GET /third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10199
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=10200",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10198",
    "results": [
        {
            "id": "mp-766827",
            "created_at": "2022-09-04T14:42:40.859934Z",
            "structure_string": "Li12 W4 O18\n1.0\n4.456419 4.960327 0.000000\n-4.456419 4.960327 0.000000\n0.000000 3.486369 7.562469\nLi W O\n12 4 18\ndirect\n0.345316 0.983864 0.416077 Li\n0.660296 0.664366 0.418690 Li\n0.001471 0.357181 0.411230 Li\n0.357181 0.001471 0.911230 Li\n0.983864 0.345316 0.916077 Li\n0.664366 0.660296 0.918690 Li\n0.654684 0.016136 0.583923 Li\n0.339704 0.335634 0.581310 Li\n0.998529 0.642819 0.588770 Li\n0.016136 0.654684 0.083923 Li\n0.335634 0.339704 0.081310 Li\n0.642819 0.998529 0.088770 Li\n0.010145 0.989855 0.250000 W\n0.989855 0.010145 0.750000 W\n0.363053 0.636947 0.750000 W\n0.636947 0.363053 0.250000 W\n0.677872 0.651719 0.167547 O\n0.015484 0.300501 0.668976 O\n0.300501 0.015484 0.168976 O\n0.308445 0.981081 0.679300 O\n0.981081 0.308445 0.179300 O\n0.651719 0.677872 0.667547 O\n0.330399 0.669807 0.524638 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.330193 0.669601 0.975362 O\n0.984516 0.699499 0.331024 O\n0.348281 0.322128 0.332453 O\n0.018919 0.691555 0.820700 O\n0.699499 0.984516 0.831024 O\n0.691555 0.018919 0.320700 O\n0.322128 0.348281 0.832453 O\n0.669601 0.330193 0.475362 O\n0.669807 0.330399 0.024638 O\n",
            "nsites": 34,
            "nelements": 3,
            "elements": [
                "Li",
                "W",
                "O"
            ],
            "chemical_system": "Li-O-W",
            "density": 5.496244001073679,
            "density_atomic": 0.10169251526738096,
            "volume": 334.34122374300136,
            "volume_molar": 5.921911503679436,
            "formula_full": "Li12 W4 O18",
            "formula_reduced": "Li6W2O9",
            "formula_anonymous": "A2B6C9",
            "energy": -242.35115018,
            "energy_per_atom": -7.127975005294117,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -212.23315018,
            "band_gap": 2.6091,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0004905,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:52.368000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-672248",
            "created_at": "2022-09-04T14:43:16.458539Z",
            "structure_string": "Ta2 As2 P2 Cl26\n1.0\n5.207384 -8.163210 0.000000\n5.207384 8.163210 0.000000\n0.000000 0.000000 12.088625\nTa As P Cl\n2 2 2 26\ndirect\n0.795890 0.204110 0.997530 Ta\n0.204110 0.795890 0.497530 Ta\n0.545972 0.454028 0.846137 As\n0.454028 0.545972 0.346137 As\n0.142363 0.857637 0.033323 P\n0.857637 0.142363 0.533323 P\n0.242155 0.065161 0.092164 Cl\n0.323556 0.676444 0.608833 Cl\n0.702806 0.622922 0.366499 Cl\n0.553133 0.446867 0.662536 Cl\n0.015254 0.306727 0.110638 Cl\n0.934839 0.757845 0.092164 Cl\n0.257040 0.742960 0.081726 Cl\n0.984746 0.693273 0.610638 Cl\n0.065161 0.242155 0.592164 Cl\n0.898153 0.424097 0.881501 Cl\n0.693273 0.984746 0.110638 Cl\n0.424097 0.898153 0.381501 Cl\n0.377078 0.297194 0.366499 Cl\n0.861001 0.138999 0.371919 Cl\n0.297194 0.377078 0.866499 Cl\n0.138999 0.861001 0.871919 Cl\n0.622922 0.702806 0.866499 Cl\n0.757845 0.934839 0.592164 Cl\n0.085456 0.914544 0.382693 Cl\n0.914544 0.085456 0.882693 Cl\n0.446867 0.553133 0.162536 Cl\n0.306727 0.015254 0.610638 Cl\n0.575903 0.101847 0.881501 Cl\n0.742960 0.257040 0.581726 Cl\n0.676444 0.323556 0.108833 Cl\n0.101847 0.575903 0.381501 Cl\n",
            "nsites": 32,
            "nelements": 4,
            "elements": [
                "Ta",
                "As",
                "P",
                "Cl"
            ],
            "chemical_system": "As-Cl-P-Ta",
            "density": 2.4162269625142887,
            "density_atomic": 0.03113597742951789,
            "volume": 1027.7499742038929,
            "volume_molar": 19.341421908569412,
            "formula_full": "Ta2 As2 P2 Cl26",
            "formula_reduced": "TaAsPCl13",
            "formula_anonymous": "ABCD13",
            "energy": -137.94043517,
            "energy_per_atom": -4.3106385990625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -121.97643517,
            "band_gap": 2.6094,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0004816,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:01.916000Z",
            "spacegroup": 36
        },
        {
            "id": "mp-1226781",
            "created_at": "2022-09-04T14:39:14.567646Z",
            "structure_string": "Co2 H30 N12 Cl4 O4\n1.0\n5.438010 4.528733 -0.481448\n5.438010 -4.528733 -0.481448\n0.033246 0.000000 -11.177251\nCo H N Cl O\n2 30 12 4 4\ndirect\n0.714387 0.283980 0.250364 Co\n0.283980 0.714387 0.750364 Co\n0.865825 0.239449 0.028939 H\n0.759184 0.136388 0.473990 H\n0.136388 0.759184 0.973990 H\n0.239449 0.865825 0.528939 H\n0.039482 0.418489 0.282703 H\n0.577815 0.960725 0.221649 H\n0.960725 0.577815 0.721649 H\n0.418489 0.039482 0.782703 H\n0.916581 0.555643 0.175309 H\n0.439200 0.089888 0.326265 H\n0.089888 0.439200 0.826265 H\n0.555643 0.916581 0.675309 H\n0.845568 0.577300 0.317935 H\n0.421261 0.153933 0.181361 H\n0.153933 0.421261 0.681361 H\n0.577300 0.845568 0.817936 H\n0.726124 0.452591 0.033974 H\n0.545947 0.275184 0.466158 H\n0.275184 0.545947 0.966158 H\n0.452591 0.726124 0.533974 H\n0.627262 0.258701 0.028859 H\n0.740467 0.374148 0.471060 H\n0.374148 0.740467 0.971060 H\n0.258701 0.627262 0.528859 H\n0.954298 0.990320 0.328477 H\n0.990320 0.954298 0.828477 H\n0.058105 0.102938 0.212626 H\n0.102938 0.058105 0.712626 H\n0.905776 0.962781 0.186201 H\n0.962781 0.905776 0.686201 H\n0.904938 0.478871 0.256637 N\n0.517101 0.096672 0.244901 N\n0.096672 0.517101 0.744901 N\n0.478871 0.904938 0.756637 N\n0.933492 0.059180 0.245252 N\n0.059180 0.933492 0.745252 N\n0.735734 0.310933 0.063786 N\n0.688466 0.265184 0.436786 N\n0.265184 0.688466 0.936786 N\n0.310933 0.735734 0.563786 N\n0.499228 0.501244 0.251125 N\n0.501244 0.499228 0.751125 N\n0.214879 0.206368 0.482977 Cl\n0.808919 0.803791 0.030985 Cl\n0.803791 0.808919 0.530985 Cl\n0.206368 0.214879 0.982977 Cl\n0.503874 0.635245 0.316116 O\n0.365056 0.499083 0.186566 O\n0.499083 0.365056 0.686566 O\n0.635245 0.503874 0.816116 O\n",
            "nsites": 52,
            "nelements": 5,
            "elements": [
                "Co",
                "H",
                "N",
                "Cl",
                "O"
            ],
            "chemical_system": "Cl-Co-H-N-O",
            "density": 1.5748810697483118,
            "density_atomic": 0.09447915643133085,
            "volume": 550.3859471670297,
            "volume_molar": 6.374041627241877,
            "formula_full": "Co2 H30 N12 Cl4 O4",
            "formula_reduced": "CoH15N6(ClO)2",
            "formula_anonymous": "AB2C2D6E15",
            "energy": -276.6017857,
            "energy_per_atom": -5.319265109615385,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -263.7897857,
            "band_gap": 2.6095,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0044197,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:35.830000Z",
            "spacegroup": 9
        },
        {
            "id": "mp-852009",
            "created_at": "2022-09-04T14:45:12.981253Z",
            "structure_string": "Nb4 Al4 O16\n1.0\n1.901700 6.107348 0.000000\n-1.901700 6.107348 0.000000\n0.000000 3.839715 12.645841\nNb Al O\n4 4 16\ndirect\n0.190201 0.190201 0.365725 Nb\n0.891768 0.891768 0.865278 Nb\n0.809799 0.809799 0.634275 Nb\n0.108232 0.108232 0.134722 Nb\n0.898373 0.898373 0.344189 Al\n0.193912 0.193912 0.846998 Al\n0.101627 0.101627 0.655811 Al\n0.806088 0.806088 0.153002 Al\n0.862222 0.862222 0.491735 O\n0.257551 0.257551 0.676912 O\n0.361869 0.361869 0.349116 O\n0.638131 0.638131 0.650884 O\n0.742449 0.742449 0.323088 O\n0.937021 0.937021 0.189076 O\n0.062979 0.062979 0.810924 O\n0.129251 0.129251 0.508522 O\n0.862228 0.862228 0.008831 O\n0.939348 0.939348 0.683169 O\n0.060652 0.060652 0.316831 O\n0.265268 0.265268 0.170651 O\n0.350373 0.350373 0.851730 O\n0.649627 0.649627 0.148270 O\n0.734732 0.734732 0.829349 O\n0.137772 0.137772 0.991169 O\n",
            "nsites": 24,
            "nelements": 3,
            "elements": [
                "Nb",
                "Al",
                "O"
            ],
            "chemical_system": "Al-Nb-O",
            "density": 4.157997573182261,
            "density_atomic": 0.08170316030779147,
            "volume": 293.7462872866533,
            "volume_molar": 7.370756207365102,
            "formula_full": "Nb4 Al4 O16",
            "formula_reduced": "NbAlO4",
            "formula_anonymous": "ABC4",
            "energy": -210.75832979,
            "energy_per_atom": -8.781597074583333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -199.76632979,
            "band_gap": 2.6097,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 2.4e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:53.118000Z",
            "spacegroup": 8
        },
        {
            "id": "mp-1521990",
            "created_at": "2022-09-04T14:40:15.133014Z",
            "structure_string": "K1 Sm1 Hf1 Zr1 O6\n1.0\n0.000000 -4.142302 -4.142302\n4.142302 -0.000000 -4.142302\n4.142302 -4.142302 -0.000000\nK Sm Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751897 0.248103 0.248103 O\n0.248103 0.751897 0.751897 O\n0.751897 0.248103 0.751897 O\n0.248103 0.751897 0.248103 O\n0.751897 0.751897 0.248103 O\n0.248103 0.248103 0.751897 O\n",
            "nsites": 10,
            "nelements": 5,
            "elements": [
                "K",
                "Sm",
                "Hf",
                "Zr",
                "O"
            ],
            "chemical_system": "Hf-K-O-Sm-Zr",
            "density": 6.485131685131749,
            "density_atomic": 0.07034686189710579,
            "volume": 142.15275181182488,
            "volume_molar": 8.560638808321546,
            "formula_full": "K1 Sm1 Hf1 Zr1 O6",
            "formula_reduced": "KSmHfZrO6",
            "formula_anonymous": "ABCDE6",
            "energy": -88.29040926000002,
            "energy_per_atom": -8.829040926000001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -84.16840926,
            "band_gap": 2.6097,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:54.487000Z",
            "spacegroup": 216
        },
        {
            "id": "mp-1522542",
            "created_at": "2022-09-04T14:48:22.924487Z",
            "structure_string": "Ba1 Hf1 Zr1 Sn1 O6\n1.0\n0.000000 -4.200266 -4.200266\n4.200266 0.000000 -4.200266\n4.200266 -4.200266 0.000000\nBa Hf Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Sn\n0.751840 0.248160 0.248160 O\n0.248160 0.751840 0.751840 O\n0.751840 0.248160 0.751840 O\n0.248160 0.751840 0.248160 O\n0.751840 0.751840 0.248160 O\n0.248160 0.248160 0.751840 O\n",
            "nsites": 10,
            "nelements": 5,
            "elements": [
                "Ba",
                "Hf",
                "Zr",
                "Sn",
                "O"
            ],
            "chemical_system": "Ba-Hf-O-Sn-Zr",
            "density": 6.966308371738099,
            "density_atomic": 0.06747449141994158,
            "volume": 148.20415522308886,
            "volume_molar": 8.925062839703303,
            "formula_full": "Ba1 Hf1 Zr1 Sn1 O6",
            "formula_reduced": "BaHfZrSnO6",
            "formula_anonymous": "ABCDE6",
            "energy": -86.50415247,
            "energy_per_atom": -8.650415247,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -82.38215247,
            "band_gap": 2.6097,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:39:15.220000Z",
            "spacegroup": 216
        },
        {
            "id": "mp-754302",
            "created_at": "2022-09-04T14:40:10.673675Z",
            "structure_string": "Dy4 Zr4 O14\n1.0\n0.000000 5.293411 5.293411\n5.293411 0.000000 5.293411\n5.293411 5.293411 0.000000\nDy Zr O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n0.216108 0.783892 0.783892 O\n0.216108 0.216108 0.783892 O\n0.783892 0.216108 0.783892 O\n0.783892 0.783892 0.216108 O\n0.216108 0.783892 0.216108 O\n0.466108 0.033892 0.033892 O\n0.783892 0.216108 0.216108 O\n0.033892 0.466108 0.033892 O\n0.466108 0.033892 0.466108 O\n0.466108 0.466108 0.033892 O\n0.033892 0.033892 0.466108 O\n0.033892 0.466108 0.466108 O\n",
            "nsites": 22,
            "nelements": 3,
            "elements": [
                "Dy",
                "Zr",
                "O"
            ],
            "chemical_system": "Dy-O-Zr",
            "density": 6.934963207647262,
            "density_atomic": 0.07416275225926222,
            "volume": 296.64486996236593,
            "volume_molar": 8.120168921114834,
            "formula_full": "Dy4 Zr4 O14",
            "formula_reduced": "Dy2Zr2O7",
            "formula_anonymous": "A2B2C7",
            "energy": -206.95828724,
            "energy_per_atom": -9.407194874545455,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -197.34028724,
            "band_gap": 2.609700000000001,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0004256,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:48.648000Z",
            "spacegroup": 227
        },
        {
            "id": "mp-39843",
            "created_at": "2022-09-04T14:40:06.064145Z",
            "structure_string": "K8 Na4 V4 O4 F20\n1.0\n1.736404 4.910619 3.007868\n-10.363407 0.000095 5.984292\n3.417393 -4.832467 5.920072\nK Na V O F\n8 4 4 4 20\ndirect\n0.499997 0.499981 0.255444 K\n0.000010 0.749959 0.755601 K\n0.500001 0.000026 0.255404 K\n0.000015 0.249975 0.755540 K\n0.500001 0.499971 0.755434 K\n0.000013 0.749977 0.255474 K\n0.500004 0.000019 0.755503 K\n0.000018 0.249979 0.255510 K\n0.999999 0.499976 0.502756 Na\n0.500003 0.749978 0.002589 Na\n0.000010 0.000004 0.502759 Na\n0.500004 0.249978 0.002539 Na\n0.999982 0.499927 0.017960 V\n0.499965 0.750037 0.517288 V\n0.000047 0.000057 0.017962 V\n0.500041 0.249914 0.517268 V\n0.999990 0.499979 0.219188 O\n0.499998 0.750021 0.718606 O\n0.999991 0.000103 0.219182 O\n0.499998 0.249974 0.718552 O\n0.999964 0.499994 0.774727 F\n0.499995 0.750006 0.274173 F\n0.000010 0.000210 0.774823 F\n0.500010 0.249993 0.274062 F\n0.730389 0.634035 0.493454 F\n0.231085 0.884343 0.994215 F\n0.730480 0.133997 0.493477 F\n0.231103 0.384305 0.994214 F\n0.730382 0.365942 0.493443 F\n0.231060 0.615610 0.994271 F\n0.730401 0.866021 0.493464 F\n0.231189 0.115708 0.994245 F\n0.269532 0.634041 0.493521 F\n0.768929 0.884346 0.994223 F\n0.269540 0.134004 0.493484 F\n0.768877 0.384233 0.994219 F\n0.269631 0.365943 0.493447 F\n0.768930 0.615611 0.994286 F\n0.269540 0.866146 0.493476 F\n0.768869 0.115679 0.994218 F\n",
            "nsites": 40,
            "nelements": 5,
            "elements": [
                "K",
                "Na",
                "V",
                "O",
                "F"
            ],
            "chemical_system": "F-K-Na-O-V",
            "density": 2.900454025981412,
            "density_atomic": 0.06638412079835733,
            "volume": 602.553736028237,
            "volume_molar": 9.071658534564818,
            "formula_full": "K8 Na4 V4 O4 F20",
            "formula_reduced": "K2NaVOF5",
            "formula_anonymous": "ABCD2E5",
            "energy": -229.84633414,
            "energy_per_atom": -5.7461583535,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -211.05833414,
            "band_gap": 2.6098000000000003,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 4.01e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:52.706000Z",
            "spacegroup": 107
        },
        {
            "id": "mp-762279",
            "created_at": "2022-09-04T14:48:16.526555Z",
            "structure_string": "K2 Ti8 O17\n1.0\n1.903612 7.957318 0.000000\n-1.903612 7.957318 0.000000\n0.000000 1.199870 12.049331\nK Ti O\n2 8 17\ndirect\n0.444482 0.444482 0.804839 K\n0.555518 0.555518 0.195161 K\n0.890155 0.890155 0.070814 Ti\n0.848756 0.848756 0.327556 Ti\n0.805006 0.805006 0.575661 Ti\n0.757296 0.757296 0.831616 Ti\n0.242704 0.242704 0.168384 Ti\n0.194994 0.194994 0.424339 Ti\n0.151244 0.151244 0.672444 Ti\n0.109845 0.109845 0.929186 Ti\n0.935180 0.935180 0.218247 O\n0.891831 0.891831 0.462684 O\n0.847058 0.847058 0.710833 O\n0.828582 0.828582 0.936448 O\n0.363594 0.363594 0.084825 O\n0.314407 0.314407 0.321785 O\n0.272035 0.272035 0.567863 O\n0.227402 0.227402 0.818850 O\n0.772598 0.772598 0.181150 O\n0.727965 0.727965 0.432137 O\n0.685593 0.685593 0.678215 O\n0.636406 0.636406 0.915175 O\n0.171418 0.171418 0.063552 O\n0.152942 0.152942 0.289167 O\n0.108169 0.108169 0.537316 O\n0.064820 0.064820 0.781753 O\n0.000000 0.000000 0.000000 O\n",
            "nsites": 27,
            "nelements": 3,
            "elements": [
                "K",
                "Ti",
                "O"
            ],
            "chemical_system": "K-O-Ti",
            "density": 3.3349360331739795,
            "density_atomic": 0.07396490191220101,
            "volume": 365.038001835654,
            "volume_molar": 8.141889740012767,
            "formula_full": "K2 Ti8 O17",
            "formula_reduced": "K2Ti8O17",
            "formula_anonymous": "A2B8C17",
            "energy": -240.59840287,
            "energy_per_atom": -8.911051958148148,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -228.91940287,
            "band_gap": 2.6099,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0005253,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:47.458000Z",
            "spacegroup": 12
        },
        {
            "id": "mp-1205081",
            "created_at": "2022-09-04T14:41:06.691931Z",
            "structure_string": "Ba12 Ga4 Se16 Cl4\n1.0\n8.892455 0.000000 0.000000\n0.000000 10.007638 0.000000\n0.000000 0.000000 12.946745\nBa Ga Se Cl\n12 4 16 4\ndirect\n0.582627 0.750000 0.009090 Ba\n0.917373 0.750000 0.509090 Ba\n0.417373 0.250000 0.990910 Ba\n0.082627 0.250000 0.490910 Ba\n0.922810 0.480290 0.830107 Ba\n0.577190 0.019710 0.330107 Ba\n0.077190 0.980290 0.169893 Ba\n0.422810 0.519710 0.669893 Ba\n0.077190 0.519710 0.169893 Ba\n0.422810 0.980290 0.669893 Ba\n0.922810 0.019710 0.830107 Ba\n0.577190 0.480290 0.330107 Ba\n0.186804 0.750000 0.890653 Ga\n0.313196 0.750000 0.390653 Ga\n0.813196 0.250000 0.109347 Ga\n0.686804 0.250000 0.609347 Ga\n0.686779 0.456103 0.075902 Se\n0.813221 0.043897 0.575902 Se\n0.313221 0.956103 0.924098 Se\n0.186779 0.543897 0.424098 Se\n0.313221 0.543897 0.924098 Se\n0.186779 0.956103 0.424098 Se\n0.686779 0.043897 0.075902 Se\n0.813221 0.456103 0.575902 Se\n0.360922 0.750000 0.206109 Se\n0.139078 0.750000 0.706109 Se\n0.639078 0.250000 0.793891 Se\n0.860922 0.250000 0.293891 Se\n0.958997 0.750000 0.994008 Se\n0.541003 0.750000 0.494008 Se\n0.041003 0.250000 0.005992 Se\n0.458997 0.250000 0.505992 Se\n0.661336 0.750000 0.771201 Cl\n0.838664 0.750000 0.271201 Cl\n0.338664 0.250000 0.228799 Cl\n0.161336 0.250000 0.728799 Cl\n",
            "nsites": 36,
            "nelements": 4,
            "elements": [
                "Ba",
                "Ga",
                "Se",
                "Cl"
            ],
            "chemical_system": "Ba-Cl-Ga-Se",
            "density": 4.802182583086464,
            "density_atomic": 0.031245583756610063,
            "volume": 1152.162823406496,
            "volume_molar": 19.273574169424837,
            "formula_full": "Ba12 Ga4 Se16 Cl4",
            "formula_reduced": "Ba3GaSe4Cl",
            "formula_anonymous": "ABC3D4",
            "energy": -171.55514489,
            "energy_per_atom": -4.765420691388889,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -161.54714489,
            "band_gap": 2.6100000000000003,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.001065,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:17.745000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1196062",
            "created_at": "2022-09-04T14:39:26.016522Z",
            "structure_string": "Ca30 I12 O72\n1.0\n18.515679 -4.887817 0.000000\n18.515679 4.887817 0.000000\n17.225380 0.000000 8.367043\nCa I O\n30 12 72\ndirect\n0.305815 0.974719 0.660906 Ca\n0.660906 0.305815 0.974719 Ca\n0.974719 0.660906 0.305815 Ca\n0.160906 0.474719 0.805815 Ca\n0.805815 0.160906 0.474719 Ca\n0.474719 0.805815 0.160906 Ca\n0.694185 0.025281 0.339094 Ca\n0.339094 0.694185 0.025281 Ca\n0.025281 0.339094 0.694185 Ca\n0.839094 0.525281 0.194185 Ca\n0.194185 0.839094 0.525281 Ca\n0.525281 0.194185 0.839094 Ca\n0.098170 0.771043 0.482390 Ca\n0.482390 0.098170 0.771043 Ca\n0.771043 0.482390 0.098170 Ca\n0.982390 0.271043 0.598170 Ca\n0.598170 0.982390 0.271043 Ca\n0.271043 0.598170 0.982390 Ca\n0.901830 0.228957 0.517610 Ca\n0.517610 0.901830 0.228957 Ca\n0.228957 0.517610 0.901830 Ca\n0.017610 0.728957 0.401830 Ca\n0.401830 0.017610 0.728957 Ca\n0.728957 0.401830 0.017610 Ca\n0.396781 0.396781 0.396781 Ca\n0.896781 0.896781 0.896781 Ca\n0.603219 0.603219 0.603219 Ca\n0.103219 0.103219 0.103219 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.923142 0.576858 0.250000 I\n0.250000 0.923142 0.576858 I\n0.576858 0.250000 0.923142 I\n0.750000 0.076858 0.423142 I\n0.423142 0.750000 0.076858 I\n0.076858 0.423142 0.750000 I\n0.339159 0.339159 0.339159 I\n0.839159 0.839159 0.839159 I\n0.660841 0.660841 0.660841 I\n0.160841 0.160841 0.160841 I\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.272126 0.086904 0.466787 O\n0.466787 0.272126 0.086904 O\n0.086904 0.466787 0.272126 O\n0.966787 0.586904 0.772126 O\n0.772126 0.966787 0.586904 O\n0.586904 0.772126 0.966787 O\n0.727874 0.913096 0.533213 O\n0.533213 0.727874 0.913096 O\n0.913096 0.533213 0.727874 O\n0.033213 0.413096 0.227874 O\n0.227874 0.033213 0.413096 O\n0.413096 0.227874 0.033213 O\n0.510819 0.305466 0.626846 O\n0.626846 0.510819 0.305466 O\n0.305466 0.626846 0.510819 O\n0.126846 0.805466 0.010819 O\n0.010819 0.126846 0.805466 O\n0.805466 0.010819 0.126846 O\n0.489181 0.694534 0.373154 O\n0.373154 0.489181 0.694534 O\n0.694534 0.373154 0.489181 O\n0.873154 0.194534 0.989181 O\n0.989181 0.873154 0.194534 O\n0.194534 0.989181 0.873154 O\n0.189502 0.268138 0.506364 O\n0.506364 0.189502 0.268138 O\n0.268138 0.506364 0.189502 O\n0.006364 0.768138 0.689502 O\n0.689502 0.006364 0.768138 O\n0.768138 0.689502 0.006364 O\n0.810498 0.731862 0.493636 O\n0.493636 0.810498 0.731862 O\n0.731862 0.493636 0.810498 O\n0.993636 0.231862 0.310498 O\n0.310498 0.993636 0.231862 O\n0.231862 0.310498 0.993636 O\n0.180164 0.480546 0.418938 O\n0.418938 0.180164 0.480546 O\n0.480546 0.418938 0.180164 O\n0.918938 0.980546 0.680164 O\n0.680164 0.918938 0.980546 O\n0.980546 0.680164 0.918938 O\n0.819836 0.519454 0.581062 O\n0.581062 0.819836 0.519454 O\n0.519454 0.581062 0.819836 O\n0.081062 0.019454 0.319836 O\n0.319836 0.081062 0.019454 O\n0.019454 0.319836 0.081062 O\n0.189442 0.272963 0.713135 O\n0.713135 0.189442 0.272963 O\n0.272963 0.713135 0.189442 O\n0.213135 0.772963 0.689442 O\n0.689442 0.213135 0.772963 O\n0.772963 0.689442 0.213135 O\n0.810558 0.727037 0.286865 O\n0.286865 0.810558 0.727037 O\n0.727037 0.286865 0.810558 O\n0.786865 0.227037 0.310558 O\n0.310558 0.786865 0.227037 O\n0.227037 0.310558 0.786865 O\n0.170692 0.554541 0.525289 O\n0.525289 0.170692 0.554541 O\n0.554541 0.525289 0.170692 O\n0.025289 0.054541 0.670692 O\n0.670692 0.025289 0.054541 O\n0.054541 0.670692 0.025289 O\n0.829308 0.445459 0.474711 O\n0.474711 0.829308 0.445459 O\n0.445459 0.474711 0.829308 O\n0.974711 0.945459 0.329308 O\n0.329308 0.974711 0.945459 O\n0.945459 0.329308 0.974711 O\n",
            "nsites": 114,
            "nelements": 3,
            "elements": [
                "Ca",
                "I",
                "O"
            ],
            "chemical_system": "Ca-I-O",
            "density": 4.2511377048976176,
            "density_atomic": 0.07527456842759933,
            "volume": 1514.4557103591715,
            "volume_molar": 8.000232861902386,
            "formula_full": "Ca30 I12 O72",
            "formula_reduced": "Ca5(IO6)2",
            "formula_anonymous": "A2B5C12",
            "energy": -703.5592042500001,
            "energy_per_atom": -6.1715719671052645,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -654.09520425,
            "band_gap": 2.6102000000000003,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0093021,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:25.884000Z",
            "spacegroup": 167
        },
        {
            "id": "mp-1221247",
            "created_at": "2022-09-04T14:41:17.986802Z",
            "structure_string": "Na3 Er1 Ti2 Nb2 O12\n1.0\n5.413928 0.000000 0.000000\n0.066195 5.579402 0.000000\n0.006823 0.020217 7.758564\nNa Er Ti Nb O\n3 1 2 2 12\ndirect\n0.488887 0.535793 0.748840 Na\n0.006249 0.026849 0.749360 Na\n0.508806 0.461150 0.249874 Na\n0.988136 0.931182 0.250243 Er\n0.489793 0.983949 0.007711 Ti\n0.002317 0.479174 0.492488 Ti\n0.492907 0.995336 0.511447 Nb\n0.003417 0.477746 0.988641 Nb\n0.205276 0.802671 0.973686 O\n0.294190 0.303177 0.538718 O\n0.806793 0.207587 0.443875 O\n0.719311 0.732818 0.055049 O\n0.803450 0.205778 0.057050 O\n0.723234 0.729358 0.445702 O\n0.203334 0.800509 0.527346 O\n0.300462 0.299811 0.959792 O\n0.570689 0.982365 0.753266 O\n0.915701 0.484615 0.747167 O\n0.397269 0.027581 0.246384 O\n0.079779 0.532549 0.253362 O\n",
            "nsites": 20,
            "nelements": 5,
            "elements": [
                "Na",
                "Er",
                "Ti",
                "Nb",
                "O"
            ],
            "chemical_system": "Er-Na-Nb-O-Ti",
            "density": 5.02902686139649,
            "density_atomic": 0.08533919053783887,
            "volume": 234.3589138114935,
            "volume_molar": 7.05671183666761,
            "formula_full": "Na3 Er1 Ti2 Nb2 O12",
            "formula_reduced": "Na3ErTi2Nb2O12",
            "formula_anonymous": "AB2C2D3E12",
            "energy": -166.65903109,
            "energy_per_atom": -8.332951554500001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -158.41503109,
            "band_gap": 2.6103,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 7e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:10.601000Z",
            "spacegroup": 1
        }
    ]
}