0.000000\n-3.618867 6.083686 0.000000\n0.000000 5.537373 12.382742\nSb H Cl O\n2 10 12 4\ndirect\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.718424 0.281576 0.750000 H\n0.281576 0.718424 0.250000 H\n0.694592 0.130995 0.666869 H\n0.869005 0.305408 0.833131 H\n0.305408 0.869005 0.333131 H\n0.130995 0.694592 0.166869 H\n0.772264 0.329641 0.600766 H\n0.670359 0.227736 0.899234 H\n0.227736 0.670359 0.399234 H\n0.329641 0.772264 0.100766 H\n0.234545 0.327315 0.567577 Cl\n0.672685 0.765455 0.932423 Cl\n0.765455 0.672685 0.432423 Cl\n0.327315 0.234545 0.067577 Cl\n0.342854 0.148758 0.341238 Cl\n0.851242 0.657146 0.158762 Cl\n0.657146 0.851242 0.658762 Cl\n0.148758 0.342854 0.841238 Cl\n0.246229 0.827725 0.592418 Cl\n0.172275 0.753771 0.907582 Cl\n0.753771 0.172275 0.407582 Cl\n0.827725 0.246229 0.092418 Cl\n0.687509 0.273302 0.669538 O\n0.726698 0.312491 0.830462 O\n0.312491 0.726698 0.330462 O\n0.273302 0.687509 0.169538 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sb",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sb",
"density": 2.2629292029667756,
"density_atomic": 0.05135370696280233,
"volume": 545.2381464941097,
"volume_molar": 11.726788806817959,
"formula_full": "Sb2 H10 Cl12 O4",
"formula_reduced": "SbH5(Cl3O)2",
"formula_anonymous": "AB2C5D6",
"energy": -117.60457902,
"energy_per_atom": -4.200163536428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.48857902,
"band_gap": 1.7813,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.098000Z",
"spacegroup": 15
},
{
"id": "mp-510",
"created_at": "2022-09-04T14:48:01.693907Z",
"structure_string": "Ta16 O32\n1.0\n-6.911324 6.911324 3.011815\n6.911324 -6.911324 3.011815\n6.911324 6.911324 -3.011815\nTa O\n16 32\ndirect\n0.783402 0.275852 0.757183 Ta\n0.525852 0.268669 0.992450 Ta\n0.276219 0.533402 0.007550 Ta\n0.518669 0.026219 0.242817 Ta\n0.466598 0.474148 0.742817 Ta\n0.724148 0.481331 0.507550 Ta\n0.973781 0.216598 0.492450 Ta\n0.731331 0.723781 0.257183 Ta\n0.214486 0.726420 0.741161 Ta\n0.976420 0.735259 0.011934 Ta\n0.723325 0.964486 0.988066 Ta\n0.985259 0.473325 0.258839 Ta\n0.035514 0.023580 0.758839 Ta\n0.273580 0.014741 0.488066 Ta\n0.526675 0.785514 0.511934 Ta\n0.264741 0.276675 0.241161 Ta\n0.393611 0.756862 0.887845 O\n0.006862 0.619018 0.863251 O\n0.755767 0.143611 0.136749 O\n0.869018 0.505767 0.112155 O\n0.856389 0.993138 0.612155 O\n0.243138 0.130982 0.636749 O\n0.494233 0.606389 0.363251 O\n0.380982 0.244233 0.387845 O\n0.898522 0.248982 0.899060 O\n0.498982 0.099922 0.850460 O\n0.249462 0.648522 0.149540 O\n0.349922 0.999462 0.100940 O\n0.351478 0.501018 0.600940 O\n0.751018 0.650078 0.649540 O\n0.000538 0.101478 0.350460 O\n0.900078 0.750538 0.399060 O\n0.627675 0.763810 0.110607 O\n0.013810 0.403203 0.636136 O\n0.767068 0.377675 0.363864 O\n0.653203 0.517068 0.889393 O\n0.622325 0.986190 0.389393 O\n0.236190 0.346797 0.863864 O\n0.482932 0.372325 0.136136 O\n0.596797 0.232932 0.610607 O\n0.091870 0.245545 0.099104 O\n0.495545 0.896441 0.653674 O\n0.242767 0.841870 0.346326 O\n0.146441 0.992767 0.900896 O\n0.158130 0.504455 0.400896 O\n0.754455 0.853559 0.846326 O\n0.007233 0.908130 0.153674 O\n0.103559 0.757233 0.599104 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 9.831712364160078,
"density_atomic": 0.08341236753153236,
"volume": 575.4542332329144,
"volume_molar": 7.219721653055167,
"formula_full": "Ta16 O32",
"formula_reduced": "TaO2",
"formula_anonymous": "AB2",
"energy": -494.82968327,
"energy_per_atom": -10.308951734791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.84568327,
"band_gap": 0.3475000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.120000Z",
"spacegroup": 88
},
{
"id": "mp-1101458",
"created_at": "2022-09-04T14:48:01.726347Z",
"structure_string": "Nd4 O8\n1.0\n5.404085 0.000000 0.000000\n0.000000 6.539292 0.000000\n0.000000 2.167082 6.182587\nNd O\n4 8\ndirect\n0.001699 0.251084 0.752225 Nd\n0.498301 0.251084 0.252225 Nd\n0.501699 0.748916 0.747775 Nd\n0.998301 0.748916 0.247775 Nd\n0.302181 0.089797 0.593889 O\n0.704815 0.411479 0.915295 O\n0.204815 0.588521 0.584705 O\n0.802181 0.910203 0.906111 O\n0.197819 0.089797 0.093889 O\n0.795185 0.411479 0.415295 O\n0.295185 0.588521 0.084705 O\n0.697819 0.910203 0.406111 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 5.3578728895479735,
"density_atomic": 0.05492348773870107,
"volume": 218.48576072026043,
"volume_molar": 10.964600042609062,
"formula_full": "Nd4 O8",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -92.8877122,
"energy_per_atom": -7.740642683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3917122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.170000Z",
"spacegroup": 14
},
{
"id": "mp-1176146",
"created_at": "2022-09-04T14:48:01.672709Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.960247 0.000000 0.000000\n0.368695 9.747311 0.000000\n0.184188 2.166318 9.895620\nLi Mn Co O\n9 2 5 16\ndirect\n0.001990 0.752356 0.870229 Li\n0.508292 0.508778 0.501202 Li\n0.005306 0.249867 0.123606 Li\n0.488689 0.000872 0.742383 Li\n0.498346 0.498040 0.002504 Li\n0.994792 0.246600 0.623785 Li\n0.497114 0.999320 0.254169 Li\n0.003276 0.748478 0.384231 Li\n0.485896 0.744855 0.618147 Li\n0.010685 0.002079 0.998907 Mn\n0.997093 0.505023 0.745236 Mn\n0.990981 0.500654 0.251542 Co\n0.517321 0.253000 0.876629 Co\n0.998713 0.989391 0.505562 Co\n0.488986 0.749309 0.124314 Co\n0.502187 0.248391 0.376458 Co\n0.468002 0.873468 0.943854 O\n0.995668 0.613440 0.575355 O\n0.498890 0.371878 0.198276 O\n0.033525 0.141330 0.824754 O\n0.949275 0.624630 0.072006 O\n0.509390 0.382642 0.703320 O\n0.007344 0.119406 0.330965 O\n0.471322 0.885446 0.442708 O\n0.483639 0.606929 0.806421 O\n0.997149 0.374520 0.427647 O\n0.549512 0.127207 0.052867 O\n0.000047 0.892507 0.670975 O\n0.000165 0.365842 0.923840 O\n0.534976 0.126047 0.552796 O\n0.027754 0.871465 0.175884 O\n0.483675 0.626232 0.299433 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.204675578597048,
"density_atomic": 0.11207124486010303,
"volume": 285.53265416070957,
"volume_molar": 5.373493234163103,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.4451385,
"energy_per_atom": -6.513910578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.9271385,
"band_gap": 0.0180000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.124000Z",
"spacegroup": 1
}
]
}