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=-band_gap&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12182",
"results": [
{
"id": "mp-22035",
"created_at": "2022-09-04T14:46:59.684595Z",
"structure_string": "K2 Fe4 S6\n1.0\n4.413859 -5.637612 0.000000\n4.413859 5.637612 0.000000\n0.000000 0.000000 5.157325\nK Fe S\n2 4 6\ndirect\n0.673754 0.326246 0.750000 K\n0.326246 0.673754 0.250000 K\n0.856083 0.856083 0.000000 Fe\n0.143917 0.143917 0.500000 Fe\n0.143917 0.143917 0.000000 Fe\n0.856083 0.856083 0.500000 Fe\n0.384568 0.172828 0.250000 S\n0.615432 0.827172 0.750000 S\n0.172828 0.384568 0.750000 S\n0.892173 0.107827 0.250000 S\n0.107827 0.892173 0.750000 S\n0.827172 0.615432 0.250000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Fe",
"S"
],
"chemical_system": "Fe-K-S",
"density": 3.195792312603562,
"density_atomic": 0.046753390580356026,
"volume": 256.6658770849004,
"volume_molar": 12.880650334117739,
"formula_full": "K2 Fe4 S6",
"formula_reduced": "KFe2S3",
"formula_anonymous": "AB2C3",
"energy": -72.05934501,
"energy_per_atom": -6.0049454175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.04134501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6015417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.382000Z",
"spacegroup": 63
},
{
"id": "mp-743768",
"created_at": "2022-09-04T14:46:55.342224Z",
"structure_string": "Ba2 La6 Mn8 O24\n1.0\n5.591768 -5.631931 0.000000\n5.591768 5.631931 0.000000\n-0.080616 0.000000 7.935995\nBa La Mn O\n2 6 8 24\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.254152 0.750000 0.245848 La\n0.750000 0.245848 0.254152 La\n0.745848 0.250000 0.754152 La\n0.245848 0.254152 0.750000 La\n0.250000 0.754152 0.745848 La\n0.754152 0.745848 0.250000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.012907 0.487093 O\n0.535311 0.250852 0.478545 O\n0.749148 0.521455 0.464689 O\n0.027078 0.750000 0.472922 O\n0.521455 0.464689 0.749148 O\n0.987093 0.512907 0.750000 O\n0.250000 0.527078 0.972922 O\n0.035311 0.978545 0.750852 O\n0.512907 0.750000 0.987093 O\n0.472922 0.027078 0.750000 O\n0.978545 0.750852 0.035311 O\n0.249148 0.964689 0.021455 O\n0.750852 0.035311 0.978545 O\n0.021455 0.249148 0.964689 O\n0.527078 0.972922 0.250000 O\n0.487093 0.250000 0.012907 O\n0.964689 0.021455 0.249148 O\n0.750000 0.472922 0.027078 O\n0.012907 0.487093 0.250000 O\n0.478545 0.535311 0.250852 O\n0.972922 0.250000 0.527078 O\n0.250852 0.478545 0.535311 O\n0.464689 0.749148 0.521455 O\n0.750000 0.987093 0.512907 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.416869726666736,
"density_atomic": 0.08002434725048642,
"volume": 499.84787598197954,
"volume_molar": 7.525385669376261,
"formula_full": "Ba2 La6 Mn8 O24",
"formula_reduced": "BaLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -339.99946564,
"energy_per_atom": -8.499986641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.16746564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.999453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.439000Z",
"spacegroup": 167
},
{
"id": "mp-1184186",
"created_at": "2022-09-04T14:46:55.378383Z",
"structure_string": "Er3 Ge1\n1.0\n-2.233425 2.233425 5.094482\n2.233425 -2.233425 5.094482\n2.233425 2.233425 -5.094482\nEr Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 9.383689141043362,
"density_atomic": 0.03935113123391212,
"volume": 101.64892023619564,
"volume_molar": 15.303602644109565,
"formula_full": "Er3 Ge1",
"formula_reduced": "Er3Ge",
"formula_anonymous": "AB3",
"energy": -19.50022185,
"energy_per_atom": -4.8750554625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.50022185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.594000Z",
"spacegroup": 139
},
{
"id": "mp-22126",
"created_at": "2022-09-04T14:46:55.386068Z",
"structure_string": "U8 S12\n1.0\n3.804074 0.000000 0.000000\n0.000000 10.445379 0.000000\n0.000000 0.000000 10.509784\nU S\n8 12\ndirect\n0.250000 0.317221 0.989706 U\n0.750000 0.682779 0.010294 U\n0.750000 0.817221 0.510294 U\n0.250000 0.182779 0.489706 U\n0.250000 0.509344 0.313426 U\n0.750000 0.490656 0.686574 U\n0.750000 0.009344 0.186574 U\n0.250000 0.990656 0.813426 U\n0.250000 0.869381 0.051684 S\n0.750000 0.130619 0.948316 S\n0.750000 0.369381 0.448316 S\n0.250000 0.630619 0.551684 S\n0.250000 0.554428 0.873272 S\n0.750000 0.445572 0.126728 S\n0.750000 0.054428 0.626728 S\n0.250000 0.945572 0.373272 S\n0.250000 0.204380 0.226181 S\n0.750000 0.795620 0.773819 S\n0.750000 0.704380 0.273819 S\n0.250000 0.295620 0.726181 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 9.101858525549265,
"density_atomic": 0.04789200797420782,
"volume": 417.6062112653739,
"volume_molar": 12.574416932451896,
"formula_full": "U8 S12",
"formula_reduced": "U2S3",
"formula_anonymous": "A2B3",
"energy": -175.49744129,
"energy_per_atom": -8.7748720645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.46144129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.4762422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.486000Z",
"spacegroup": 62
},
{
"id": "mp-1247575",
"created_at": "2022-09-04T14:46:55.393532Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.015715021349037,
"density_atomic": 0.07844008381717735,
"volume": 1886.790436697493,
"volume_molar": 7.67737675298255,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
"formula_reduced": "SrCa7Mn7CrO21",
"formula_anonymous": "ABC7D7E21",
"energy": -1147.9458723599998,
"energy_per_atom": -7.756391029459459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.53787236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
"id": "mp-541611",
"created_at": "2022-09-04T14:46:55.606945Z",
"structure_string": "La4 Ru6 O19\n1.0\n-4.545278 4.545278 4.545278\n4.545278 -4.545278 4.545278\n4.545278 4.545278 -4.545278\nLa Ru O\n4 6 19\ndirect\n0.000000 0.000000 0.319008 La\n0.000000 0.319008 0.000000 La\n0.680992 0.680992 0.680992 La\n0.319008 0.000000 0.000000 La\n0.362134 0.500000 0.862134 Ru\n0.862134 0.362134 0.500000 Ru\n0.500000 0.137866 0.637866 Ru\n0.137866 0.637866 0.500000 Ru\n0.500000 0.862134 0.362134 Ru\n0.637866 0.500000 0.137866 Ru\n0.326337 0.000000 0.326337 O\n0.326337 0.326337 0.000000 O\n0.000000 0.673663 0.673663 O\n0.673663 0.673663 0.000000 O\n0.000000 0.326337 0.326337 O\n0.673663 0.000000 0.673663 O\n0.000000 0.000000 0.000000 O\n0.358370 0.299890 0.626830 O\n0.058481 0.326940 0.700110 O\n0.731540 0.373170 0.673060 O\n0.373170 0.673060 0.731540 O\n0.268460 0.941519 0.641630 O\n0.626830 0.358370 0.299890 O\n0.299890 0.626830 0.358370 O\n0.700110 0.058481 0.326940 O\n0.941519 0.641630 0.268460 O\n0.673060 0.731540 0.373170 O\n0.641630 0.268460 0.941519 O\n0.326940 0.700110 0.058481 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru",
"density": 6.481130307486791,
"density_atomic": 0.07720699580974548,
"volume": 375.6136305505552,
"volume_molar": 7.799993636379584,
"formula_full": "La4 Ru6 O19",
"formula_reduced": "La4Ru6O19",
"formula_anonymous": "A4B6C19",
"energy": -236.64140212,
"energy_per_atom": -8.160048348965518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.58840212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.837000Z",
"spacegroup": 197
},
{
"id": "mp-1074573",
"created_at": "2022-09-04T14:46:55.607843Z",
"structure_string": "Mg8 Si6\n1.0\n-6.840326 0.000000 0.000000\n3.194884 6.079470 0.000000\n-0.663791 -2.127433 -6.853328\nMg Si\n8 6\ndirect\n0.226954 0.236754 0.019482 Mg\n0.144184 0.244307 0.623334 Mg\n0.230492 0.708444 0.971020 Mg\n0.213228 0.590709 0.379621 Mg\n0.773046 0.763246 0.980518 Mg\n0.855816 0.755693 0.376666 Mg\n0.786772 0.409291 0.620379 Mg\n0.769508 0.291556 0.028980 Mg\n0.502887 0.010677 0.323212 Si\n0.520571 0.641855 0.663023 Si\n0.104718 0.868913 0.706393 Si\n0.895282 0.131087 0.293607 Si\n0.497113 0.989323 0.676788 Si\n0.479429 0.358145 0.336977 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.114732552352851,
"density_atomic": 0.049122900061973694,
"volume": 284.99946017717866,
"volume_molar": 12.25933475507846,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -43.96238809,
"energy_per_atom": -3.1401705778571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.38838809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.286000Z",
"spacegroup": 2
},
{
"id": "mp-675042",
"created_at": "2022-09-04T14:46:55.622120Z",
"structure_string": "Mg16 Ti8 O8\n1.0\n5.932729 0.000000 0.000000\n2.864101 5.411061 0.000000\n2.785390 1.793922 20.708139\nMg Ti O\n16 8 8\ndirect\n0.626894 0.622805 0.124912 Mg\n0.121749 0.625458 0.126435 Mg\n0.500000 0.500000 0.000000 Mg\n0.622832 0.129399 0.123421 Mg\n0.874823 0.875348 0.374870 Mg\n0.374946 0.875261 0.374741 Mg\n0.749301 0.749912 0.250170 Mg\n0.874577 0.374806 0.375110 Mg\n0.125177 0.124652 0.625130 Mg\n0.000000 0.000000 0.500000 Mg\n0.625054 0.124739 0.625259 Mg\n0.125423 0.625194 0.624890 Mg\n0.373106 0.377195 0.875088 Mg\n0.878251 0.374542 0.873565 Mg\n0.250699 0.250088 0.749830 Mg\n0.377168 0.870601 0.876579 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750200 0.249549 0.251269 Ti\n0.249965 0.249113 0.250256 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.249800 0.750451 0.748731 Ti\n0.750035 0.750887 0.749744 Ti\n0.155414 0.164570 0.032567 O\n0.090752 0.091255 0.216169 O\n0.404653 0.412448 0.282723 O\n0.344558 0.336432 0.467519 O\n0.655442 0.663568 0.532481 O\n0.909248 0.908745 0.783831 O\n0.595347 0.587552 0.717277 O\n0.844586 0.835430 0.967433 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 2.2476178887514675,
"density_atomic": 0.04813621810595975,
"volume": 664.7801023661657,
"volume_molar": 12.51062297155081,
"formula_full": "Mg16 Ti8 O8",
"formula_reduced": "Mg2TiO",
"formula_anonymous": "ABC2",
"energy": -156.40530536,
"energy_per_atom": -4.8876657925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.90930536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2147425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.996000Z",
"spacegroup": 2
},
{
"id": "mp-1044943",
"created_at": "2022-09-04T14:46:55.629444Z",
"structure_string": "Ti12 Zn6 O24\n1.0\n2.992590 -5.183317 0.000000\n2.992590 5.183317 0.000000\n0.000000 0.000000 15.097393\nTi Zn O\n12 6 24\ndirect\n0.349884 0.174942 0.165307 Ti\n0.825058 0.650116 0.165307 Ti\n0.013962 0.506981 0.500668 Ti\n0.825058 0.174942 0.165307 Ti\n0.493019 0.986038 0.500668 Ti\n0.333333 0.666667 0.677173 Ti\n0.333333 0.666667 0.289486 Ti\n0.641591 0.820795 0.828736 Ti\n0.493019 0.506981 0.500668 Ti\n0.179205 0.358409 0.828736 Ti\n0.179205 0.820795 0.828736 Ti\n0.666667 0.333333 0.948946 Ti\n0.333333 0.666667 0.045027 Zn\n0.000000 0.000000 0.372824 Zn\n0.666667 0.333333 0.339795 Zn\n0.666667 0.333333 0.695499 Zn\n0.000000 0.000000 0.001844 Zn\n0.000000 0.000000 0.630703 Zn\n0.687633 0.843816 0.092850 O\n0.000000 0.000000 0.240461 O\n0.156184 0.312367 0.092850 O\n0.156184 0.843816 0.092850 O\n0.352151 0.176076 0.427133 O\n0.504821 0.495179 0.248965 O\n0.666667 0.333333 0.568276 O\n0.504821 0.009642 0.248965 O\n0.666667 0.333333 0.072991 O\n0.823924 0.647849 0.427133 O\n0.823924 0.176076 0.427133 O\n0.990358 0.495179 0.248965 O\n0.006791 0.503395 0.749936 O\n0.180833 0.819167 0.584088 O\n0.180833 0.361666 0.584088 O\n0.333333 0.666667 0.913811 O\n0.333333 0.666667 0.414849 O\n0.496605 0.993209 0.749936 O\n0.496605 0.503395 0.749936 O\n0.638334 0.819167 0.584088 O\n0.839622 0.160378 0.910603 O\n0.839622 0.679244 0.910603 O\n0.000000 0.000000 0.763253 O\n0.320756 0.160378 0.910603 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.789246830874096,
"density_atomic": 0.0896731331084323,
"volume": 468.3677099718799,
"volume_molar": 6.715657802117896,
"formula_full": "Ti12 Zn6 O24",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -340.00711085,
"energy_per_atom": -8.095407401190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.51911085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9925719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.692000Z",
"spacegroup": 156
},
{
"id": "mp-985440",
"created_at": "2022-09-04T14:46:57.972538Z",
"structure_string": "Cr1 Ga3 P4\n1.0\n5.491184 0.000000 0.000000\n0.000000 5.491184 0.000000\n0.000000 0.000000 5.491184\nCr Ga P\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.246277 0.246277 0.246277 P\n0.753723 0.753723 0.246277 P\n0.246277 0.753723 0.753723 P\n0.753723 0.246277 0.753723 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"P"
],
"chemical_system": "Cr-Ga-P",
"density": 3.8617102213590386,
"density_atomic": 0.04831611405372769,
"volume": 165.57622972542808,
"volume_molar": 12.4640420239578,
"formula_full": "Cr1 Ga3 P4",
"formula_reduced": "CrGa3P4",
"formula_anonymous": "AB3C4",
"energy": -42.22752998,
"energy_per_atom": -5.2784412475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.22752998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0031502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.679000Z",
"spacegroup": 215
},
{
"id": "mp-1214759",
"created_at": "2022-09-04T14:46:55.632364Z",
"structure_string": "Ba1 In2 Cu2\n1.0\n-2.266489 2.266489 5.871015\n2.266489 -2.266489 5.871015\n2.266489 2.266489 -5.871015\nBa In Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.386854 0.386854 0.000000 Cu\n0.613146 0.613146 0.000000 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"In",
"Cu"
],
"chemical_system": "Ba-Cu-In",
"density": 6.800549150060246,
"density_atomic": 0.04144666508902242,
"volume": 120.63696775749278,
"volume_molar": 14.52985601390406,
"formula_full": "Ba1 In2 Cu2",
"formula_reduced": "Ba(InCu)2",
"formula_anonymous": "AB2C2",
"energy": -16.40975266,
"energy_per_atom": -3.2819505319999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.40975266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.617000Z",
"spacegroup": 139
},
{
"id": "mp-1023508",
"created_at": "2022-09-04T14:46:55.633668Z",
"structure_string": "Ca1 Mg15\n1.0\n3.269363 -5.662703 0.000000\n3.269363 5.662703 0.000000\n0.000000 0.000000 10.365627\nCa Mg\n1 15\ndirect\n0.666667 0.333333 0.000000 Ca\n0.666667 0.333333 0.500000 Mg\n0.169690 0.339380 0.000000 Mg\n0.166394 0.332788 0.500000 Mg\n0.169690 0.830310 0.000000 Mg\n0.166394 0.833606 0.500000 Mg\n0.660620 0.830310 0.000000 Mg\n0.667212 0.833606 0.500000 Mg\n0.003259 0.501629 0.255081 Mg\n0.003259 0.501629 0.744919 Mg\n0.498371 0.501629 0.255081 Mg\n0.498371 0.501629 0.744919 Mg\n0.498371 0.996741 0.255081 Mg\n0.498371 0.996741 0.744919 Mg\n0.000000 0.000000 0.247841 Mg\n0.000000 0.000000 0.752159 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7507307581700504,
"density_atomic": 0.04168765658361134,
"volume": 383.8066543248698,
"volume_molar": 14.445860606056428,
"formula_full": "Ca1 Mg15",
"formula_reduced": "CaMg15",
"formula_anonymous": "AB15",
"energy": -25.80751014,
"energy_per_atom": -1.61296938375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.80751014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.685000Z",
"spacegroup": 187
}
]
}