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=11488",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11486",
"results": [
{
"id": "mp-30201",
"created_at": "2022-09-04T14:42:18.012458Z",
"structure_string": "Ba16 Co14 O42\n1.0\n0.000000 8.814649 10.073265\n5.828127 0.000000 10.073265\n5.828127 8.814649 0.000000\nBa Co O\n16 14 42\ndirect\n0.298042 0.032217 0.469251 Ba\n0.032217 0.298042 0.200490 Ba\n0.049510 0.780749 0.217783 Ba\n0.780749 0.049510 0.951958 Ba\n0.783215 0.550676 0.961900 Ba\n0.550676 0.783215 0.704210 Ba\n0.545790 0.288100 0.699324 Ba\n0.288100 0.545790 0.466785 Ba\n0.603883 0.076205 0.388490 Ba\n0.076205 0.603883 0.931423 Ba\n0.318577 0.861510 0.173795 Ba\n0.861510 0.318577 0.646117 Ba\n0.582745 0.582745 0.417255 Ba\n0.832745 0.832745 0.667255 Ba\n0.071120 0.071120 0.928880 Ba\n0.321120 0.321120 0.178880 Ba\n0.819289 0.679719 0.319334 Co\n0.679719 0.819289 0.181658 Co\n0.068342 0.930666 0.570281 Co\n0.930666 0.068342 0.430711 Co\n0.959579 0.541260 0.457830 Co\n0.541260 0.959579 0.041331 Co\n0.208669 0.792170 0.708740 Co\n0.792170 0.208669 0.290421 Co\n0.099933 0.400920 0.601364 Co\n0.400920 0.099933 0.897783 Co\n0.352217 0.648636 0.849080 Co\n0.648636 0.352217 0.150067 Co\n0.249239 0.249239 0.750761 Co\n0.499239 0.499239 0.000761 Co\n0.064602 0.006974 0.710424 O\n0.006974 0.064602 0.217999 O\n0.032001 0.539576 0.243026 O\n0.539576 0.032001 0.185398 O\n0.278578 0.793507 0.491885 O\n0.793507 0.278578 0.436030 O\n0.813970 0.758115 0.456493 O\n0.758115 0.813970 0.971422 O\n0.508651 0.564216 0.157695 O\n0.564216 0.508651 0.769438 O\n0.480562 0.092305 0.685784 O\n0.092305 0.480562 0.741349 O\n0.728233 0.344227 0.939177 O\n0.344227 0.728233 0.988363 O\n0.261637 0.310823 0.905773 O\n0.310823 0.261637 0.521767 O\n0.540040 0.815219 0.187165 O\n0.550053 0.097272 0.899579 O\n0.815219 0.540040 0.457576 O\n0.062835 0.792424 0.709960 O\n0.093094 0.261988 0.738732 O\n0.261988 0.093094 0.906186 O\n0.343814 0.511268 0.988012 O\n0.511268 0.343814 0.156906 O\n0.824462 0.601668 0.179498 O\n0.601668 0.824462 0.394373 O\n0.855627 0.070502 0.648332 O\n0.070502 0.855627 0.425538 O\n0.796903 0.350421 0.152728 O\n0.350421 0.796903 0.699947 O\n0.072420 0.072420 0.427580 O\n0.822420 0.822420 0.177580 O\n0.101973 0.326127 0.456515 O\n0.326127 0.101973 0.115385 O\n0.134615 0.793485 0.923873 O\n0.793485 0.134615 0.148027 O\n0.879842 0.548914 0.670275 O\n0.548914 0.879842 0.900969 O\n0.349031 0.579725 0.701086 O\n0.579725 0.349031 0.370158 O\n0.097272 0.550053 0.453097 O\n0.792424 0.062835 0.434781 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.927118709307829,
"density_atomic": 0.06956618884571204,
"volume": 1034.9855467817247,
"volume_molar": 8.656706454562656,
"formula_full": "Ba16 Co14 O42",
"formula_reduced": "Ba8(CoO3)7",
"formula_anonymous": "A7B8C21",
"energy": -488.83400883,
"energy_per_atom": -6.78936123375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.04800883,
"band_gap": 0.1522000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9974193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.288000Z",
"spacegroup": 43
},
{
"id": "mp-542550",
"created_at": "2022-09-04T14:42:17.576410Z",
"structure_string": "Cs8 Si8 Se20\n1.0\n8.452941 8.412336 0.000000\n-8.452941 8.412336 0.000000\n0.000000 2.106834 9.684335\nCs Si Se\n8 8 20\ndirect\n0.712590 0.976897 0.370334 Cs\n0.023103 0.287410 0.129666 Cs\n0.287410 0.023103 0.629666 Cs\n0.976897 0.712590 0.870334 Cs\n0.549263 0.709076 0.877626 Cs\n0.290924 0.450737 0.622374 Cs\n0.450737 0.290924 0.122374 Cs\n0.709076 0.549263 0.377626 Cs\n0.358131 0.768031 0.383854 Si\n0.231969 0.641869 0.116146 Si\n0.641869 0.231969 0.616146 Si\n0.768031 0.358131 0.883854 Si\n0.766274 0.040377 0.886077 Si\n0.959623 0.233726 0.613923 Si\n0.233726 0.959623 0.113923 Si\n0.040377 0.766274 0.386077 Si\n0.745902 0.876345 0.022872 Se\n0.123655 0.254098 0.477128 Se\n0.254098 0.123655 0.977128 Se\n0.876345 0.745902 0.522872 Se\n0.489567 0.747368 0.520050 Se\n0.252632 0.510433 0.979950 Se\n0.510433 0.252632 0.479950 Se\n0.747368 0.489567 0.020050 Se\n0.620351 0.055643 0.751896 Se\n0.944357 0.379649 0.748104 Se\n0.379649 0.944357 0.248104 Se\n0.055643 0.620351 0.251896 Se\n0.746470 0.182899 0.025765 Se\n0.817101 0.253530 0.474235 Se\n0.253530 0.817101 0.974235 Se\n0.182899 0.746470 0.525765 Se\n0.943236 0.056764 0.750000 Se\n0.056764 0.943236 0.250000 Se\n0.377766 0.622234 0.250000 Se\n0.622234 0.377766 0.750000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Si",
"Se"
],
"chemical_system": "Cs-Se-Si",
"density": 3.4567810542483755,
"density_atomic": 0.026138355033539857,
"volume": 1377.2863653357686,
"volume_molar": 23.03947877466884,
"formula_full": "Cs8 Si8 Se20",
"formula_reduced": "Cs2Si2Se5",
"formula_anonymous": "A2B2C5",
"energy": -160.88928561,
"energy_per_atom": -4.4691468225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.44928561,
"band_gap": 2.4621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.345000Z",
"spacegroup": 15
},
{
"id": "mp-1214945",
"created_at": "2022-09-04T14:42:17.588090Z",
"structure_string": "Ba4 In8 Sb16\n1.0\n4.587183 0.000000 0.000000\n0.000000 10.440829 0.000000\n0.000000 0.000000 19.871820\nBa In Sb\n4 8 16\ndirect\n0.250000 0.752498 0.544935 Ba\n0.750000 0.247502 0.455065 Ba\n0.750000 0.747502 0.044935 Ba\n0.250000 0.252498 0.955065 Ba\n0.250000 0.649510 0.864238 In\n0.750000 0.350490 0.135762 In\n0.750000 0.850490 0.364238 In\n0.250000 0.149510 0.635762 In\n0.250000 0.622804 0.229754 In\n0.750000 0.377196 0.770246 In\n0.750000 0.877196 0.729754 In\n0.250000 0.122804 0.270246 In\n0.250000 0.500743 0.098071 Sb\n0.750000 0.499257 0.901929 Sb\n0.750000 0.999257 0.598071 Sb\n0.250000 0.000743 0.401929 Sb\n0.250000 0.898043 0.929280 Sb\n0.750000 0.101957 0.070720 Sb\n0.750000 0.601957 0.429280 Sb\n0.250000 0.398043 0.570720 Sb\n0.250000 0.977856 0.142299 Sb\n0.750000 0.022144 0.857701 Sb\n0.750000 0.522144 0.642299 Sb\n0.250000 0.477856 0.357701 Sb\n0.250000 0.705725 0.724972 Sb\n0.750000 0.294275 0.275028 Sb\n0.750000 0.794275 0.224972 Sb\n0.250000 0.205725 0.775028 Sb\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"In",
"Sb"
],
"chemical_system": "Ba-In-Sb",
"density": 5.9600484664788205,
"density_atomic": 0.02941977436820812,
"volume": 951.7408138336244,
"volume_molar": 20.469704099796573,
"formula_full": "Ba4 In8 Sb16",
"formula_reduced": "Ba(InSb2)2",
"formula_anonymous": "AB2C4",
"energy": -108.75851327,
"energy_per_atom": -3.884232616785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.68651327,
"band_gap": 0.2531999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.287000Z",
"spacegroup": 62
},
{
"id": "mp-753154",
"created_at": "2022-09-04T14:42:17.590930Z",
"structure_string": "Li2 Fe6 O12\n1.0\n-0.000643 5.147439 -0.000514\n-4.449886 -2.573187 -0.003607\n-1.477233 2.571880 10.132179\nLi Fe O\n2 6 12\ndirect\n0.498958 0.578060 0.246744 Li\n0.832276 0.078239 0.746246 Li\n0.004391 0.833736 0.493333 Fe\n0.006326 0.668677 0.993388 Fe\n0.330355 0.500158 0.509205 Fe\n0.337463 0.334442 0.991976 Fe\n0.669256 0.168623 0.493512 Fe\n0.660420 0.999527 0.009753 Fe\n0.909130 0.956591 0.102008 O\n0.597275 0.797117 0.600181 O\n0.399562 0.838307 0.400110 O\n0.734478 0.730897 0.897923 O\n0.287415 0.646653 0.102067 O\n0.946592 0.456872 0.602186 O\n0.705249 0.532771 0.399646 O\n0.039456 0.339393 0.900272 O\n0.600478 0.298155 0.099666 O\n0.256214 0.147450 0.602154 O\n0.099882 0.232205 0.397427 O\n0.426141 0.032786 0.899699 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.8695615827598893,
"density_atomic": 0.08615682982412061,
"volume": 232.1348178760492,
"volume_molar": 6.989742742732662,
"formula_full": "Li2 Fe6 O12",
"formula_reduced": "Li(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -144.17033786,
"energy_per_atom": -7.208516893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.39033786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0018987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.057000Z",
"spacegroup": 9
},
{
"id": "mp-1042",
"created_at": "2022-09-04T14:42:17.590444Z",
"structure_string": "Hf4 Si4\n1.0\n3.784728 0.000000 0.000000\n0.000000 5.252629 0.000000\n0.000000 0.000000 6.913315\nHf Si\n4 4\ndirect\n0.250000 0.374478 0.675127 Hf\n0.750000 0.625522 0.324873 Hf\n0.750000 0.874478 0.824873 Hf\n0.250000 0.125522 0.175127 Hf\n0.250000 0.859804 0.543945 Si\n0.750000 0.140196 0.456055 Si\n0.750000 0.359804 0.956055 Si\n0.250000 0.640196 0.043945 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Si"
],
"chemical_system": "Hf-Si",
"density": 9.983668576273503,
"density_atomic": 0.05820928182508098,
"volume": 137.43512630923738,
"volume_molar": 10.345670950032584,
"formula_full": "Hf4 Si4",
"formula_reduced": "HfSi",
"formula_anonymous": "AB",
"energy": -67.79026864,
"energy_per_atom": -8.47378358,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.07426864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.155000Z",
"spacegroup": 62
},
{
"id": "mp-1113917",
"created_at": "2022-09-04T14:42:17.623439Z",
"structure_string": "Rb3 Y1 F6\n1.0\n0.000000 4.864368 4.864368\n4.864368 0.000000 4.864368\n4.864368 4.864368 0.000000\nRb Y F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.775174 0.224826 0.224826 F\n0.224826 0.224826 0.775174 F\n0.224826 0.775174 0.775174 F\n0.224826 0.775174 0.224826 F\n0.775174 0.224826 0.775174 F\n0.775174 0.775174 0.224826 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Y",
"F"
],
"chemical_system": "F-Rb-Y",
"density": 3.313110843918329,
"density_atomic": 0.04344009194956668,
"volume": 230.20209099948164,
"volume_molar": 13.863093952452076,
"formula_full": "Rb3 Y1 F6",
"formula_reduced": "Rb3YF6",
"formula_anonymous": "AB3C6",
"energy": -56.11754913,
"energy_per_atom": -5.611754913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.34554913,
"band_gap": 5.8525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.703000Z",
"spacegroup": 225
},
{
"id": "mp-1207249",
"created_at": "2022-09-04T14:42:17.630032Z",
"structure_string": "Sm3 Tl1 Te6\n1.0\n-5.539504 -9.594702 0.000000\n-7.047430 10.465304 0.000000\n0.000000 0.000000 -62.153780\nSm Tl Te\n3 1 6\ndirect\n-0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n-0.000000 0.500000 0.000000 Sm\n-0.000000 0.000000 0.000000 Tl\n-0.000000 0.000000 0.769003 Te\n-0.000000 0.000000 0.230997 Te\n0.728287 0.728240 0.000000 Te\n0.271713 0.271760 0.000000 Te\n0.000048 0.271760 -0.000000 Te\n-0.000048 0.728240 -0.000000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"Te"
],
"chemical_system": "Sm-Te-Tl",
"density": 0.3022998242164943,
"density_atomic": 0.00128107741138914,
"volume": 7805.929533295315,
"volume_molar": 470.08406412145496,
"formula_full": "Sm3 Tl1 Te6",
"formula_reduced": "Sm3TlTe6",
"formula_anonymous": "AB3C6",
"energy": -26.88448616,
"energy_per_atom": -2.688448616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.35248616,
"band_gap": 0.0276,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7029313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.097000Z",
"spacegroup": 65
},
{
"id": "mp-556548",
"created_at": "2022-09-04T14:42:17.665603Z",
"structure_string": "Bi4 B12 O24\n1.0\n6.807023 0.000000 0.000000\n0.000000 4.467029 0.000000\n0.000000 1.328858 14.051083\nBi B O\n4 12 24\ndirect\n0.798803 0.220040 0.431296 Bi\n0.201197 0.779960 0.568704 Bi\n0.298803 0.779960 0.068704 Bi\n0.701197 0.220040 0.931296 Bi\n0.186993 0.170431 0.252450 B\n0.813007 0.829569 0.747550 B\n0.916468 0.120333 0.140293 B\n0.313007 0.170431 0.752450 B\n0.243531 0.343661 0.911777 B\n0.686993 0.829569 0.247550 B\n0.083532 0.879667 0.859707 B\n0.416468 0.879667 0.359707 B\n0.583532 0.120333 0.640293 B\n0.756469 0.656339 0.088223 B\n0.743531 0.656339 0.588223 B\n0.256469 0.343661 0.411777 B\n0.191523 0.658545 0.926027 O\n0.567164 0.842414 0.593153 O\n0.383526 0.229220 0.659402 O\n0.432836 0.157586 0.406847 O\n0.864828 0.657649 0.676028 O\n0.808477 0.341455 0.073973 O\n0.182844 0.937924 0.766716 O\n0.628016 0.761548 0.005636 O\n0.932836 0.842414 0.093153 O\n0.364828 0.342351 0.823972 O\n0.691523 0.341455 0.573973 O\n0.883526 0.770780 0.840598 O\n0.135172 0.342351 0.323972 O\n0.635172 0.657649 0.176028 O\n0.682844 0.062076 0.733284 O\n0.128016 0.238452 0.494364 O\n0.371984 0.238452 0.994364 O\n0.871984 0.761548 0.505636 O\n0.116474 0.229220 0.159402 O\n0.067164 0.157586 0.906847 O\n0.317156 0.937924 0.266716 O\n0.817156 0.062076 0.233284 O\n0.308477 0.658545 0.426027 O\n0.616474 0.770780 0.340598 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 5.245428747895653,
"density_atomic": 0.0936211997318826,
"volume": 427.253657446755,
"volume_molar": 6.432454163422953,
"formula_full": "Bi4 B12 O24",
"formula_reduced": "Bi(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -317.54430908,
"energy_per_atom": -7.938607727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.05630908,
"band_gap": 3.924,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.632000Z",
"spacegroup": 14
},
{
"id": "mp-1033542",
"created_at": "2022-09-04T14:42:17.688373Z",
"structure_string": "Ba1 Sr1 Mg6 O8\n1.0\n9.479333 -0.000000 0.000000\n-0.000000 4.743506 0.000000\n0.000000 0.000000 4.743506\nBa Sr Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239353 -0.000000 0.500000 Mg\n0.760647 0.000000 0.500000 Mg\n0.239353 0.500000 -0.000000 Mg\n0.760647 0.500000 0.000000 Mg\n0.240194 -0.000000 0.000000 O\n0.759806 0.000000 -0.000000 O\n0.241549 0.500000 0.500000 O\n0.758451 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": [
"Ba",
"Sr",
"Mg",
"O"
],
"chemical_system": "Ba-Mg-O-Sr",
"density": 3.883064892036636,
"density_atomic": 0.07501416756792768,
"volume": 213.29304208450355,
"volume_molar": 8.028004516009277,
"formula_full": "Ba1 Sr1 Mg6 O8",
"formula_reduced": "BaSrMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -93.00596843,
"energy_per_atom": -5.812873026875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.50996843,
"band_gap": 0.7862999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.208000Z",
"spacegroup": 123
},
{
"id": "mp-1201603",
"created_at": "2022-09-04T14:42:17.591052Z",
"structure_string": "Pb4 Se8 O24\n1.0\n5.483924 0.000000 0.000000\n0.000000 6.449907 0.000000\n0.000000 0.000000 15.081530\nPb Se O\n4 8 24\ndirect\n0.750000 0.193511 0.500000 Pb\n0.250000 0.306489 0.000000 Pb\n0.250000 0.806489 0.500000 Pb\n0.750000 0.693511 0.000000 Pb\n0.250694 0.272353 0.655227 Se\n0.750694 0.227647 0.844773 Se\n0.749306 0.227647 0.155227 Se\n0.249306 0.272353 0.344773 Se\n0.749306 0.727647 0.344773 Se\n0.249306 0.772353 0.155227 Se\n0.250694 0.772353 0.844773 Se\n0.750694 0.727647 0.655227 Se\n0.091860 0.097840 0.577926 O\n0.591860 0.402160 0.922074 O\n0.908140 0.402160 0.077926 O\n0.408140 0.097840 0.422074 O\n0.908140 0.902160 0.422074 O\n0.408140 0.597840 0.077926 O\n0.091860 0.597840 0.922074 O\n0.591860 0.902160 0.577926 O\n0.487769 0.370042 0.584339 O\n0.987769 0.129958 0.915661 O\n0.512231 0.129958 0.084339 O\n0.012231 0.370042 0.415661 O\n0.512231 0.629958 0.415661 O\n0.012231 0.870042 0.084339 O\n0.487769 0.870042 0.915661 O\n0.987769 0.629958 0.584339 O\n0.374519 0.111072 0.726585 O\n0.874519 0.388928 0.773415 O\n0.625481 0.388928 0.226585 O\n0.125481 0.111072 0.273415 O\n0.625481 0.888928 0.273415 O\n0.125481 0.611072 0.226585 O\n0.374519 0.611072 0.773415 O\n0.874519 0.888928 0.726585 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 5.741552957722042,
"density_atomic": 0.06748577169216019,
"volume": 533.4457782333119,
"volume_molar": 8.923571012079858,
"formula_full": "Pb4 Se8 O24",
"formula_reduced": "Pb(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -203.4583853,
"energy_per_atom": -5.651621813888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.9703853,
"band_gap": 0.8921999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.100000Z",
"spacegroup": 60
},
{
"id": "mp-1016837",
"created_at": "2022-09-04T14:42:17.595972Z",
"structure_string": "Sn1 Hg1 O3\n1.0\n4.081489 0.000000 0.000000\n0.000000 4.081489 0.000000\n0.000000 0.000000 4.081489\nSn Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sn",
"Hg",
"O"
],
"chemical_system": "Hg-O-Sn",
"density": 8.970404073787693,
"density_atomic": 0.07353838927756169,
"volume": 67.99169860966235,
"volume_molar": 8.18911159077766,
"formula_full": "Sn1 Hg1 O3",
"formula_reduced": "SnHgO3",
"formula_anonymous": "ABC3",
"energy": -25.06148937,
"energy_per_atom": -5.012297874,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.00048937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.009000Z",
"spacegroup": 221
},
{
"id": "mp-581403",
"created_at": "2022-09-04T14:42:17.598249Z",
"structure_string": "K3 Na4 Si3 B1 F22\n1.0\n-2.813459 4.655425 8.704365\n2.813459 -4.655425 8.704365\n2.813459 4.655425 -8.704365\nK Na Si B F\n3 4 3 1 22\ndirect\n0.408812 0.626036 0.782775 K\n0.156739 0.373963 0.782776 K\n0.944786 0.000000 0.944786 K\n0.021610 0.670434 0.351176 Na\n0.461958 0.858249 0.603708 Na\n0.745459 0.141750 0.603708 Na\n0.680742 0.329566 0.351176 Na\n0.233034 0.214133 0.018900 Si\n0.704186 0.500000 0.204186 Si\n0.804767 0.785866 0.018900 Si\n0.313830 0.000000 0.313830 B\n0.282897 0.066299 0.782980 F\n0.780996 0.785855 0.425468 F\n0.886434 0.637754 0.814153 F\n0.176399 0.362246 0.248680 F\n0.639613 0.214145 0.995141 F\n0.426138 0.225938 0.200199 F\n0.176399 0.927719 0.814153 F\n0.886434 0.072281 0.248680 F\n0.889348 0.500000 0.389348 F\n0.465875 0.067162 0.398713 F\n0.331550 0.932837 0.398713 F\n0.225117 0.793968 0.019085 F\n0.523275 0.500000 0.023275 F\n0.282897 0.499917 0.216598 F\n0.639613 0.644472 0.425468 F\n0.716681 0.933701 0.216598 F\n0.225117 0.206032 0.431148 F\n0.630343 0.796733 0.833610 F\n0.716681 0.500083 0.782980 F\n0.036876 0.203266 0.833610 F\n0.974261 0.774061 0.200199 F\n0.780996 0.355528 0.995141 F\n",
"nsites": 33,
"nelements": 5,
"elements": [
"K",
"Na",
"Si",
"B",
"F"
],
"chemical_system": "B-F-K-Na-Si",
"density": 2.6300347881166593,
"density_atomic": 0.07236306099381384,
"volume": 456.03377671960413,
"volume_molar": 8.322119983999599,
"formula_full": "K3 Na4 Si3 B1 F22",
"formula_reduced": "K3Na4Si3BF22",
"formula_anonymous": "AB3C3D4E22",
"energy": -185.02459345,
"energy_per_atom": -5.606805862121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.86059345,
"band_gap": 6.9785,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.396000Z",
"spacegroup": 44
}
]
}