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=-is_gap_direct&page=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1750",
"results": [
{
"id": "mp-998613",
"created_at": "2022-09-04T14:45:58.518431Z",
"structure_string": "K2 Ge2 Cl6\n1.0\n6.643389 -3.838648 0.000000\n6.643389 3.838648 0.000000\n4.425362 0.000000 6.267855\nK Ge Cl\n2 2 6\ndirect\n0.724733 0.724733 0.724733 K\n0.224733 0.224733 0.224733 K\n0.009744 0.009744 0.009744 Ge\n0.509744 0.509744 0.509744 Ge\n0.789254 0.137906 0.309863 Cl\n0.137906 0.309863 0.789254 Cl\n0.309863 0.789254 0.137906 Cl\n0.809864 0.637906 0.289254 Cl\n0.289254 0.809864 0.637906 Cl\n0.637906 0.289254 0.809863 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-K",
"density": 2.265752526615854,
"density_atomic": 0.03128117736285967,
"volume": 319.68106200098015,
"volume_molar": 19.251643536761897,
"formula_full": "K2 Ge2 Cl6",
"formula_reduced": "KGeCl3",
"formula_anonymous": "ABC3",
"energy": -39.15682033,
"energy_per_atom": -3.9156820330000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.47282033,
"band_gap": 2.8924000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.182000Z",
"spacegroup": 161
},
{
"id": "mp-1199040",
"created_at": "2022-09-04T14:46:10.346693Z",
"structure_string": "K12 Bi8 N36 O108\n1.0\n13.705758 0.000000 0.000000\n-0.000000 13.705758 -0.000000\n-0.000000 0.000000 13.705758\nK Bi N O\n12 8 36 108\ndirect\n0.188116 0.061884 0.625000 K\n0.811884 0.561884 0.875000 K\n0.561884 0.875000 0.811884 K\n0.438116 0.375000 0.688116 K\n0.375000 0.688116 0.438116 K\n0.625000 0.188116 0.061884 K\n0.688116 0.438116 0.375000 K\n0.311884 0.938116 0.125000 K\n0.061884 0.625000 0.188116 K\n0.938116 0.125000 0.311884 K\n0.875000 0.811884 0.561884 K\n0.125000 0.311884 0.938116 K\n0.545665 0.045665 0.454335 Bi\n0.454335 0.545665 0.045665 Bi\n0.045665 0.454335 0.545665 Bi\n0.954335 0.954335 0.954335 Bi\n0.204335 0.704335 0.795665 Bi\n0.704335 0.795665 0.204335 Bi\n0.795665 0.204335 0.704335 Bi\n0.295665 0.295665 0.295665 Bi\n0.375000 0.516065 0.266065 N\n0.625000 0.016065 0.233935 N\n0.016065 0.233935 0.625000 N\n0.983935 0.733935 0.875000 N\n0.733935 0.875000 0.983935 N\n0.266065 0.375000 0.516065 N\n0.875000 0.983935 0.733935 N\n0.125000 0.483935 0.766065 N\n0.516065 0.266065 0.375000 N\n0.483935 0.766065 0.125000 N\n0.233935 0.625000 0.016065 N\n0.766065 0.125000 0.483935 N\n0.397252 0.914236 0.362554 N\n0.602748 0.414236 0.137446 N\n0.414236 0.137446 0.602748 N\n0.585764 0.637446 0.897252 N\n0.637446 0.897252 0.585764 N\n0.362554 0.397252 0.914236 N\n0.897252 0.585764 0.637446 N\n0.102748 0.085764 0.862554 N\n0.914236 0.362554 0.397252 N\n0.085764 0.862554 0.102748 N\n0.137446 0.602748 0.414236 N\n0.862554 0.102748 0.085764 N\n0.335764 0.852748 0.887446 N\n0.835764 0.647252 0.112554 N\n0.664236 0.352748 0.612554 N\n0.164236 0.147252 0.387446 N\n0.647252 0.112554 0.835764 N\n0.352748 0.612554 0.664236 N\n0.852748 0.887446 0.335764 N\n0.147252 0.387446 0.164236 N\n0.112554 0.835764 0.647252 N\n0.612554 0.664236 0.352748 N\n0.887446 0.335764 0.852748 N\n0.387446 0.164236 0.147252 N\n0.339554 0.496339 0.348165 O\n0.660446 0.996339 0.151835 O\n0.996339 0.151835 0.660446 O\n0.003661 0.651835 0.839554 O\n0.651835 0.839554 0.003661 O\n0.348165 0.339554 0.496339 O\n0.839554 0.003661 0.651835 O\n0.160446 0.503661 0.848165 O\n0.496339 0.348165 0.339554 O\n0.503661 0.848165 0.160446 O\n0.151835 0.660446 0.996339 O\n0.848165 0.160446 0.503661 O\n0.753661 0.910446 0.901835 O\n0.253661 0.589554 0.098165 O\n0.246339 0.410446 0.598165 O\n0.746339 0.089554 0.401835 O\n0.589554 0.098165 0.253661 O\n0.410446 0.598165 0.246339 O\n0.910446 0.901835 0.753661 O\n0.089554 0.401835 0.746339 O\n0.098165 0.253661 0.589554 O\n0.598165 0.246339 0.410446 O\n0.901835 0.753661 0.910446 O\n0.401835 0.746339 0.089554 O\n0.375000 0.449459 0.199459 O\n0.625000 0.949459 0.300541 O\n0.949459 0.300541 0.625000 O\n0.050541 0.800541 0.875000 O\n0.800541 0.875000 0.050541 O\n0.199459 0.375000 0.449459 O\n0.875000 0.050541 0.800541 O\n0.125000 0.550541 0.699459 O\n0.449459 0.199459 0.375000 O\n0.550541 0.699459 0.125000 O\n0.300541 0.625000 0.949459 O\n0.699459 0.125000 0.550541 O\n0.445297 0.891002 0.440022 O\n0.554703 0.391002 0.059978 O\n0.391002 0.059978 0.554703 O\n0.608998 0.559978 0.945297 O\n0.559978 0.945297 0.608998 O\n0.440022 0.445297 0.891002 O\n0.945297 0.608998 0.559978 O\n0.054703 0.108998 0.940022 O\n0.891002 0.440022 0.445297 O\n0.108998 0.940022 0.054703 O\n0.059978 0.554703 0.391002 O\n0.940022 0.054703 0.108998 O\n0.358998 0.804703 0.809978 O\n0.858998 0.695297 0.190022 O\n0.641002 0.304703 0.690022 O\n0.141002 0.195297 0.309978 O\n0.695297 0.190022 0.858998 O\n0.304703 0.690022 0.641002 O\n0.804703 0.809978 0.358998 O\n0.195297 0.309978 0.141002 O\n0.190022 0.858998 0.695297 O\n0.690022 0.641002 0.304703 O\n0.809978 0.358998 0.804703 O\n0.309978 0.141002 0.195297 O\n0.337633 0.856854 0.325550 O\n0.662367 0.356854 0.174450 O\n0.356854 0.174450 0.662367 O\n0.643146 0.674450 0.837633 O\n0.674450 0.837633 0.643146 O\n0.325550 0.337633 0.856854 O\n0.837633 0.643146 0.674450 O\n0.162367 0.143146 0.825550 O\n0.856854 0.325550 0.337633 O\n0.143146 0.825550 0.162367 O\n0.174450 0.662367 0.356854 O\n0.825550 0.162367 0.143146 O\n0.393146 0.912367 0.924450 O\n0.893146 0.587633 0.075550 O\n0.606854 0.412367 0.575550 O\n0.106854 0.087633 0.424450 O\n0.587633 0.075550 0.893146 O\n0.412367 0.575550 0.606854 O\n0.912367 0.924450 0.393146 O\n0.087633 0.424450 0.106854 O\n0.075550 0.893146 0.587633 O\n0.575550 0.606854 0.412367 O\n0.924450 0.393146 0.912367 O\n0.424450 0.106854 0.087633 O\n0.413974 0.998085 0.326058 O\n0.586026 0.498085 0.173942 O\n0.498085 0.173942 0.586026 O\n0.501915 0.673942 0.913974 O\n0.673942 0.913974 0.501915 O\n0.326058 0.413974 0.998085 O\n0.913974 0.501915 0.673942 O\n0.086026 0.001915 0.826058 O\n0.998085 0.326058 0.413974 O\n0.001915 0.826058 0.086026 O\n0.173942 0.586026 0.498085 O\n0.826058 0.086026 0.001915 O\n0.251915 0.836026 0.923942 O\n0.751915 0.663974 0.076058 O\n0.748085 0.336026 0.576058 O\n0.248085 0.163974 0.423942 O\n0.663974 0.076058 0.751915 O\n0.336026 0.576058 0.748085 O\n0.836026 0.923942 0.251915 O\n0.163974 0.423942 0.248085 O\n0.076058 0.751915 0.663974 O\n0.576058 0.748085 0.336026 O\n0.923942 0.251915 0.836026 O\n0.423942 0.248085 0.163974 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Bi",
"N",
"O"
],
"chemical_system": "Bi-K-N-O",
"density": 2.8205849194172368,
"density_atomic": 0.0636993015146886,
"volume": 2574.596519903484,
"volume_molar": 9.454013806746904,
"formula_full": "K12 Bi8 N36 O108",
"formula_reduced": "K3Bi2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1069.39037923,
"energy_per_atom": -6.520673044085366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -995.19437923,
"band_gap": 3.6628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.367000Z",
"spacegroup": 212
},
{
"id": "mp-560293",
"created_at": "2022-09-04T14:46:04.908436Z",
"structure_string": "Li1 La5 Ti8 O24\n1.0\n7.769100 0.000000 0.000000\n0.000000 7.821066 0.000000\n0.000000 0.000000 7.852382\nLi La Ti O\n1 5 8 24\ndirect\n0.000000 0.842975 0.000000 Li\n0.500000 0.021198 0.000000 La\n0.000000 0.503268 0.500000 La\n0.500000 0.494652 0.500000 La\n0.500000 0.012535 0.500000 La\n0.000000 0.994632 0.500000 La\n0.245098 0.256040 0.761505 Ti\n0.245098 0.256040 0.238495 Ti\n0.754902 0.256040 0.761505 Ti\n0.749701 0.746668 0.241397 Ti\n0.250299 0.746668 0.758603 Ti\n0.749701 0.746668 0.758603 Ti\n0.754902 0.256040 0.238495 Ti\n0.250299 0.746668 0.241397 Ti\n0.751553 0.502483 0.271151 O\n0.500000 0.242739 0.232796 O\n0.211406 0.751959 0.500000 O\n0.788594 0.751959 0.500000 O\n0.000000 0.759971 0.232767 O\n0.000000 0.249036 0.297749 O\n0.248447 0.502483 0.728849 O\n0.260448 0.002491 0.270773 O\n0.500000 0.751383 0.707713 O\n0.239124 0.228830 0.000000 O\n0.500000 0.751383 0.292287 O\n0.273639 0.779291 0.000000 O\n0.260448 0.002491 0.729227 O\n0.285889 0.256779 0.500000 O\n0.714111 0.256779 0.500000 O\n0.000000 0.249036 0.702251 O\n0.726361 0.779291 0.000000 O\n0.248447 0.502483 0.271151 O\n0.739552 0.002491 0.729227 O\n0.751553 0.502483 0.728849 O\n0.739552 0.002491 0.270773 O\n0.760876 0.228830 0.000000 O\n0.000000 0.759971 0.767233 O\n0.500000 0.242739 0.767204 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 5.110370879647822,
"density_atomic": 0.0796426157629192,
"volume": 477.13149092338597,
"volume_molar": 7.561455261498138,
"formula_full": "Li1 La5 Ti8 O24",
"formula_reduced": "LiLa5Ti8O24",
"formula_anonymous": "AB5C8D24",
"energy": -346.80143399,
"energy_per_atom": -9.126353526052633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.31343399,
"band_gap": 1.9695,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.502000Z",
"spacegroup": 25
},
{
"id": "mp-1339992",
"created_at": "2022-09-04T14:46:10.354747Z",
"structure_string": "Ta2 Zn4 W2 O12\n1.0\n5.538942 0.000000 0.000000\n0.000000 5.412086 0.000000\n0.000000 5.361201 7.884536\nTa Zn W O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.991495 0.250610 0.743915 Zn\n0.491495 0.749390 0.756085 Zn\n0.008505 0.749390 0.256085 Zn\n0.508505 0.250610 0.243915 Zn\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.327281 0.733737 0.573742 O\n0.827281 0.266263 0.926258 O\n0.672719 0.266263 0.426258 O\n0.172719 0.733737 0.073742 O\n0.187568 0.397778 0.440254 O\n0.687568 0.602222 0.059746 O\n0.812432 0.602222 0.559746 O\n0.312432 0.397778 0.940254 O\n0.461816 0.127169 0.739089 O\n0.961816 0.872831 0.760911 O\n0.038184 0.127169 0.239089 O\n0.538184 0.872831 0.260911 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"W",
"O"
],
"chemical_system": "O-Ta-W-Zn",
"density": 8.312684261648362,
"density_atomic": 0.08461792056376594,
"volume": 236.35655268706944,
"volume_molar": 7.116862149149442,
"formula_full": "Ta2 Zn4 W2 O12",
"formula_reduced": "TaZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -158.03624993,
"energy_per_atom": -7.9018124965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.91624993,
"band_gap": 0.8769999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9993836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.656000Z",
"spacegroup": 14
},
{
"id": "mp-1032201",
"created_at": "2022-09-04T14:46:09.906585Z",
"structure_string": "Mg6 Cu1 Bi1 O8\n1.0\n8.964015 -0.000000 0.000000\n0.000000 4.452671 0.000000\n-0.000000 0.000000 4.452671\nMg Cu Bi O\n6 1 1 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265268 -0.000000 0.500000 Mg\n0.734732 0.000000 0.500000 Mg\n0.265268 0.500000 -0.000000 Mg\n0.734732 0.500000 0.000000 Mg\n0.000000 -0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Bi\n0.270768 -0.000000 0.000000 O\n0.729232 0.000000 -0.000000 O\n0.268883 0.500000 0.500000 O\n0.731117 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 5.1047858524120535,
"density_atomic": 0.09002770805761173,
"volume": 177.7230626571218,
"volume_molar": 6.689208122621795,
"formula_full": "Mg6 Cu1 Bi1 O8",
"formula_reduced": "Mg6CuBiO8",
"formula_anonymous": "ABC6D8",
"energy": -95.59012885,
"energy_per_atom": -5.974383053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.09412885,
"band_gap": 5.9919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.999000Z",
"spacegroup": 123
},
{
"id": "mp-570505",
"created_at": "2022-09-04T14:46:08.928416Z",
"structure_string": "Ca12 Al8 N16\n1.0\n5.830423 0.000000 0.000000\n0.000000 9.587212 0.000000\n0.000000 3.531179 8.927920\nCa Al N\n12 8 16\ndirect\n0.652053 0.671292 0.464446 Ca\n0.406206 0.685117 0.949140 Ca\n0.152053 0.828708 0.535554 Ca\n0.593794 0.314883 0.050860 Ca\n0.347947 0.328708 0.535554 Ca\n0.906206 0.814883 0.050860 Ca\n0.620307 0.099902 0.817822 Ca\n0.120307 0.400098 0.182178 Ca\n0.093794 0.185117 0.949140 Ca\n0.379693 0.900098 0.182178 Ca\n0.879693 0.599902 0.817822 Ca\n0.847947 0.171292 0.464446 Ca\n0.142285 0.011592 0.741782 Al\n0.110747 0.608486 0.380657 Al\n0.857715 0.988408 0.258218 Al\n0.610747 0.891514 0.619343 Al\n0.642285 0.488408 0.258218 Al\n0.889253 0.391514 0.619343 Al\n0.357715 0.511592 0.741782 Al\n0.389253 0.108486 0.380657 Al\n0.738493 0.062883 0.061256 N\n0.897329 0.448414 0.398733 N\n0.489163 0.702133 0.699541 N\n0.397329 0.051586 0.601267 N\n0.602671 0.948414 0.398733 N\n0.510837 0.297867 0.300459 N\n0.901157 0.894077 0.704308 N\n0.261507 0.937117 0.938744 N\n0.010837 0.202133 0.699541 N\n0.238493 0.437117 0.938744 N\n0.761507 0.562883 0.061256 N\n0.102671 0.551586 0.601267 N\n0.098843 0.105923 0.295692 N\n0.401157 0.605923 0.295692 N\n0.598843 0.394077 0.704308 N\n0.989163 0.797867 0.300459 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Al",
"N"
],
"chemical_system": "Al-Ca-N",
"density": 3.064197593945078,
"density_atomic": 0.07213728876515854,
"volume": 499.0484202587272,
"volume_molar": 8.348166202371363,
"formula_full": "Ca12 Al8 N16",
"formula_reduced": "Ca3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy": -233.87830818,
"energy_per_atom": -6.496619671666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.10230818,
"band_gap": 2.2854,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.177000Z",
"spacegroup": 14
},
{
"id": "mp-8224",
"created_at": "2022-09-04T14:46:09.298408Z",
"structure_string": "Ca1 Sn1 F6\n1.0\n0.000000 4.267119 4.267119\n4.267119 0.000000 4.267119\n4.267119 4.267119 0.000000\nCa Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.734184 0.734184 0.265816 F\n0.734184 0.265816 0.734184 F\n0.265816 0.265816 0.734184 F\n0.265816 0.734184 0.734184 F\n0.734184 0.265816 0.265816 F\n0.265816 0.734184 0.265816 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"F"
],
"chemical_system": "Ca-F-Sn",
"density": 2.914907962518643,
"density_atomic": 0.05148203764881515,
"volume": 155.3940046928993,
"volume_molar": 11.697557119009254,
"formula_full": "Ca1 Sn1 F6",
"formula_reduced": "CaSnF6",
"formula_anonymous": "ABC6",
"energy": -44.71062965,
"energy_per_atom": -5.58882870625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.93862965,
"band_gap": 5.3881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.280000Z",
"spacegroup": 225
},
{
"id": "mp-1112112",
"created_at": "2022-09-04T14:46:09.479868Z",
"structure_string": "Cs2 Tl1 As1 Br6\n1.0\n0.000000 5.828023 5.828023\n5.828023 0.000000 5.828023\n5.828023 5.828023 0.000000\nCs Tl As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.770234 0.229766 0.229766 Br\n0.229766 0.229766 0.770234 Br\n0.229766 0.770234 0.770234 Br\n0.229766 0.770234 0.229766 Br\n0.770234 0.229766 0.770234 Br\n0.770234 0.770234 0.229766 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"As",
"Br"
],
"chemical_system": "As-Br-Cs-Tl",
"density": 4.297186140169187,
"density_atomic": 0.02525842307051508,
"volume": 395.9075343730901,
"volume_molar": 23.842108999392863,
"formula_full": "Cs2 Tl1 As1 Br6",
"formula_reduced": "Cs2TlAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.89725431,
"energy_per_atom": -3.289725431,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.69325431,
"band_gap": 1.305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.041000Z",
"spacegroup": 225
},
{
"id": "mp-1197944",
"created_at": "2022-09-04T14:46:05.280298Z",
"structure_string": "K8 Ce4 S12 O52\n1.0\n3.636393 10.599664 0.000000\n-3.636393 10.599664 0.000000\n0.000000 9.910725 15.397029\nK Ce S O\n8 4 12 52\ndirect\n0.438226 0.841380 0.709089 K\n0.158620 0.561774 0.290911 K\n0.595472 0.969274 0.838084 K\n0.030726 0.404528 0.161916 K\n0.990745 0.009255 0.000000 K\n0.373611 0.626389 0.500000 K\n0.059167 0.488792 0.729234 K\n0.511208 0.940833 0.270766 K\n0.433854 0.401717 0.914623 Ce\n0.598283 0.566146 0.085377 Ce\n0.916105 0.326205 0.579615 Ce\n0.673795 0.083895 0.420385 Ce\n0.441323 0.470572 0.723742 S\n0.529428 0.558677 0.276258 S\n0.915030 0.224015 0.772894 S\n0.775985 0.084970 0.227106 S\n0.572397 0.632141 0.904263 S\n0.367859 0.427603 0.095737 S\n0.054175 0.425751 0.945013 S\n0.574249 0.945825 0.054987 S\n0.640741 0.038901 0.612688 S\n0.961099 0.359259 0.387312 S\n0.481094 0.868809 0.500565 S\n0.131191 0.518906 0.499435 S\n0.393184 0.598537 0.763307 O\n0.401463 0.606816 0.236693 O\n0.287625 0.580456 0.682069 O\n0.419544 0.712375 0.317931 O\n0.467220 0.313125 0.801060 O\n0.686875 0.532780 0.198940 O\n0.635798 0.376149 0.660455 O\n0.623851 0.364202 0.339545 O\n0.808525 0.424233 0.713090 O\n0.575767 0.191475 0.286910 O\n0.054824 0.159980 0.807305 O\n0.840020 0.945176 0.192695 O\n0.021140 0.088201 0.717144 O\n0.911799 0.978860 0.282856 O\n0.766763 0.226647 0.847218 O\n0.773353 0.233237 0.152782 O\n0.457564 0.619302 0.895492 O\n0.380698 0.542436 0.104508 O\n0.724296 0.443903 0.959318 O\n0.556097 0.275704 0.040682 O\n0.436374 0.790375 0.954472 O\n0.209625 0.563626 0.045528 O\n0.662039 0.679596 0.818161 O\n0.320404 0.337961 0.181839 O\n0.202668 0.235548 0.920759 O\n0.764452 0.797332 0.079241 O\n0.921715 0.429175 0.031553 O\n0.570825 0.078285 0.968447 O\n0.159963 0.445351 0.961117 O\n0.554649 0.840037 0.038883 O\n0.936700 0.596666 0.879392 O\n0.403334 0.063300 0.120608 O\n0.661004 0.928395 0.575484 O\n0.071605 0.338996 0.424516 O\n0.644269 0.179753 0.529438 O\n0.820247 0.355731 0.470562 O\n0.446557 0.157144 0.671237 O\n0.842856 0.553443 0.328763 O\n0.803923 0.907980 0.654045 O\n0.092020 0.196077 0.345955 O\n0.563837 0.954215 0.445870 O\n0.045785 0.436163 0.554130 O\n0.293747 0.003706 0.561392 O\n0.996294 0.706253 0.438608 O\n0.629610 0.674581 0.555061 O\n0.325419 0.370390 0.444939 O\n0.447054 0.841542 0.446446 O\n0.158458 0.552946 0.553554 O\n0.022664 0.049447 0.569583 O\n0.950553 0.977336 0.430417 O\n0.119125 0.716523 0.897435 O\n0.283477 0.880875 0.102565 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ce",
"S",
"O"
],
"chemical_system": "Ce-K-O-S",
"density": 2.923919301020208,
"density_atomic": 0.06403003762804908,
"volume": 1186.9429226558402,
"volume_molar": 9.405180729367453,
"formula_full": "K8 Ce4 S12 O52",
"formula_reduced": "K2CeS3O13",
"formula_anonymous": "AB2C3D13",
"energy": -504.87422667,
"energy_per_atom": -6.643081929868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.15022667,
"band_gap": 0.3944999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0104929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.637000Z",
"spacegroup": 5
},
{
"id": "mp-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 H\n0.478323 0.974158 0.249478 H\n0.182215 0.449643 0.493343 H\n0.817785 0.949643 0.006657 H\n0.817785 0.550357 0.506657 H\n0.182215 0.050357 0.993343 H\n0.174393 0.501504 0.369733 H\n0.825607 0.001504 0.130267 H\n0.825607 0.498496 0.630267 H\n0.174393 0.998496 0.869733 H\n0.312568 0.456339 0.452233 H\n0.687432 0.956339 0.047767 H\n0.687432 0.543661 0.547767 H\n0.312568 0.043661 0.952233 H\n0.167565 0.659770 0.589035 H\n0.832435 0.159770 0.910965 H\n0.832435 0.340230 0.410965 H\n0.167565 0.840230 0.089035 H\n0.096232 0.623394 0.439884 H\n0.903768 0.123394 0.060116 H\n0.903768 0.376606 0.560116 H\n0.096232 0.876606 0.939884 H\n0.082676 0.583424 0.567717 H\n0.917324 0.083424 0.932283 H\n0.917324 0.416576 0.432283 H\n0.082676 0.916576 0.067717 H\n0.409645 0.667526 0.054368 H\n0.590355 0.167526 0.445632 H\n0.590355 0.332474 0.945632 H\n0.409645 0.832474 0.554368 H\n0.408811 0.576316 0.049451 H\n0.591189 0.076316 0.450549 H\n0.591189 0.423684 0.950549 H\n0.408811 0.923684 0.549451 H\n0.118980 0.692060 0.771855 H\n0.881020 0.192060 0.728145 H\n0.881020 0.307940 0.228145 H\n0.118980 0.807940 0.271855 H\n0.014043 0.696276 0.845372 H\n0.985957 0.196276 0.654628 H\n0.985957 0.303724 0.154628 H\n0.014043 0.803724 0.345372 H\n0.154157 0.743824 0.903930 H\n0.845843 0.243824 0.596070 H\n0.845843 0.256176 0.096070 H\n0.154157 0.756176 0.403930 H\n0.202217 0.676088 0.160790 H\n0.797783 0.176088 0.339210 H\n0.797783 0.323912 0.839210 H\n0.202217 0.823912 0.660790 H\n0.060506 0.632194 0.080938 H\n0.939494 0.132194 0.419062 H\n0.939494 0.367806 0.919062 H\n0.060506 0.867806 0.580938 H\n0.197098 0.586401 0.169307 H\n0.802902 0.086401 0.330693 H\n0.802902 0.413599 0.830693 H\n0.197098 0.913599 0.669307 H\n0.160596 0.497354 0.948182 H\n0.839404 0.997354 0.551818 H\n0.839404 0.502646 0.051818 H\n0.160596 0.002646 0.448182 H\n0.019463 0.541732 0.868398 H\n0.980537 0.041732 0.631602 H\n0.980537 0.458268 0.131602 H\n0.019463 0.958268 0.368398 H\n0.128966 0.532592 0.800830 H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 H\n0.526408 0.419886 0.489576 H\n0.473592 0.919886 0.010424 H\n0.901043 0.751467 0.023057 H\n0.098957 0.251467 0.476943 H\n0.098957 0.248533 0.976943 H\n0.901043 0.748533 0.523057 H\n0.807120 0.794228 0.887500 H\n0.192880 0.294228 0.612500 H\n0.192880 0.205772 0.112500 H\n0.807120 0.705772 0.387500 H\n0.787914 0.808303 0.028020 H\n0.212086 0.308303 0.471980 H\n0.212086 0.191697 0.971980 H\n0.787914 0.691697 0.528020 H\n0.681725 0.609746 0.087484 H\n0.318275 0.109746 0.412516 H\n0.318275 0.390254 0.912516 H\n0.681725 0.890254 0.587484 H\n0.698387 0.694109 0.146725 H\n0.301613 0.194109 0.353275 H\n0.301613 0.305891 0.853275 H\n0.698387 0.805891 0.646725 H\n0.830426 0.649816 0.147466 H\n0.169574 0.149816 0.352534 H\n0.169574 0.350184 0.852534 H\n0.830426 0.850184 0.647466 H\n0.384169 0.544504 0.732982 C\n0.615831 0.044504 0.767018 C\n0.615831 0.455496 0.267018 C\n0.384169 0.955496 0.232982 C\n0.392104 0.610742 0.502109 C\n0.607896 0.110742 0.997891 C\n0.607896 0.389258 0.497891 C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.50666074,
"band_gap": 2.7228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3273025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-20740",
"created_at": "2022-09-04T14:46:09.930185Z",
"structure_string": "Tl8 Te6 Pb2\n1.0\n-4.498212 4.498212 6.745637\n4.498212 -4.498212 6.745637\n4.498212 4.498212 -6.745637\nTl Te Pb\n8 6 2\ndirect\n0.010771 0.510771 0.206386 Tl\n0.695614 0.195614 0.206386 Tl\n0.304386 0.804386 0.793614 Tl\n0.804386 0.010771 0.500000 Tl\n0.510771 0.304386 0.500000 Tl\n0.195614 0.989229 0.500000 Tl\n0.489229 0.695614 0.500000 Tl\n0.989229 0.489229 0.793614 Tl\n0.164315 0.335685 0.500000 Te\n0.664315 0.164315 0.828631 Te\n0.750000 0.750000 0.000000 Te\n0.250000 0.250000 0.000000 Te\n0.335685 0.835685 0.171369 Te\n0.835685 0.664315 0.500000 Te\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Te",
"Pb"
],
"chemical_system": "Pb-Te-Tl",
"density": 8.561994464203837,
"density_atomic": 0.0293060431498709,
"volume": 545.9624800992789,
"volume_molar": 20.549143155228474,
"formula_full": "Tl8 Te6 Pb2",
"formula_reduced": "Tl4Te3Pb",
"formula_anonymous": "AB3C4",
"energy": -53.00227979,
"energy_per_atom": -3.312642486875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.47027979,
"band_gap": 0.1036999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.372000Z",
"spacegroup": 140
},
{
"id": "mp-9820",
"created_at": "2022-09-04T14:46:05.002275Z",
"structure_string": "Cs1 As1 F6\n1.0\n3.554673 -3.975696 0.000000\n3.554673 3.975696 0.000000\n-0.891914 0.000000 5.257980\nCs As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 As\n0.264779 0.195094 0.921125 F\n0.921125 0.264779 0.195094 F\n0.804906 0.078875 0.735221 F\n0.078875 0.735221 0.804906 F\n0.735221 0.804906 0.078875 F\n0.195094 0.921125 0.264779 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"As",
"F"
],
"chemical_system": "As-Cs-F",
"density": 3.595811900625062,
"density_atomic": 0.05383047811671298,
"volume": 148.61469338345344,
"volume_molar": 11.187232531992466,
"formula_full": "Cs1 As1 F6",
"formula_reduced": "CsAsF6",
"formula_anonymous": "ABC6",
"energy": -39.19094361,
"energy_per_atom": -4.89886795125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.41894361,
"band_gap": 5.2216,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.772000Z",
"spacegroup": 148
}
]
}