GET /third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10387
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=-chemical_system&page=10388",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10386",
    "results": [
        {
            "id": "mp-1188273",
            "created_at": "2022-09-04T14:40:38.178207Z",
            "structure_string": "Ba4 La2 Ir2 O12\n1.0\n6.130872 0.000000 0.000000\n0.000000 6.102854 0.000000\n-6.102750 0.000000 8.649718\nBa La Ir O\n4 2 2 12\ndirect\n0.253454 0.502702 0.751520 Ba\n0.253454 0.997298 0.251520 Ba\n0.746546 0.497298 0.248480 Ba\n0.746546 0.002702 0.748480 Ba\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.751257 0.216540 0.009255 O\n0.751257 0.283460 0.509255 O\n0.248743 0.783460 0.990745 O\n0.248743 0.716540 0.490745 O\n0.726265 0.757355 0.010038 O\n0.726265 0.742645 0.510038 O\n0.273735 0.242645 0.989962 O\n0.273735 0.257355 0.489962 O\n0.291952 0.998151 0.771424 O\n0.291952 0.501849 0.271424 O\n0.708048 0.001849 0.228576 O\n0.708048 0.498151 0.728576 O\n",
            "nsites": 20,
            "nelements": 4,
            "elements": [
                "Ba",
                "La",
                "Ir",
                "O"
            ],
            "chemical_system": "Ba-Ir-La-O",
            "density": 7.201425790430593,
            "density_atomic": 0.061797771973793096,
            "volume": 323.63626326983933,
            "volume_molar": 9.74491566225695,
            "formula_full": "Ba4 La2 Ir2 O12",
            "formula_reduced": "Ba2LaIrO6",
            "formula_anonymous": "ABC2D6",
            "energy": -148.79787472,
            "energy_per_atom": -7.439893736,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -140.55387472,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 3.9677804,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:05.925000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1235628",
            "created_at": "2022-09-04T14:45:08.482527Z",
            "structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.454923 0.127433 3.147307\n1.964840 5.072368 3.146333\n0.008489 0.037114 6.265601\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.814415 0.770708 0.661532 Ba\n0.250606 0.194899 0.227594 Ba\n0.572148 0.438782 0.088946 Li\n0.035287 0.981945 0.970405 La\n0.521804 0.495310 0.501946 Ir\n0.244848 0.761248 0.686040 O\n0.690495 0.319833 0.796371 O\n0.750244 0.720674 0.276887 O\n0.796731 0.227634 0.283806 O\n0.322675 0.703364 0.227842 O\n0.302831 0.260603 0.716130 O\n",
            "nsites": 11,
            "nelements": 5,
            "elements": [
                "Ba",
                "Li",
                "La",
                "Ir",
                "O"
            ],
            "chemical_system": "Ba-Ir-La-Li-O",
            "density": 6.871824142603725,
            "density_atomic": 0.0642310013023024,
            "volume": 171.25686626351407,
            "volume_molar": 9.375754134139791,
            "formula_full": "Ba2 Li1 La1 Ir1 O6",
            "formula_reduced": "Ba2LiLaIrO6",
            "formula_anonymous": "ABCD2E6",
            "energy": -76.74401387,
            "energy_per_atom": -6.976728533636364,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -72.62201387,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.9999062,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:52.974000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-1235355",
            "created_at": "2022-09-04T14:39:44.887455Z",
            "structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.537479 0.276767 3.643744\n2.106361 5.124496 3.643103\n0.395294 0.277886 6.612934\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.770857 0.772868 0.773092 Ba\n0.207886 0.210279 0.210193 Ba\n0.374143 0.373938 0.373771 Li\n0.995049 0.996030 0.995956 La\n0.507172 0.508144 0.508161 Ir\n0.258289 0.754713 0.714683 O\n0.713630 0.257947 0.754860 O\n0.753924 0.714495 0.258162 O\n0.742999 0.253813 0.288528 O\n0.287771 0.743931 0.253842 O\n0.252863 0.288843 0.743754 O\n",
            "nsites": 11,
            "nelements": 5,
            "elements": [
                "Ba",
                "Li",
                "La",
                "Ir",
                "O"
            ],
            "chemical_system": "Ba-Ir-La-Li-O",
            "density": 6.789123351048857,
            "density_atomic": 0.06345799626902028,
            "volume": 173.34300871031627,
            "volume_molar": 9.489963620140278,
            "formula_full": "Ba2 Li1 La1 Ir1 O6",
            "formula_reduced": "Ba2LiLaIrO6",
            "formula_anonymous": "ABCD2E6",
            "energy": -76.96284122,
            "energy_per_atom": -6.996621929090909,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -72.84084122,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.9998885,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:33.055000Z",
            "spacegroup": 146
        },
        {
            "id": "mp-1235349",
            "created_at": "2022-09-04T14:47:15.472502Z",
            "structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.385013 -0.177151 3.178280\n1.722272 4.936096 3.007741\n0.053437 -0.167727 6.269610\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.702992 0.786753 0.706238 Ba\n0.297008 0.213247 0.293762 Ba\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ir\n0.257679 0.753515 0.716508 O\n0.691893 0.275575 0.757570 O\n0.777860 0.690846 0.260332 O\n0.742321 0.246485 0.283492 O\n0.308107 0.724425 0.242430 O\n0.222140 0.309154 0.739668 O\n",
            "nsites": 11,
            "nelements": 5,
            "elements": [
                "Ba",
                "Li",
                "La",
                "Ir",
                "O"
            ],
            "chemical_system": "Ba-Ir-La-Li-O",
            "density": 6.943185250457178,
            "density_atomic": 0.06489801421129866,
            "volume": 169.49671162796403,
            "volume_molar": 9.279391416188437,
            "formula_full": "Ba2 Li1 La1 Ir1 O6",
            "formula_reduced": "Ba2LiLaIrO6",
            "formula_anonymous": "ABCD2E6",
            "energy": -76.52115211,
            "energy_per_atom": -6.956468373636364,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -72.39915211,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.9995757,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:02.471000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-1209423",
            "created_at": "2022-09-04T14:40:10.590122Z",
            "structure_string": "Rb4 Ba8 I20\n1.0\n9.492352 0.000000 0.000000\n0.000000 10.586107 0.000000\n0.000000 0.010547 15.085711\nRb Ba I\n4 8 20\ndirect\n0.479183 0.507018 0.821226 Rb\n0.520817 0.492982 0.178774 Rb\n0.979183 0.492982 0.678774 Rb\n0.020817 0.507018 0.321226 Rb\n0.475275 0.999681 0.820300 Ba\n0.524725 0.000319 0.179700 Ba\n0.975275 0.000319 0.679700 Ba\n0.024725 0.999681 0.320300 Ba\n0.421529 0.750565 0.507897 Ba\n0.578471 0.249435 0.492103 Ba\n0.921529 0.249435 0.992103 Ba\n0.078471 0.750565 0.007897 Ba\n0.335467 0.458488 0.590953 I\n0.664533 0.541512 0.409047 I\n0.835467 0.541512 0.909047 I\n0.164533 0.458488 0.090953 I\n0.666568 0.780431 0.684212 I\n0.333432 0.219569 0.315788 I\n0.166568 0.219569 0.815788 I\n0.833432 0.780431 0.184212 I\n0.197407 0.769040 0.781262 I\n0.802593 0.230960 0.218738 I\n0.697407 0.230960 0.718738 I\n0.302593 0.769040 0.281262 I\n0.041976 0.778562 0.502793 I\n0.958024 0.221438 0.497207 I\n0.541976 0.221438 0.997207 I\n0.458024 0.778562 0.002793 I\n0.835989 0.955481 0.902052 I\n0.164011 0.044519 0.097948 I\n0.335989 0.044519 0.597948 I\n0.664011 0.955481 0.402052 I\n",
            "nsites": 32,
            "nelements": 3,
            "elements": [
                "Rb",
                "Ba",
                "I"
            ],
            "chemical_system": "Ba-I-Rb",
            "density": 4.358137457546045,
            "density_atomic": 0.021109312093046045,
            "volume": 1515.9186551863825,
            "volume_molar": 28.528361007007184,
            "formula_full": "Rb4 Ba8 I20",
            "formula_reduced": "RbBa2I5",
            "formula_anonymous": "AB2C5",
            "energy": -113.0408035,
            "energy_per_atom": -3.532525109375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -105.4608035,
            "band_gap": 3.7766,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 6e-07,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:54.022000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-570423",
            "created_at": "2022-09-04T14:43:03.865817Z",
            "structure_string": "Ba12 Pr6 I38\n1.0\n6.373620 8.147199 0.000000\n-6.373620 8.147199 0.000000\n0.000000 2.005811 22.907456\nBa Pr I\n12 6 38\ndirect\n0.734253 0.586958 0.038600 Ba\n0.581639 0.783725 0.284138 Ba\n0.913900 0.146730 0.605611 Ba\n0.418361 0.216275 0.715862 Ba\n0.265747 0.413042 0.961400 Ba\n0.853270 0.086100 0.894389 Ba\n0.783725 0.581639 0.784138 Ba\n0.586958 0.734253 0.538600 Ba\n0.216275 0.418361 0.215862 Ba\n0.146730 0.913900 0.105611 Ba\n0.086100 0.853270 0.394389 Ba\n0.413042 0.265747 0.461400 Ba\n0.635201 0.126558 0.124990 Pr\n0.753490 0.246510 0.250000 Pr\n0.246510 0.753490 0.750000 Pr\n0.364799 0.873442 0.875010 Pr\n0.873442 0.364799 0.375010 Pr\n0.126558 0.635201 0.624990 Pr\n0.614155 0.301724 0.996018 I\n0.538643 0.839887 0.133573 I\n0.069054 0.154777 0.285314 I\n0.522114 0.863798 0.743716 I\n0.458350 0.556269 0.841410 I\n0.096020 0.755872 0.883584 I\n0.301724 0.614155 0.496018 I\n0.244128 0.903980 0.616416 I\n0.073810 0.159997 0.465120 I\n0.863798 0.522114 0.243716 I\n0.928310 0.417332 0.913994 I\n0.311230 0.201297 0.098595 I\n0.160113 0.461357 0.366427 I\n0.798703 0.688770 0.401405 I\n0.417332 0.928310 0.413994 I\n0.154777 0.069054 0.785314 I\n0.556269 0.458350 0.341410 I\n0.698276 0.385845 0.503982 I\n0.461357 0.160113 0.866427 I\n0.930946 0.845223 0.714686 I\n0.845223 0.930946 0.214686 I\n0.245713 0.754287 0.250000 I\n0.688770 0.798703 0.901405 I\n0.582668 0.071690 0.586006 I\n0.159997 0.073810 0.965120 I\n0.477886 0.136202 0.256284 I\n0.926190 0.840003 0.534880 I\n0.201297 0.311230 0.598595 I\n0.443731 0.541650 0.658590 I\n0.903980 0.244128 0.116416 I\n0.755872 0.096020 0.383584 I\n0.754287 0.245713 0.750000 I\n0.840003 0.926190 0.034880 I\n0.071690 0.582668 0.086006 I\n0.385845 0.698276 0.003982 I\n0.839887 0.538643 0.633573 I\n0.136202 0.477886 0.756284 I\n0.541650 0.443731 0.158590 I\n",
            "nsites": 56,
            "nelements": 3,
            "elements": [
                "Ba",
                "Pr",
                "I"
            ],
            "chemical_system": "Ba-I-Pr",
            "density": 5.106296133133692,
            "density_atomic": 0.023538927919022793,
            "volume": 2379.0378301275164,
            "volume_molar": 25.58375122570156,
            "formula_full": "Ba12 Pr6 I38",
            "formula_reduced": "Ba6Pr3I19",
            "formula_anonymous": "A3B6C19",
            "energy": -216.48635613,
            "energy_per_atom": -3.865827788035714,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -202.08435613,
            "band_gap": 0.7793999999999999,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0730469,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:55.519000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-30221",
            "created_at": "2022-09-04T14:46:56.902066Z",
            "structure_string": "Ba10 P10 I6\n1.0\n2.303654 21.578861 0.000000\n-2.303654 21.578861 0.000000\n0.000000 0.404030 9.563611\nBa P I\n10 10 6\ndirect\n0.940367 0.940367 0.792846 Ba\n0.059633 0.059633 0.207154 Ba\n0.958338 0.958338 0.350972 Ba\n0.041662 0.041662 0.649028 Ba\n0.361533 0.361533 0.586654 Ba\n0.638467 0.638467 0.413346 Ba\n0.342029 0.342029 0.047440 Ba\n0.657971 0.657971 0.952560 Ba\n0.260080 0.260080 0.777951 Ba\n0.739920 0.739920 0.222049 Ba\n0.790892 0.790892 0.972249 P\n0.209108 0.209108 0.027751 P\n0.820216 0.820216 0.782751 P\n0.179784 0.179784 0.217249 P\n0.869363 0.869363 0.826338 P\n0.130637 0.130637 0.173662 P\n0.436600 0.436600 0.559992 P\n0.563400 0.563400 0.440008 P\n0.485821 0.485821 0.604132 P\n0.514179 0.514179 0.395868 P\n0.875031 0.875031 0.299538 I\n0.124969 0.124969 0.700462 I\n0.289852 0.289852 0.395564 I\n0.710148 0.710148 0.604436 I\n0.448861 0.448861 0.067981 I\n0.551139 0.551139 0.932019 I\n",
            "nsites": 26,
            "nelements": 3,
            "elements": [
                "Ba",
                "P",
                "I"
            ],
            "chemical_system": "Ba-I-P",
            "density": 4.269036077727443,
            "density_atomic": 0.027344858577610747,
            "volume": 950.8185945159036,
            "volume_molar": 22.022936205385136,
            "formula_full": "Ba10 P10 I6",
            "formula_reduced": "Ba5P5I3",
            "formula_anonymous": "A3B5C5",
            "energy": -117.28882572,
            "energy_per_atom": -4.511108681538461,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -115.01482572,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.8e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:46.500000Z",
            "spacegroup": 12
        },
        {
            "id": "mp-30220",
            "created_at": "2022-09-04T14:47:44.264286Z",
            "structure_string": "Ba12 P12 I8\n1.0\n4.593613 0.000000 0.000000\n0.000000 14.352296 0.000000\n0.000000 0.000000 17.557874\nBa P I\n12 12 8\ndirect\n0.250000 0.458229 0.644195 Ba\n0.750000 0.541771 0.355805 Ba\n0.750000 0.958229 0.855805 Ba\n0.250000 0.041771 0.144195 Ba\n0.250000 0.711003 0.159564 Ba\n0.750000 0.288997 0.840436 Ba\n0.750000 0.211003 0.340436 Ba\n0.250000 0.788997 0.659564 Ba\n0.250000 0.615978 0.870129 Ba\n0.750000 0.384022 0.129871 Ba\n0.750000 0.115978 0.629871 Ba\n0.250000 0.884022 0.370129 Ba\n0.250000 0.373362 0.285647 P\n0.750000 0.626638 0.714353 P\n0.750000 0.873362 0.214353 P\n0.250000 0.126638 0.785647 P\n0.250000 0.253058 0.211106 P\n0.750000 0.746942 0.788894 P\n0.750000 0.753058 0.288894 P\n0.250000 0.246942 0.711106 P\n0.250000 0.503969 0.225176 P\n0.750000 0.496031 0.774824 P\n0.750000 0.003969 0.274824 P\n0.250000 0.996031 0.725176 P\n0.250000 0.113026 0.470083 I\n0.750000 0.886974 0.529917 I\n0.750000 0.613026 0.029917 I\n0.250000 0.386974 0.970083 I\n0.250000 0.634530 0.491427 I\n0.750000 0.365470 0.508573 I\n0.750000 0.134530 0.008573 I\n0.250000 0.865470 0.991427 I\n",
            "nsites": 32,
            "nelements": 3,
            "elements": [
                "Ba",
                "P",
                "I"
            ],
            "chemical_system": "Ba-I-P",
            "density": 4.353493334464134,
            "density_atomic": 0.027644087783063778,
            "volume": 1157.5712047769173,
            "volume_molar": 21.784552296529313,
            "formula_full": "Ba12 P12 I8",
            "formula_reduced": "Ba3P3I2",
            "formula_anonymous": "A2B3C3",
            "energy": -143.83377888,
            "energy_per_atom": -4.49480559,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -140.80177888,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0014636,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:16.450000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1188687",
            "created_at": "2022-09-04T14:41:55.412441Z",
            "structure_string": "Ba4 P14 I2\n1.0\n7.038904 0.000000 0.000000\n0.000000 6.460412 0.000000\n0.000000 1.256525 12.184809\nBa P I\n4 14 2\ndirect\n0.750000 0.302801 0.049672 Ba\n0.250000 0.697199 0.950328 Ba\n0.750000 0.075242 0.638852 Ba\n0.250000 0.924758 0.361148 Ba\n0.750000 0.500906 0.446588 P\n0.250000 0.499094 0.553412 P\n0.750000 0.834792 0.224965 P\n0.250000 0.165208 0.775035 P\n0.750000 0.834756 0.404467 P\n0.250000 0.165244 0.595533 P\n0.507296 0.632218 0.200382 P\n0.007296 0.367782 0.799618 P\n0.492704 0.367782 0.799618 P\n0.992704 0.632218 0.200382 P\n0.582811 0.366791 0.314310 P\n0.082811 0.633209 0.685690 P\n0.417189 0.633209 0.685690 P\n0.917189 0.366791 0.314310 P\n0.750000 0.843421 0.913077 I\n0.250000 0.156579 0.086923 I\n",
            "nsites": 20,
            "nelements": 3,
            "elements": [
                "Ba",
                "P",
                "I"
            ],
            "chemical_system": "Ba-I-P",
            "density": 3.706353987437671,
            "density_atomic": 0.03609491409105069,
            "volume": 554.094683521044,
            "volume_molar": 16.684180892656897,
            "formula_full": "Ba4 P14 I2",
            "formula_reduced": "Ba2P7I",
            "formula_anonymous": "AB2C7",
            "energy": -101.64895529,
            "energy_per_atom": -5.0824477645,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -100.89095529,
            "band_gap": 1.7662999999999998,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0014059,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:38.845000Z",
            "spacegroup": 11
        },
        {
            "id": "mp-581324",
            "created_at": "2022-09-04T14:40:37.724729Z",
            "structure_string": "Ba8 V4 I20 O68\n1.0\n33.697745 0.000000 0.000000\n0.000000 7.261602 0.000000\n0.000000 3.392862 6.896467\nBa V I O\n8 4 20 68\ndirect\n0.997845 0.828058 0.815295 Ba\n0.813029 0.519099 0.377959 Ba\n0.186971 0.480901 0.622041 Ba\n0.002155 0.171942 0.184705 Ba\n0.313029 0.980901 0.622041 Ba\n0.686971 0.019099 0.377959 Ba\n0.502155 0.328058 0.815295 Ba\n0.497845 0.671942 0.184705 Ba\n0.903528 0.979739 0.027345 V\n0.596472 0.479739 0.027345 V\n0.403528 0.520261 0.972655 V\n0.096472 0.020261 0.972655 V\n0.047853 0.443526 0.601876 I\n0.114111 0.507902 0.125436 I\n0.784870 0.866069 0.723286 I\n0.385889 0.007902 0.125436 I\n0.800735 0.101410 0.098687 I\n0.199265 0.898590 0.901313 I\n0.300735 0.398590 0.901313 I\n0.715130 0.366069 0.723286 I\n0.952147 0.556474 0.398124 I\n0.396182 0.418282 0.560807 I\n0.885889 0.492098 0.874564 I\n0.103818 0.918282 0.560807 I\n0.699265 0.601410 0.098687 I\n0.215130 0.133931 0.276714 I\n0.452147 0.943526 0.601876 I\n0.603818 0.581718 0.439193 I\n0.896182 0.081718 0.439193 I\n0.547853 0.056474 0.398124 I\n0.284870 0.633931 0.276714 I\n0.614111 0.992098 0.874564 I\n0.531938 0.036224 0.179650 O\n0.386190 0.161632 0.585292 O\n0.053637 0.951227 0.466295 O\n0.613810 0.838368 0.414708 O\n0.388616 0.657383 0.088622 O\n0.911681 0.754338 0.293565 O\n0.913102 0.165963 0.185951 O\n0.413102 0.334037 0.814049 O\n0.064857 0.443487 0.233994 O\n0.451988 0.473516 0.029658 O\n0.730054 0.455678 0.311472 O\n0.435143 0.943487 0.233994 O\n0.564857 0.056513 0.766006 O\n0.844696 0.931861 0.192744 O\n0.769946 0.955678 0.311472 O\n0.234649 0.526213 0.321909 O\n0.155304 0.068139 0.807256 O\n0.734649 0.973787 0.678091 O\n0.446363 0.451227 0.466295 O\n0.646215 0.137452 0.668859 O\n0.508595 0.225607 0.410737 O\n0.548012 0.526484 0.970342 O\n0.621726 0.740988 0.854962 O\n0.935143 0.556513 0.766006 O\n0.946363 0.048773 0.533705 O\n0.968062 0.536224 0.179650 O\n0.121726 0.759012 0.145038 O\n0.086898 0.834037 0.814049 O\n0.185039 0.902156 0.369835 O\n0.344696 0.568139 0.807256 O\n0.284873 0.710850 0.013082 O\n0.113810 0.661632 0.585292 O\n0.269946 0.544322 0.688528 O\n0.818490 0.317350 0.139374 O\n0.588319 0.254338 0.293565 O\n0.088319 0.245662 0.706435 O\n0.181510 0.682650 0.860626 O\n0.031938 0.463776 0.820350 O\n0.655304 0.431861 0.192744 O\n0.008595 0.274393 0.589263 O\n0.111384 0.157383 0.088622 O\n0.230054 0.044322 0.688528 O\n0.048012 0.973516 0.029658 O\n0.715127 0.289150 0.986918 O\n0.991405 0.725607 0.410737 O\n0.491405 0.774393 0.589263 O\n0.215127 0.210850 0.013082 O\n0.553637 0.548773 0.533705 O\n0.878274 0.240988 0.854962 O\n0.681510 0.817350 0.139374 O\n0.951988 0.026484 0.970342 O\n0.853785 0.637452 0.668859 O\n0.378274 0.259012 0.145038 O\n0.784873 0.789150 0.986918 O\n0.814961 0.097844 0.630165 O\n0.265351 0.026213 0.321909 O\n0.411681 0.745662 0.706435 O\n0.468062 0.963776 0.820350 O\n0.318490 0.182650 0.860626 O\n0.685039 0.597844 0.630165 O\n0.586898 0.665963 0.185951 O\n0.886190 0.338368 0.414708 O\n0.765351 0.473787 0.678091 O\n0.314961 0.402156 0.369835 O\n0.888616 0.842617 0.911378 O\n0.353785 0.862548 0.331141 O\n0.146215 0.362548 0.331141 O\n0.611384 0.342617 0.911378 O\n",
            "nsites": 100,
            "nelements": 4,
            "elements": [
                "Ba",
                "V",
                "I",
                "O"
            ],
            "chemical_system": "Ba-I-O-V",
            "density": 4.84950932583319,
            "density_atomic": 0.059257053933543476,
            "volume": 1687.5628024327627,
            "volume_molar": 10.162740737590168,
            "formula_full": "Ba8 V4 I20 O68",
            "formula_reduced": "Ba2VI5O17",
            "formula_anonymous": "AB2C5D17",
            "energy": -572.09812659,
            "energy_per_atom": -5.7209812659,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -518.58212659,
            "band_gap": 2.6429,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0199918,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:58.692000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1197781",
            "created_at": "2022-09-04T14:43:05.146478Z",
            "structure_string": "Ba4 U8 I8 O52\n1.0\n0.000000 -6.995872 0.000000\n-8.028248 0.000000 1.088636\n-0.170429 0.000000 -22.109874\nBa U I O\n4 8 8 52\ndirect\n0.624759 0.133622 0.638994 Ba\n0.124759 0.866378 0.861006 Ba\n0.375241 0.866378 0.361006 Ba\n0.875241 0.133622 0.138994 Ba\n0.825846 0.603669 0.625618 U\n0.325846 0.396331 0.874382 U\n0.174154 0.396331 0.374382 U\n0.674154 0.603669 0.125618 U\n0.804603 0.474987 0.781327 U\n0.304603 0.525013 0.718673 U\n0.195397 0.525013 0.218673 U\n0.695397 0.474987 0.281327 U\n0.827283 0.839656 0.474313 I\n0.327283 0.160344 0.025687 I\n0.172717 0.160344 0.525687 I\n0.672717 0.839656 0.974313 I\n0.327059 0.699406 0.552111 I\n0.827059 0.300594 0.947889 I\n0.672941 0.300594 0.447889 I\n0.172941 0.699406 0.052111 I\n0.921788 0.695773 0.525767 O\n0.421788 0.304227 0.974233 O\n0.078212 0.304227 0.474233 O\n0.578212 0.695773 0.025767 O\n0.574783 0.780452 0.468514 O\n0.074783 0.219548 0.031486 O\n0.425217 0.219548 0.531486 O\n0.925217 0.780452 0.968514 O\n0.818534 0.029863 0.529383 O\n0.318534 0.970137 0.970617 O\n0.181466 0.970137 0.470617 O\n0.681466 0.029863 0.029383 O\n0.190551 0.611239 0.612735 O\n0.690551 0.388761 0.887265 O\n0.809449 0.388761 0.387265 O\n0.309449 0.611239 0.112735 O\n0.548168 0.591671 0.568957 O\n0.048168 0.408329 0.931043 O\n0.451832 0.408329 0.431043 O\n0.951832 0.591671 0.068957 O\n0.355862 0.907440 0.591649 O\n0.855862 0.092560 0.908351 O\n0.644138 0.092560 0.408351 O\n0.144138 0.907440 0.091649 O\n0.853733 0.380322 0.594342 O\n0.353733 0.619678 0.905658 O\n0.146267 0.619678 0.405658 O\n0.646267 0.380322 0.094342 O\n0.786104 0.827589 0.651523 O\n0.286104 0.172411 0.848477 O\n0.213896 0.172411 0.348477 O\n0.713896 0.827589 0.151523 O\n0.617752 0.525982 0.692601 O\n0.117752 0.474018 0.807399 O\n0.382248 0.474018 0.307399 O\n0.882248 0.525982 0.192601 O\n0.819672 0.253839 0.745693 O\n0.319672 0.746161 0.754307 O\n0.180328 0.746161 0.254307 O\n0.680328 0.253839 0.245693 O\n0.792032 0.690236 0.821399 O\n0.292032 0.309764 0.678601 O\n0.207968 0.309764 0.178601 O\n0.707968 0.690236 0.321399 O\n0.486565 0.438063 0.792868 O\n0.986565 0.561937 0.707132 O\n0.513435 0.561937 0.207132 O\n0.013435 0.438063 0.292868 O\n0.514350 0.006068 0.752717 O\n0.014350 0.993932 0.747283 O\n0.485650 0.993932 0.247283 O\n0.985650 0.006068 0.252717 O\n",
            "nsites": 72,
            "nelements": 4,
            "elements": [
                "Ba",
                "U",
                "I",
                "O"
            ],
            "chemical_system": "Ba-I-O-U",
            "density": 5.745000397495276,
            "density_atomic": 0.057920177761130176,
            "volume": 1243.0901075085908,
            "volume_molar": 10.397310562194816,
            "formula_full": "Ba4 U8 I8 O52",
            "formula_reduced": "BaU2I2O13",
            "formula_anonymous": "AB2C2D13",
            "energy": -529.2737180500001,
            "energy_per_atom": -7.351023861805556,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -493.54971805,
            "band_gap": 0.5110000000000001,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 8.0003741,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:58.968000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1227524",
            "created_at": "2022-09-04T14:45:39.826080Z",
            "structure_string": "Ba1 Ti1 I6 O18\n1.0\n5.042593 -5.777488 0.000000\n5.042593 5.777488 0.000000\n-1.576893 0.000000 7.504700\nBa Ti I O\n1 1 6 18\ndirect\n0.621154 0.621154 0.621154 Ba\n0.009297 0.009297 0.009297 Ti\n0.629344 0.841995 0.199568 I\n0.199568 0.629344 0.841995 I\n0.841995 0.199568 0.629344 I\n0.372046 0.161063 0.792873 I\n0.792873 0.372046 0.161063 I\n0.161063 0.792873 0.372046 I\n0.797592 0.834750 0.044247 O\n0.044247 0.797592 0.834750 O\n0.834750 0.044247 0.797592 O\n0.200364 0.165163 0.947861 O\n0.947861 0.200364 0.165163 O\n0.165163 0.947861 0.200364 O\n0.581727 0.600908 0.189078 O\n0.189078 0.581727 0.600908 O\n0.600908 0.189078 0.581727 O\n0.421566 0.404196 0.814327 O\n0.814327 0.421566 0.404196 O\n0.404196 0.814327 0.421566 O\n0.788470 0.886111 0.410661 O\n0.410661 0.788470 0.886111 O\n0.886111 0.410661 0.788470 O\n0.205117 0.106521 0.593560 O\n0.593560 0.205117 0.106521 O\n0.106521 0.593560 0.205117 O\n",
            "nsites": 26,
            "nelements": 4,
            "elements": [
                "Ba",
                "Ti",
                "I",
                "O"
            ],
            "chemical_system": "Ba-I-O-Ti",
            "density": 4.688377730488108,
            "density_atomic": 0.05945892425277347,
            "volume": 437.27666328889603,
            "volume_molar": 10.128236989957141,
            "formula_full": "Ba1 Ti1 I6 O18",
            "formula_reduced": "BaTi(IO3)6",
            "formula_anonymous": "ABC6D18",
            "energy": -143.19181308,
            "energy_per_atom": -5.507377426153846,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -130.82581308,
            "band_gap": 2.7339,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0018733,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:05.641000Z",
            "spacegroup": 146
        }
    ]
}