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=-energy_above_hull&page=12143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12141",
"results": [
{
"id": "mp-1365073",
"created_at": "2022-09-04T14:44:49.736915Z",
"structure_string": "Zn12 Ge12 Sb8 O48\n1.0\n-6.332771 6.332771 6.332771\n6.332771 -6.332771 6.332771\n6.332771 6.332771 -6.332771\nZn Ge Sb O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.410926 0.806649 0.776302 O\n0.865376 0.395723 0.089074 O\n0.104277 0.969653 0.693351 O\n0.530347 0.634624 0.723698 O\n0.693351 0.089074 0.723698 O\n0.634624 0.723698 0.530347 O\n0.634624 0.410926 0.104277 O\n0.723698 0.530347 0.634624 O\n0.806649 0.530347 0.395723 O\n0.969653 0.776302 0.865376 O\n0.776302 0.865376 0.969653 O\n0.723698 0.693351 0.089074 O\n0.410926 0.104277 0.634624 O\n0.395723 0.806649 0.530347 O\n0.089074 0.723698 0.693351 O\n0.104277 0.634624 0.410926 O\n0.530347 0.395723 0.806649 O\n0.089074 0.865376 0.395723 O\n0.969653 0.693351 0.104277 O\n0.193351 0.469653 0.604277 O\n0.693351 0.104277 0.969653 O\n0.776302 0.410926 0.806649 O\n0.395723 0.089074 0.865376 O\n0.865376 0.969653 0.776302 O\n0.589074 0.193351 0.223698 O\n0.134624 0.604277 0.910926 O\n0.895723 0.030347 0.306649 O\n0.469653 0.365376 0.276302 O\n0.306649 0.910926 0.276302 O\n0.365376 0.276302 0.469653 O\n0.365376 0.589074 0.895723 O\n0.276302 0.469653 0.365376 O\n0.134624 0.030347 0.223698 O\n0.604277 0.910926 0.134624 O\n0.223698 0.589074 0.193351 O\n0.193351 0.223698 0.589074 O\n0.306649 0.895723 0.030347 O\n0.030347 0.306649 0.895723 O\n0.910926 0.134624 0.604277 O\n0.469653 0.604277 0.193351 O\n0.895723 0.365376 0.589074 O\n0.910926 0.276302 0.306649 O\n0.604277 0.193351 0.469653 O\n0.589074 0.895723 0.365376 O\n0.276302 0.306649 0.910926 O\n0.223698 0.134624 0.030347 O\n0.030347 0.223698 0.134624 O\n0.806649 0.776302 0.410926 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb-Zn",
"density": 5.555367799299213,
"density_atomic": 0.07874965220789001,
"volume": 1015.8775024022863,
"volume_molar": 7.647196642979758,
"formula_full": "Zn12 Ge12 Sb8 O48",
"formula_reduced": "Zn3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -474.50778765,
"energy_per_atom": -5.931347345625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.53178765,
"band_gap": 1.2880000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1837559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.426000Z",
"spacegroup": 230
},
{
"id": "mp-8482",
"created_at": "2022-09-04T14:44:49.906554Z",
"structure_string": "Li3 Yb3 Ge3\n1.0\n3.519251 -6.095522 0.000000\n3.519251 6.095522 0.000000\n0.000000 0.000000 4.535969\nLi Yb Ge\n3 3 3\ndirect\n0.773952 0.773952 0.500000 Li\n0.226048 0.000000 0.500000 Li\n0.000000 0.226048 0.500000 Li\n0.000000 0.568178 0.000000 Yb\n0.431822 0.431822 0.000000 Yb\n0.568178 0.000000 0.000000 Yb\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Ge"
],
"chemical_system": "Ge-Li-Yb",
"density": 6.466638490341676,
"density_atomic": 0.046246757687994286,
"volume": 194.60823741891014,
"volume_molar": 13.021757764357512,
"formula_full": "Li3 Yb3 Ge3",
"formula_reduced": "LiYbGe",
"formula_anonymous": "ABC",
"energy": -28.51564094,
"energy_per_atom": -3.168404548888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.51564094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1269066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.472000Z",
"spacegroup": 189
},
{
"id": "mp-543051",
"created_at": "2022-09-04T14:44:49.910169Z",
"structure_string": "Lu20 Sb12\n1.0\n7.945541 0.000000 0.000000\n0.000000 9.163779 0.000000\n0.000000 0.000000 11.593785\nLu Sb\n20 12\ndirect\n0.194380 0.561899 0.439338 Lu\n0.694380 0.938101 0.060662 Lu\n0.805620 0.061899 0.560662 Lu\n0.305620 0.438101 0.939338 Lu\n0.805620 0.438101 0.560662 Lu\n0.305620 0.061899 0.939338 Lu\n0.194380 0.938101 0.439338 Lu\n0.694380 0.561899 0.060662 Lu\n0.027161 0.750000 0.990321 Lu\n0.527161 0.750000 0.509679 Lu\n0.972839 0.250000 0.009679 Lu\n0.472839 0.250000 0.490321 Lu\n0.186399 0.750000 0.719026 Lu\n0.686399 0.750000 0.780974 Lu\n0.813601 0.250000 0.280974 Lu\n0.313601 0.250000 0.219026 Lu\n0.855265 0.750000 0.284953 Lu\n0.355265 0.750000 0.215047 Lu\n0.144735 0.250000 0.715047 Lu\n0.644735 0.250000 0.784953 Lu\n0.933760 0.496956 0.826403 Sb\n0.433760 0.003044 0.673597 Sb\n0.066240 0.996956 0.173597 Sb\n0.566240 0.503044 0.326403 Sb\n0.066240 0.503044 0.173597 Sb\n0.566240 0.996956 0.326403 Sb\n0.933760 0.003044 0.826403 Sb\n0.433760 0.496956 0.673597 Sb\n0.910274 0.750000 0.541133 Sb\n0.410274 0.750000 0.958867 Sb\n0.089726 0.250000 0.458867 Sb\n0.589726 0.250000 0.041133 Sb\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Lu",
"Sb"
],
"chemical_system": "Lu-Sb",
"density": 9.757705965177584,
"density_atomic": 0.037907632009804286,
"volume": 844.1571869148577,
"volume_molar": 15.88635438489657,
"formula_full": "Lu20 Sb12",
"formula_reduced": "Lu5Sb3",
"formula_anonymous": "A3B5",
"energy": -168.49316557,
"energy_per_atom": -5.2654114240625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.18916557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.043000Z",
"spacegroup": 62
},
{
"id": "mp-862365",
"created_at": "2022-09-04T14:44:49.942785Z",
"structure_string": "Sc2 Os1 Pd1\n1.0\n0.000000 3.260084 3.260084\n3.260084 0.000000 3.260084\n3.260084 3.260084 0.000000\nSc Os Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Os",
"Pd"
],
"chemical_system": "Os-Pd-Sc",
"density": 9.263000609698587,
"density_atomic": 0.05772229960385136,
"volume": 69.29730844841654,
"volume_molar": 10.432953644137543,
"formula_full": "Sc2 Os1 Pd1",
"formula_reduced": "Sc2OsPd",
"formula_anonymous": "ABC2",
"energy": -31.84426585,
"energy_per_atom": -7.9610664625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84426585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.875000Z",
"spacegroup": 225
},
{
"id": "mp-1111115",
"created_at": "2022-09-04T14:44:52.100342Z",
"structure_string": "K3 Nb1 F6\n1.0\n0.000000 4.613801 4.613801\n4.613801 0.000000 4.613801\n4.613801 4.613801 0.000000\nK Nb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nb\n0.771982 0.228018 0.228018 F\n0.228018 0.228018 0.771982 F\n0.228018 0.771982 0.771982 F\n0.228018 0.771982 0.228018 F\n0.771982 0.228018 0.771982 F\n0.771982 0.771982 0.228018 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Nb",
"F"
],
"chemical_system": "F-K-Nb",
"density": 2.740592191646609,
"density_atomic": 0.050908866544958985,
"volume": 196.42943712307428,
"volume_molar": 11.829257197627228,
"formula_full": "K3 Nb1 F6",
"formula_reduced": "K3NbF6",
"formula_anonymous": "AB3C6",
"energy": -54.50540835,
"energy_per_atom": -5.450540835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.73340834999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0012635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.434000Z",
"spacegroup": 225
},
{
"id": "mp-734280",
"created_at": "2022-09-04T14:44:49.648488Z",
"structure_string": "Sn12 S4 O28\n1.0\n5.796772 0.000000 0.000000\n0.000000 12.218651 0.000000\n0.000000 0.000000 13.357883\nSn S O\n12 4 28\ndirect\n0.936542 0.993781 0.811276 Sn\n0.063458 0.493781 0.188724 Sn\n0.936542 0.493781 0.688724 Sn\n0.063458 0.993781 0.311276 Sn\n0.437128 0.853003 0.886191 Sn\n0.562872 0.353003 0.113809 Sn\n0.437128 0.353003 0.613809 Sn\n0.562872 0.853003 0.386191 Sn\n0.939845 0.751821 0.999641 Sn\n0.060155 0.251821 0.000359 Sn\n0.939845 0.251821 0.500359 Sn\n0.060155 0.751821 0.499641 Sn\n0.745902 0.482241 0.928806 S\n0.254098 0.982241 0.071194 S\n0.745902 0.982241 0.571194 S\n0.254098 0.482241 0.428806 S\n0.268480 0.939151 0.788011 O\n0.731520 0.439151 0.211989 O\n0.268480 0.439151 0.711989 O\n0.731520 0.939151 0.288011 O\n0.258956 0.729555 0.935581 O\n0.741044 0.229555 0.064419 O\n0.258956 0.229555 0.564419 O\n0.741044 0.729555 0.435581 O\n0.777187 0.839424 0.870147 O\n0.222813 0.339424 0.129853 O\n0.777187 0.339424 0.629853 O\n0.222813 0.839424 0.370147 O\n0.764755 0.414894 0.836310 O\n0.235245 0.914894 0.163690 O\n0.764755 0.914894 0.663690 O\n0.235245 0.414894 0.336310 O\n0.522807 0.451990 0.982761 O\n0.477193 0.951990 0.017239 O\n0.522807 0.951990 0.517239 O\n0.477193 0.451990 0.482761 O\n0.938729 0.451733 0.998718 O\n0.061271 0.951733 0.001282 O\n0.938729 0.951733 0.501282 O\n0.061271 0.451733 0.498718 O\n0.748865 0.599308 0.905428 O\n0.251135 0.099308 0.094572 O\n0.748865 0.099308 0.594572 O\n0.251135 0.599308 0.405428 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sn",
"S",
"O"
],
"chemical_system": "O-S-Sn",
"density": 3.5115404368636907,
"density_atomic": 0.04650563321593737,
"volume": 946.1219417376152,
"volume_molar": 12.949271611973721,
"formula_full": "Sn12 S4 O28",
"formula_reduced": "Sn3SO7",
"formula_anonymous": "AB3C7",
"energy": -278.83759914,
"energy_per_atom": -6.337218162272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.60159914,
"band_gap": 2.3151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.158000Z",
"spacegroup": 29
},
{
"id": "mp-630859",
"created_at": "2022-09-04T14:44:49.679801Z",
"structure_string": "Mn8 C28 S8 O28\n1.0\n6.952669 0.000000 0.000000\n0.000000 10.190537 0.000000\n0.000000 0.000000 17.540369\nMn C S O\n8 28 8 28\ndirect\n0.752993 0.748950 0.335318 Mn\n0.737284 0.514809 0.408818 Mn\n0.237284 0.985191 0.591182 Mn\n0.747007 0.251050 0.835318 Mn\n0.262716 0.014809 0.091182 Mn\n0.247007 0.248950 0.164682 Mn\n0.252994 0.751050 0.664682 Mn\n0.762716 0.485191 0.908818 Mn\n0.253764 0.761414 0.769138 C\n0.264139 0.873262 0.155035 C\n0.371676 0.408403 0.176351 C\n0.959017 0.477137 0.460682 C\n0.128324 0.591597 0.676351 C\n0.246236 0.238586 0.269138 C\n0.020959 0.338260 0.151814 C\n0.427660 0.912247 0.673388 C\n0.040983 0.977137 0.039318 C\n0.100396 0.085308 0.521457 C\n0.540983 0.522863 0.960682 C\n0.628324 0.908403 0.323649 C\n0.764139 0.626738 0.844965 C\n0.399604 0.914692 0.021457 C\n0.235861 0.126738 0.655035 C\n0.459017 0.022863 0.539318 C\n0.479041 0.661740 0.651814 C\n0.735861 0.373262 0.344965 C\n0.979041 0.838260 0.348186 C\n0.753764 0.738586 0.230862 C\n0.899604 0.585308 0.978543 C\n0.871676 0.091597 0.823649 C\n0.572340 0.412247 0.826612 C\n0.520959 0.161740 0.848186 C\n0.072340 0.087753 0.173388 C\n0.746236 0.261414 0.730862 C\n0.600396 0.414692 0.478543 C\n0.927660 0.587753 0.326612 C\n0.356675 0.215738 0.040700 S\n0.143325 0.784262 0.540700 S\n0.527061 0.141275 0.126313 S\n0.972939 0.858725 0.626313 S\n0.856675 0.284262 0.959300 S\n0.643325 0.715738 0.459300 S\n0.027061 0.358725 0.873687 S\n0.472939 0.641275 0.373687 S\n0.050031 0.492690 0.685962 O\n0.985669 0.649074 0.021288 O\n0.936472 0.050418 0.206640 O\n0.380363 0.101679 0.856321 O\n0.753091 0.737911 0.164630 O\n0.253091 0.762089 0.835370 O\n0.746909 0.262089 0.664630 O\n0.485669 0.850926 0.978712 O\n0.880363 0.398321 0.143679 O\n0.550031 0.007310 0.314038 O\n0.764246 0.717804 0.805061 O\n0.735754 0.282196 0.305061 O\n0.514331 0.350926 0.521288 O\n0.598473 0.046552 0.505498 O\n0.063528 0.550418 0.293360 O\n0.119637 0.898321 0.356321 O\n0.949969 0.992690 0.814038 O\n0.235754 0.217804 0.694939 O\n0.619637 0.601679 0.643679 O\n0.401527 0.546552 0.994502 O\n0.449969 0.507310 0.185962 O\n0.901527 0.953448 0.005498 O\n0.246909 0.237911 0.335370 O\n0.436472 0.449582 0.793360 O\n0.098473 0.453448 0.494502 O\n0.563528 0.949582 0.706640 O\n0.014331 0.149074 0.478712 O\n0.264246 0.782196 0.194939 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.9779421593341864,
"density_atomic": 0.057935551659365855,
"volume": 1242.7602385375835,
"volume_molar": 10.394551510284034,
"formula_full": "Mn8 C28 S8 O28",
"formula_reduced": "Mn2C7S2O7",
"formula_anonymous": "A2B2C7D7",
"energy": -554.339371,
"energy_per_atom": -7.699157930555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.735371,
"band_gap": 2.5792,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.569000Z",
"spacegroup": 19
},
{
"id": "mp-1208504",
"created_at": "2022-09-04T14:44:49.725859Z",
"structure_string": "Tb3 Fe2 Si7\n1.0\n2.020242 -12.284512 0.000000\n2.020242 12.284512 0.000000\n0.000000 0.000000 4.095230\nTb Fe Si\n3 2 7\ndirect\n0.097378 0.902622 0.500000 Tb\n0.466615 0.533385 0.500000 Tb\n0.781862 0.218138 0.000000 Tb\n0.655160 0.344840 0.000000 Fe\n0.909857 0.090143 0.000000 Fe\n0.371408 0.628592 0.000000 Si\n0.562543 0.437457 0.000000 Si\n0.871861 0.128139 0.500000 Si\n0.002594 0.997406 0.000000 Si\n0.193272 0.806728 0.000000 Si\n0.291098 0.708902 0.500000 Si\n0.693051 0.306949 0.500000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 6.413348886926985,
"density_atomic": 0.059035282772725774,
"volume": 203.26827341875602,
"volume_molar": 10.200917954749292,
"formula_full": "Tb3 Fe2 Si7",
"formula_reduced": "Tb3Fe2Si7",
"formula_anonymous": "A2B3C7",
"energy": -75.69313962,
"energy_per_atom": -6.307761634999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.19013962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0735311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.782000Z",
"spacegroup": 38
},
{
"id": "mp-1047019",
"created_at": "2022-09-04T14:44:50.032349Z",
"structure_string": "Sr4 Y2 Al2 Fe4 O14\n1.0\n-2.799800 2.929988 11.054439\n2.799800 -2.929988 11.054439\n2.799801 2.929988 -11.054439\nSr Y Al Fe O\n4 2 2 4 14\ndirect\n0.815074 0.834321 0.960723 Sr\n0.184926 0.145649 0.019246 Sr\n0.626403 0.645649 0.960723 Sr\n0.373597 0.334321 0.019246 Sr\n0.500000 0.496893 0.996893 Y\n0.000000 0.996893 0.996893 Y\n0.171155 0.753043 0.424198 Al\n0.828845 0.253043 0.581888 Al\n0.924549 0.405566 0.494497 Fe\n0.075451 0.569948 0.481017 Fe\n0.588931 0.069948 0.494497 Fe\n0.411069 0.905566 0.481017 Fe\n0.920623 0.562518 0.983141 O\n0.079377 0.062518 0.641895 O\n0.736802 0.698341 0.564214 O\n0.263198 0.827413 0.961540 O\n0.365873 0.327413 0.564214 O\n0.634127 0.198341 0.961540 O\n0.126339 0.122755 0.391845 O\n0.873661 0.265506 0.996416 O\n0.769090 0.765506 0.391845 O\n0.230910 0.622755 0.996416 O\n0.382239 0.768078 0.512211 O\n0.617761 0.129971 0.385838 O\n0.244133 0.629971 0.512211 O\n0.755867 0.268078 0.385838 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O-Sr-Y",
"density": 4.7134524484507025,
"density_atomic": 0.07167764379983849,
"volume": 362.73513778725226,
"volume_molar": 8.401700224433954,
"formula_full": "Sr4 Y2 Al2 Fe4 O14",
"formula_reduced": "Sr2YAlFe2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -203.94657761,
"energy_per_atom": -7.844099138846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.30457761,
"band_gap": 1.3778999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.278000Z",
"spacegroup": 46
},
{
"id": "mp-1445388",
"created_at": "2022-09-04T14:44:50.068402Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.032697 0.000000 0.000000\n1.472656 8.237141 0.000000\n1.516616 0.319564 8.307341\nMg Mn O\n4 4 8\ndirect\n0.156026 0.905840 0.238552 Mg\n0.843974 0.094160 0.761448 Mg\n0.434354 0.261412 0.106150 Mg\n0.565646 0.738588 0.893850 Mg\n0.901427 0.779558 0.584739 Mn\n0.340047 0.582282 0.234159 Mn\n0.659953 0.417718 0.765841 Mn\n0.098573 0.220442 0.415261 Mn\n0.674554 0.263051 0.575085 O\n0.094828 0.608263 0.801137 O\n0.905172 0.391737 0.198863 O\n0.325446 0.736949 0.424915 O\n0.410817 0.924986 0.733952 O\n0.675110 0.761586 0.124837 O\n0.589183 0.075014 0.266048 O\n0.324890 0.238414 0.875163 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.560489525671051,
"density_atomic": 0.07709965294267286,
"volume": 207.52363194029857,
"volume_molar": 7.810853266068187,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -93.18197691,
"energy_per_atom": -5.823873556875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.01397691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0713482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.344000Z",
"spacegroup": 2
},
{
"id": "mp-1185420",
"created_at": "2022-09-04T14:44:50.076205Z",
"structure_string": "Li1 Ru1 O3\n1.0\n3.834755 0.000000 0.000000\n0.000000 3.834755 0.000000\n0.000000 0.000000 3.834755\nLi Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ru\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": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 4.593951862652347,
"density_atomic": 0.08866600421999857,
"volume": 56.39139875519791,
"volume_molar": 6.791938819141811,
"formula_full": "Li1 Ru1 O3",
"formula_reduced": "LiRuO3",
"formula_anonymous": "ABC3",
"energy": -33.31697319,
"energy_per_atom": -6.663394638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.25597319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.024000Z",
"spacegroup": 221
},
{
"id": "mp-20119",
"created_at": "2022-09-04T14:44:50.078377Z",
"structure_string": "Pt2 O4\n1.0\n4.483783 0.000000 0.000000\n0.000000 4.483783 0.000000\n0.000000 0.000000 4.483783\nPt O\n2 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.250000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 8.36622568046456,
"density_atomic": 0.06656064047355702,
"volume": 90.14336336477501,
"volume_molar": 9.047600379375039,
"formula_full": "Pt2 O4",
"formula_reduced": "PtO2",
"formula_anonymous": "AB2",
"energy": -32.73171167,
"energy_per_atom": -5.455285278333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.983711670000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2764453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.652000Z",
"spacegroup": 224
}
]
}