GET /third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12108
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=12109",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12107",
    "results": [
        {
            "id": "mp-1181222",
            "created_at": "2022-09-04T14:47:00.530267Z",
            "structure_string": "Ge4 H16\n1.0\n7.908876 0.000000 0.000000\n0.000000 8.732821 0.000000\n0.000000 0.000000 4.844175\nGe H\n4 16\ndirect\n0.508438 0.856142 0.148609 Ge\n0.991562 0.143858 0.648609 Ge\n0.008438 0.643858 0.851391 Ge\n0.491562 0.356142 0.351391 Ge\n0.374837 0.823265 0.369540 H\n0.125163 0.176735 0.869540 H\n0.874837 0.676735 0.630460 H\n0.625163 0.323265 0.130460 H\n0.673106 0.902815 0.291504 H\n0.826894 0.097185 0.791504 H\n0.173106 0.597185 0.708496 H\n0.326894 0.402815 0.208496 H\n0.537963 0.710940 0.977251 H\n0.962037 0.289060 0.477251 H\n0.037963 0.789060 0.022749 H\n0.462037 0.210940 0.522749 H\n0.451446 0.986410 0.958181 H\n0.048554 0.013590 0.458181 H\n0.951446 0.513590 0.041819 H\n0.548554 0.486410 0.541819 H\n",
            "nsites": 20,
            "nelements": 2,
            "elements": [
                "Ge",
                "H"
            ],
            "chemical_system": "Ge-H",
            "density": 1.5221427117604498,
            "density_atomic": 0.05977792651555997,
            "volume": 334.5716582323088,
            "volume_molar": 10.074188100907882,
            "formula_full": "Ge4 H16",
            "formula_reduced": "GeH4",
            "formula_anonymous": "AB4",
            "energy": -73.52686085,
            "energy_per_atom": -3.6763430425,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -70.66286085,
            "band_gap": 5.9261,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0018558,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:46.046000Z",
            "spacegroup": 19
        },
        {
            "id": "mp-560399",
            "created_at": "2022-09-04T14:43:19.306859Z",
            "structure_string": "Na1 Mg1 F3\n1.0\n3.950839 0.000000 0.000000\n0.000000 3.950839 0.000000\n0.000000 0.000000 3.950839\nNa Mg F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
            "nsites": 5,
            "nelements": 3,
            "elements": [
                "Na",
                "Mg",
                "F"
            ],
            "chemical_system": "F-Mg-Na",
            "density": 2.8081718429533926,
            "density_atomic": 0.08107780969941883,
            "volume": 61.66915483455445,
            "volume_molar": 7.4276066192784285,
            "formula_full": "Na1 Mg1 F3",
            "formula_reduced": "NaMgF3",
            "formula_anonymous": "ABC3",
            "energy": -25.94859186,
            "energy_per_atom": -5.189718372,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -24.56259186,
            "band_gap": 5.926200000000001,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002246,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:09.762000Z",
            "spacegroup": 221
        },
        {
            "id": "mp-8232",
            "created_at": "2022-09-04T14:43:06.420287Z",
            "structure_string": "Ba2 Zr2 F12\n1.0\n3.891183 -5.768594 0.000000\n3.891183 5.768594 0.000000\n0.000000 0.000000 5.613543\nBa Zr F\n2 2 12\ndirect\n0.250000 0.750000 0.555598 Ba\n0.750000 0.250000 0.444402 Ba\n0.750000 0.750000 0.000000 Zr\n0.250000 0.250000 0.000000 Zr\n0.181327 0.431940 0.250466 F\n0.318673 0.068060 0.250466 F\n0.431940 0.181327 0.749534 F\n0.068060 0.318673 0.749534 F\n0.570103 0.429897 0.149930 F\n0.929897 0.070103 0.149930 F\n0.429897 0.570103 0.850070 F\n0.070103 0.929897 0.850070 F\n0.931940 0.681327 0.250466 F\n0.568060 0.818673 0.250466 F\n0.681327 0.931940 0.749534 F\n0.818673 0.568060 0.749534 F\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Ba",
                "Zr",
                "F"
            ],
            "chemical_system": "Ba-F-Zr",
            "density": 4.514124228721463,
            "density_atomic": 0.06348941178878968,
            "volume": 252.01052504986535,
            "volume_molar": 9.485267842823719,
            "formula_full": "Ba2 Zr2 F12",
            "formula_reduced": "BaZrF6",
            "formula_anonymous": "ABC6",
            "energy": -109.95970224,
            "energy_per_atom": -6.87248139,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -104.41570224,
            "band_gap": 5.927300000000001,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.35e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:58.439000Z",
            "spacegroup": 67
        },
        {
            "id": "mp-555065",
            "created_at": "2022-09-04T14:42:27.823294Z",
            "structure_string": "Li2 Er2 P8 O24\n1.0\n3.556280 8.181498 0.000000\n-3.556280 8.181498 0.000000\n0.000000 5.646340 7.795798\nLi Er P O\n2 2 8 24\ndirect\n0.706566 0.293434 0.750000 Li\n0.293434 0.706566 0.250000 Li\n0.203226 0.796774 0.750000 Er\n0.796774 0.203226 0.250000 Er\n0.003592 0.705794 0.193118 P\n0.586430 0.687020 0.883731 P\n0.294206 0.996408 0.306882 P\n0.413570 0.312980 0.116269 P\n0.996408 0.294206 0.806882 P\n0.687020 0.586430 0.383731 P\n0.312980 0.413570 0.616269 P\n0.705794 0.003592 0.693118 P\n0.151208 0.990219 0.275234 O\n0.563507 0.568322 0.072031 O\n0.822888 0.667691 0.348228 O\n0.436493 0.431678 0.927969 O\n0.176630 0.600864 0.684389 O\n0.756974 0.991904 0.521991 O\n0.431678 0.436493 0.427969 O\n0.332309 0.177112 0.151772 O\n0.991904 0.756974 0.021991 O\n0.472429 0.216472 0.734051 O\n0.527571 0.783528 0.265949 O\n0.990219 0.151208 0.775234 O\n0.667691 0.822888 0.848228 O\n0.783528 0.527571 0.765949 O\n0.243026 0.008096 0.478009 O\n0.568322 0.563507 0.572031 O\n0.216472 0.472429 0.234051 O\n0.177112 0.332309 0.651772 O\n0.823370 0.399136 0.315611 O\n0.848792 0.009781 0.724766 O\n0.008096 0.243026 0.978009 O\n0.009781 0.848792 0.224766 O\n0.600864 0.176630 0.184389 O\n0.399136 0.823370 0.815611 O\n",
            "nsites": 36,
            "nelements": 4,
            "elements": [
                "Li",
                "Er",
                "P",
                "O"
            ],
            "chemical_system": "Er-Li-O-P",
            "density": 3.5878450459189675,
            "density_atomic": 0.07935661815941818,
            "volume": 453.6483639925306,
            "volume_molar": 7.58870639862982,
            "formula_full": "Li2 Er2 P8 O24",
            "formula_reduced": "LiEr(PO3)4",
            "formula_anonymous": "ABC4D12",
            "energy": -280.42395063,
            "energy_per_atom": -7.789554184166666,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -263.93595063,
            "band_gap": 5.9275,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0015938,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:53.455000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-1212860",
            "created_at": "2022-09-04T14:41:29.868557Z",
            "structure_string": "Dy2 Zr2 F14\n1.0\n0.000000 -5.726337 0.000000\n-5.975351 0.000000 1.339351\n-0.079908 0.000000 -8.322110\nDy Zr F\n2 2 14\ndirect\n0.697388 0.654742 0.683661 Dy\n0.197388 0.345258 0.316339 Dy\n0.707210 0.811516 0.223688 Zr\n0.207210 0.188484 0.776312 Zr\n0.891019 0.455524 0.477901 F\n0.391019 0.544476 0.522099 F\n0.427804 0.924454 0.768329 F\n0.927804 0.075546 0.231671 F\n0.944729 0.957030 0.759180 F\n0.444729 0.042970 0.240820 F\n0.993407 0.457379 0.786631 F\n0.493407 0.542621 0.213369 F\n0.702361 0.754056 0.974242 F\n0.202361 0.245944 0.025758 F\n0.709375 0.859701 0.473794 F\n0.209375 0.140299 0.526206 F\n0.503068 0.379489 0.781441 F\n0.003068 0.620511 0.218559 F\n",
            "nsites": 18,
            "nelements": 3,
            "elements": [
                "Dy",
                "Zr",
                "F"
            ],
            "chemical_system": "Dy-F-Zr",
            "density": 4.500494070627931,
            "density_atomic": 0.06307612910693489,
            "volume": 285.3694456976593,
            "volume_molar": 9.54741650330267,
            "formula_full": "Dy2 Zr2 F14",
            "formula_reduced": "DyZrF7",
            "formula_anonymous": "ABC7",
            "energy": -129.30012948,
            "energy_per_atom": -7.183340526666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -122.83212948,
            "band_gap": 5.9275,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0008853,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:24.347000Z",
            "spacegroup": 4
        },
        {
            "id": "mp-13859",
            "created_at": "2022-09-04T14:45:13.190266Z",
            "structure_string": "K6 Si2 F14\n1.0\n7.832476 0.000000 0.000000\n0.000000 7.832476 0.000000\n0.000000 0.000000 5.628746\nK Si F\n6 2 14\ndirect\n0.305126 0.805126 0.500000 K\n0.805126 0.694874 0.500000 K\n0.194874 0.305126 0.500000 K\n0.694874 0.194874 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.108629 0.608629 0.782028 F\n0.891371 0.391371 0.782028 F\n0.391371 0.108629 0.782028 F\n0.608629 0.891371 0.782028 F\n0.108629 0.608629 0.217972 F\n0.608629 0.891371 0.217972 F\n0.391371 0.108629 0.217972 F\n0.891371 0.391371 0.217972 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.654874 0.154874 0.000000 F\n0.154874 0.345126 0.000000 F\n0.845126 0.654874 0.000000 F\n0.345126 0.845126 0.000000 F\n",
            "nsites": 22,
            "nelements": 3,
            "elements": [
                "K",
                "Si",
                "F"
            ],
            "chemical_system": "F-K-Si",
            "density": 2.677259772221905,
            "density_atomic": 0.06371077439010482,
            "volume": 345.31051004485846,
            "volume_molar": 9.452311351806962,
            "formula_full": "K6 Si2 F14",
            "formula_reduced": "K3SiF7",
            "formula_anonymous": "AB3C7",
            "energy": -117.64801397000002,
            "energy_per_atom": -5.347636998636364,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -111.18001397,
            "band_gap": 5.9294,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 5.72e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:53.605000Z",
            "spacegroup": 127
        },
        {
            "id": "mp-8644",
            "created_at": "2022-09-04T14:40:07.713312Z",
            "structure_string": "Ba2 F4\n1.0\n2.227695 -3.858482 0.000000\n2.227695 3.858482 0.000000\n0.000000 0.000000 6.216670\nBa F\n2 4\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
            "nsites": 6,
            "nelements": 2,
            "elements": [
                "Ba",
                "F"
            ],
            "chemical_system": "Ba-F",
            "density": 5.448286856081078,
            "density_atomic": 0.056142433306507325,
            "volume": 106.87103580358273,
            "volume_molar": 10.726540346269582,
            "formula_full": "Ba2 F4",
            "formula_reduced": "BaF2",
            "formula_anonymous": "AB2",
            "energy": -35.65005144,
            "energy_per_atom": -5.9416752399999995,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -33.80205144,
            "band_gap": 5.9306,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0003302,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:46.373000Z",
            "spacegroup": 194
        },
        {
            "id": "mp-23617",
            "created_at": "2022-09-04T14:41:18.663161Z",
            "structure_string": "Mg6 B14 Cl2 O26\n1.0\n0.000000 6.086001 6.086001\n6.086001 0.000000 6.086001\n6.086001 6.086001 0.000000\nMg B Cl O\n6 14 2 26\ndirect\n0.250000 0.750000 0.750000 Mg\n0.250000 0.250000 0.750000 Mg\n0.250000 0.750000 0.250000 Mg\n0.750000 0.250000 0.250000 Mg\n0.750000 0.750000 0.250000 Mg\n0.750000 0.250000 0.750000 Mg\n0.500000 0.000000 0.000000 B\n0.830640 0.830640 0.830640 B\n0.830640 0.830640 0.508081 B\n0.500000 0.500000 0.000000 B\n0.330640 0.330640 0.330640 B\n0.008081 0.330640 0.330640 B\n0.830640 0.508081 0.830640 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.330640 0.330640 0.008081 B\n0.508081 0.830640 0.830640 B\n0.330640 0.008081 0.330640 B\n0.000000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.508026 0.354188 0.187303 O\n0.854188 0.450483 0.008026 O\n0.950483 0.354188 0.508026 O\n0.450483 0.687303 0.008026 O\n0.508026 0.950483 0.354188 O\n0.950483 0.508026 0.187303 O\n0.450483 0.854188 0.687303 O\n0.354188 0.187303 0.508026 O\n0.008026 0.687303 0.854188 O\n0.187303 0.508026 0.354188 O\n0.008026 0.854188 0.450483 O\n0.854188 0.008026 0.687303 O\n0.508026 0.187303 0.950483 O\n0.354188 0.508026 0.950483 O\n0.187303 0.950483 0.508026 O\n0.250000 0.250000 0.250000 O\n0.687303 0.854188 0.008026 O\n0.354188 0.950483 0.187303 O\n0.008026 0.450483 0.687303 O\n0.950483 0.187303 0.354188 O\n0.687303 0.008026 0.450483 O\n0.687303 0.450483 0.854188 O\n0.750000 0.750000 0.750000 O\n0.450483 0.008026 0.854188 O\n0.187303 0.354188 0.950483 O\n0.854188 0.687303 0.450483 O\n",
            "nsites": 48,
            "nelements": 4,
            "elements": [
                "Mg",
                "B",
                "Cl",
                "O"
            ],
            "chemical_system": "B-Cl-Mg-O",
            "density": 2.8878878132718446,
            "density_atomic": 0.1064670408825797,
            "volume": 450.8437503484126,
            "volume_molar": 5.6563427611759165,
            "formula_full": "Mg6 B14 Cl2 O26",
            "formula_reduced": "Mg3B7ClO13",
            "formula_anonymous": "AB3C7D13",
            "energy": -375.13967441,
            "energy_per_atom": -7.815409883541666,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -356.04967441,
            "band_gap": 5.930999999999999,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 5.16e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:17.581000Z",
            "spacegroup": 219
        },
        {
            "id": "mp-1256499",
            "created_at": "2022-09-04T14:42:37.432955Z",
            "structure_string": "Si48 O96\n1.0\n14.266482 0.000000 -5.043963\n-7.133241 12.355135 -5.043963\n-0.000000 -0.000000 15.131887\nSi O\n48 96\ndirect\n0.630222 0.394722 0.537824 Si\n0.143102 0.537824 0.407603 Si\n0.764501 0.869778 0.407603 Si\n0.894722 0.130222 0.037824 Si\n0.407603 0.764501 0.869778 Si\n0.907603 0.369778 0.264501 Si\n0.462176 0.592397 0.856898 Si\n0.092397 0.962176 0.356898 Si\n0.105278 0.735499 0.143102 Si\n0.592397 0.856898 0.462176 Si\n0.092397 0.630222 0.735499 Si\n0.962176 0.105278 0.869778 Si\n0.356898 0.764501 0.394722 Si\n0.369778 0.605278 0.462176 Si\n0.235499 0.130222 0.592397 Si\n0.869778 0.962176 0.105278 Si\n0.605278 0.462176 0.369778 Si\n0.105278 0.869778 0.962176 Si\n0.764501 0.394722 0.356898 Si\n0.143102 0.105278 0.735499 Si\n0.856898 0.894722 0.264501 Si\n0.856898 0.462176 0.592397 Si\n0.130222 0.592397 0.235499 Si\n0.264501 0.856898 0.894722 Si\n0.235499 0.605278 0.643102 Si\n0.630222 0.735499 0.092397 Si\n0.537824 0.407603 0.143102 Si\n0.037824 0.643102 0.907603 Si\n0.735499 0.092397 0.630222 Si\n0.369778 0.264501 0.907603 Si\n0.407603 0.143102 0.537824 Si\n0.735499 0.143102 0.105278 Si\n0.894722 0.264501 0.856898 Si\n0.130222 0.037824 0.894722 Si\n0.356898 0.092397 0.962176 Si\n0.394722 0.537824 0.630222 Si\n0.643102 0.235499 0.605278 Si\n0.869778 0.407603 0.764501 Si\n0.394722 0.356898 0.764501 Si\n0.907603 0.037824 0.643102 Si\n0.592397 0.235499 0.130222 Si\n0.037824 0.894722 0.130222 Si\n0.537824 0.630222 0.394722 Si\n0.962176 0.356898 0.092397 Si\n0.462176 0.369778 0.605278 Si\n0.643102 0.907603 0.037824 Si\n0.605278 0.643102 0.235499 Si\n0.264501 0.907603 0.369778 Si\n0.534242 0.181281 0.612037 O\n0.616799 0.840876 0.100368 O\n0.224076 0.840876 0.240507 O\n0.465758 0.818719 0.387963 O\n0.159124 0.899632 0.383200 O\n0.840876 0.100368 0.616799 O\n0.759493 0.483569 0.600368 O\n0.887963 0.318719 0.965758 O\n0.034242 0.422205 0.352961 O\n0.600368 0.759493 0.483569 O\n0.430756 0.612037 0.577795 O\n0.659124 0.883201 0.399632 O\n0.681281 0.147039 0.569244 O\n0.340876 0.116799 0.600368 O\n0.659124 0.275924 0.259493 O\n0.112037 0.930756 0.077795 O\n0.159124 0.759493 0.775924 O\n0.181281 0.069244 0.647039 O\n0.775924 0.159124 0.759493 O\n0.318719 0.965758 0.887963 O\n0.422205 0.569244 0.387963 O\n0.569244 0.387963 0.422205 O\n0.647039 0.181281 0.069244 O\n0.077795 0.465758 0.147039 O\n0.259493 0.659124 0.275924 O\n0.930756 0.077795 0.112037 O\n0.422205 0.352961 0.034242 O\n0.681281 0.034242 0.112037 O\n0.612037 0.577795 0.430756 O\n0.883201 0.983569 0.224076 O\n0.724076 0.740507 0.340876 O\n0.899632 0.016431 0.740507 O\n0.147039 0.077795 0.465758 O\n0.069244 0.922205 0.887963 O\n0.887963 0.069244 0.922205 O\n0.016431 0.775924 0.116799 O\n0.383200 0.724076 0.483569 O\n0.983569 0.224076 0.883201 O\n0.352961 0.034242 0.422205 O\n0.259493 0.100368 0.983569 O\n0.275924 0.259493 0.659124 O\n0.647039 0.965758 0.577795 O\n0.818719 0.930756 0.352961 O\n0.100368 0.983569 0.259493 O\n0.275924 0.516431 0.616799 O\n0.516431 0.399632 0.240507 O\n0.399632 0.240507 0.516431 O\n0.069244 0.647039 0.181281 O\n0.147039 0.569244 0.681281 O\n0.116799 0.600368 0.340876 O\n0.112037 0.681281 0.034242 O\n0.883201 0.399632 0.659124 O\n0.352961 0.818719 0.930756 O\n0.016431 0.740507 0.899632 O\n0.740507 0.899632 0.016431 O\n0.965758 0.577795 0.647039 O\n0.724076 0.483569 0.383200 O\n0.740507 0.340876 0.724076 O\n0.387963 0.465758 0.818719 O\n0.383200 0.159124 0.899632 O\n0.922205 0.534242 0.852961 O\n0.534242 0.852961 0.922205 O\n0.775924 0.116799 0.016431 O\n0.240507 0.516431 0.399632 O\n0.759493 0.775924 0.159124 O\n0.483569 0.383200 0.724076 O\n0.965758 0.887963 0.318719 O\n0.399632 0.659124 0.883201 O\n0.387963 0.422205 0.569244 O\n0.577795 0.647039 0.965758 O\n0.240507 0.224076 0.840876 O\n0.318719 0.852961 0.430756 O\n0.852961 0.430756 0.318719 O\n0.430756 0.318719 0.852961 O\n0.922205 0.887963 0.069244 O\n0.899632 0.383200 0.159124 O\n0.116799 0.016431 0.775924 O\n0.840876 0.240507 0.224076 O\n0.577795 0.430756 0.612037 O\n0.034242 0.112037 0.681281 O\n0.930756 0.352961 0.818719 O\n0.340876 0.724076 0.740507 O\n0.600368 0.340876 0.116799 O\n0.516431 0.616799 0.275924 O\n0.852961 0.922205 0.534242 O\n0.569244 0.681281 0.147039 O\n0.483569 0.600368 0.759493 O\n0.077795 0.112037 0.930756 O\n0.465758 0.147039 0.077795 O\n0.616799 0.275924 0.516431 O\n0.224076 0.883201 0.983569 O\n0.983569 0.259493 0.100368 O\n0.100368 0.616799 0.840876 O\n0.181281 0.612037 0.534242 O\n0.612037 0.534242 0.181281 O\n0.818719 0.387963 0.465758 O\n",
            "nsites": 144,
            "nelements": 2,
            "elements": [
                "Si",
                "O"
            ],
            "chemical_system": "O-Si",
            "density": 1.7955349511094572,
            "density_atomic": 0.05398896659602058,
            "volume": 2667.2116374721268,
            "volume_molar": 11.154391609421694,
            "formula_full": "Si48 O96",
            "formula_reduced": "SiO2",
            "formula_anonymous": "AB2",
            "energy": -1197.7578039600005,
            "energy_per_atom": -8.317762527500003,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -1131.80580396,
            "band_gap": 5.931,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:03.169000Z",
            "spacegroup": 230
        },
        {
            "id": "mp-1204941",
            "created_at": "2022-09-04T14:40:20.840305Z",
            "structure_string": "P8 H40 C8 O24\n1.0\n15.388201 0.000000 0.000000\n0.000000 5.893347 0.000000\n-3.227196 0.000000 9.730424\nP H C O\n8 40 8 24\ndirect\n0.414355 0.139238 0.109773 P\n0.585645 0.639238 0.390227 P\n0.585645 0.860762 0.890227 P\n0.414355 0.360762 0.609773 P\n0.086228 0.633030 0.190637 P\n0.913772 0.133030 0.309363 P\n0.913772 0.366970 0.809363 P\n0.086228 0.866970 0.690637 P\n0.444448 0.935106 0.302795 H\n0.555552 0.435106 0.197205 H\n0.555552 0.064894 0.697205 H\n0.444448 0.564894 0.802795 H\n0.431366 0.873184 0.963207 H\n0.568634 0.373184 0.536793 H\n0.568634 0.126816 0.036793 H\n0.431366 0.626816 0.463207 H\n0.324854 0.397500 0.946100 H\n0.675146 0.897500 0.553900 H\n0.675146 0.602500 0.053900 H\n0.324854 0.102500 0.446100 H\n0.262172 0.278769 0.051659 H\n0.737828 0.778769 0.448341 H\n0.737828 0.721231 0.948341 H\n0.262172 0.221231 0.551659 H\n0.345258 0.499594 0.117374 H\n0.654742 0.999594 0.382626 H\n0.654742 0.500406 0.882626 H\n0.345258 0.000406 0.617374 H\n0.052910 0.443483 0.357906 H\n0.947090 0.943483 0.142094 H\n0.947090 0.556517 0.642094 H\n0.052910 0.056517 0.857906 H\n0.064187 0.358097 0.031342 H\n0.935813 0.858097 0.468658 H\n0.935813 0.641903 0.968658 H\n0.064187 0.141903 0.531342 H\n0.165635 0.984057 0.257389 H\n0.834365 0.484057 0.242611 H\n0.834365 0.015943 0.742611 H\n0.165635 0.515943 0.757389 H\n0.241576 0.743727 0.277979 H\n0.758424 0.243727 0.222021 H\n0.758424 0.256273 0.722021 H\n0.241576 0.756273 0.777979 H\n0.185227 0.859559 0.109875 H\n0.814773 0.359559 0.390125 H\n0.814773 0.140441 0.890125 H\n0.185227 0.640441 0.609875 H\n0.327900 0.349755 0.050602 C\n0.672100 0.849755 0.449398 C\n0.672100 0.650245 0.949398 C\n0.327900 0.150245 0.550602 C\n0.179065 0.824778 0.211554 C\n0.820935 0.324778 0.288446 C\n0.820935 0.175222 0.788446 C\n0.179065 0.675222 0.711554 C\n0.407834 0.074180 0.254784 O\n0.592166 0.574180 0.245216 O\n0.592166 0.925820 0.745216 O\n0.407834 0.425820 0.754784 O\n0.386127 0.926692 0.012856 O\n0.613873 0.426692 0.487144 O\n0.613873 0.073308 0.987144 O\n0.386127 0.573308 0.512856 O\n0.509141 0.225320 0.115006 O\n0.490859 0.725320 0.384994 O\n0.490859 0.774680 0.884994 O\n0.509141 0.274680 0.615006 O\n0.089898 0.579915 0.342336 O\n0.910102 0.079915 0.157664 O\n0.910102 0.420085 0.657664 O\n0.089898 0.920085 0.842336 O\n0.109306 0.409081 0.124871 O\n0.890694 0.909081 0.375129 O\n0.890694 0.590919 0.875129 O\n0.109306 0.090919 0.624871 O\n0.994831 0.733173 0.103456 O\n0.005169 0.233173 0.396544 O\n0.005169 0.266827 0.896544 O\n0.994831 0.766827 0.603456 O\n",
            "nsites": 80,
            "nelements": 4,
            "elements": [
                "P",
                "H",
                "C",
                "O"
            ],
            "chemical_system": "C-H-O-P",
            "density": 1.4455390916554915,
            "density_atomic": 0.09065846440061802,
            "volume": 882.4327714892846,
            "volume_molar": 6.642667951431734,
            "formula_full": "P8 H40 C8 O24",
            "formula_reduced": "PH5CO3",
            "formula_anonymous": "ABC3D5",
            "energy": -470.46535025,
            "energy_per_atom": -5.880816878125,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -453.97735025,
            "band_gap": 5.935700000000001,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.1632288,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:53.588000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-573066",
            "created_at": "2022-09-04T14:41:36.072789Z",
            "structure_string": "Cs4 C8 S8 N4 O16 F24\n1.0\n3.570137 11.509721 0.000000\n-3.570137 11.509721 0.000000\n0.000000 0.576739 13.788080\nCs C S N O F\n4 8 8 4 16 24\ndirect\n0.145108 0.388640 0.349696 Cs\n0.388640 0.145108 0.849696 Cs\n0.854892 0.611360 0.650304 Cs\n0.611360 0.854892 0.150304 Cs\n0.499178 0.652717 0.380191 C\n0.872731 0.963160 0.388093 C\n0.036840 0.127269 0.111907 C\n0.652717 0.499178 0.880191 C\n0.347283 0.500822 0.119809 C\n0.127269 0.036840 0.611907 C\n0.500822 0.347283 0.619809 C\n0.963160 0.872731 0.888093 C\n0.295371 0.019039 0.582769 S\n0.213282 0.481176 0.087984 S\n0.518824 0.786718 0.412016 S\n0.786718 0.518824 0.912016 S\n0.481176 0.213282 0.587984 S\n0.704629 0.980961 0.417231 S\n0.019039 0.295371 0.082769 S\n0.980961 0.704629 0.917231 S\n0.523154 0.180656 0.474203 N\n0.476846 0.819344 0.525797 N\n0.819344 0.476846 0.025797 N\n0.180656 0.523154 0.974203 N\n0.961516 0.378022 0.850849 O\n0.275172 0.358752 0.604796 O\n0.993188 0.365750 0.176294 O\n0.634250 0.006812 0.323706 O\n0.038484 0.621978 0.149151 O\n0.621978 0.038484 0.649151 O\n0.358752 0.275172 0.104796 O\n0.378022 0.961516 0.350849 O\n0.827159 0.801825 0.471517 O\n0.641248 0.724828 0.895204 O\n0.198175 0.172841 0.028483 O\n0.801825 0.827159 0.971517 O\n0.006812 0.634250 0.823706 O\n0.365751 0.993188 0.676294 O\n0.724828 0.641248 0.395204 O\n0.172841 0.198175 0.528483 O\n0.873282 0.223202 0.157261 F\n0.485687 0.625542 0.932880 F\n0.514313 0.374458 0.067120 F\n0.234959 0.684360 0.104569 F\n0.933060 0.952258 0.970216 F\n0.454398 0.392399 0.715152 F\n0.545602 0.607601 0.284848 F\n0.807730 0.018839 0.829187 F\n0.684360 0.234959 0.604569 F\n0.981161 0.192270 0.670813 F\n0.018839 0.807730 0.329187 F\n0.952258 0.933061 0.470216 F\n0.047742 0.066940 0.529784 F\n0.392399 0.454398 0.215152 F\n0.374458 0.514313 0.567120 F\n0.126718 0.776798 0.842739 F\n0.765041 0.315640 0.895431 F\n0.315640 0.765041 0.395431 F\n0.223202 0.873282 0.657261 F\n0.776798 0.126718 0.342739 F\n0.192270 0.981161 0.170813 F\n0.625542 0.485687 0.432880 F\n0.607601 0.545602 0.784848 F\n0.066939 0.047742 0.029784 F\n",
            "nsites": 64,
            "nelements": 6,
            "elements": [
                "Cs",
                "C",
                "S",
                "N",
                "O",
                "F"
            ],
            "chemical_system": "C-Cs-F-N-O-S",
            "density": 2.4211957263701307,
            "density_atomic": 0.05648023635564932,
            "volume": 1133.139733994731,
            "volume_molar": 10.662385904476917,
            "formula_full": "Cs4 C8 S8 N4 O16 F24",
            "formula_reduced": "CsC2S2N(O2F3)2",
            "formula_anonymous": "ABC2D2E4F6",
            "energy": -376.62359542,
            "energy_per_atom": -5.8847436784375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -353.09959542,
            "band_gap": 5.937399999999999,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 7.83e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:27.193000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-5900",
            "created_at": "2022-09-04T14:40:11.225537Z",
            "structure_string": "Ba8 Zr4 F32\n1.0\n5.722139 0.000000 0.000000\n0.000000 10.002619 0.000000\n0.000000 0.000000 12.040382\nBa Zr F\n8 4 32\ndirect\n0.250000 0.452386 0.840197 Ba\n0.750000 0.547614 0.159803 Ba\n0.250000 0.952386 0.659803 Ba\n0.750000 0.047614 0.340197 Ba\n0.250000 0.862314 0.059594 Ba\n0.750000 0.137686 0.940406 Ba\n0.250000 0.362314 0.440406 Ba\n0.750000 0.637686 0.559594 Ba\n0.250000 0.241312 0.140283 Zr\n0.750000 0.758688 0.859717 Zr\n0.250000 0.741312 0.359717 Zr\n0.750000 0.258688 0.640283 Zr\n0.250000 0.141378 0.307393 F\n0.750000 0.858622 0.692607 F\n0.250000 0.641378 0.192607 F\n0.750000 0.358622 0.807393 F\n0.250000 0.143559 0.975906 F\n0.750000 0.856441 0.024094 F\n0.250000 0.643559 0.524094 F\n0.750000 0.356441 0.475906 F\n0.985734 0.654332 0.756574 F\n0.485734 0.345668 0.243426 F\n0.514266 0.154332 0.743426 F\n0.014266 0.845668 0.256574 F\n0.012869 0.405326 0.638147 F\n0.512869 0.594674 0.361853 F\n0.487131 0.905326 0.861853 F\n0.987131 0.094674 0.138147 F\n0.987131 0.594674 0.361853 F\n0.487131 0.405326 0.638147 F\n0.512869 0.094674 0.138147 F\n0.012869 0.905326 0.861853 F\n0.482489 0.353793 0.034628 F\n0.982489 0.646207 0.965372 F\n0.017511 0.853793 0.465372 F\n0.517511 0.146207 0.534628 F\n0.517511 0.646207 0.965372 F\n0.017511 0.353793 0.034628 F\n0.982489 0.146207 0.534628 F\n0.482489 0.853793 0.465372 F\n0.985734 0.154332 0.743426 F\n0.485734 0.845668 0.256574 F\n0.514266 0.654332 0.756574 F\n0.014266 0.345668 0.243426 F\n",
            "nsites": 44,
            "nelements": 3,
            "elements": [
                "Ba",
                "Zr",
                "F"
            ],
            "chemical_system": "Ba-F-Zr",
            "density": 4.991297338559855,
            "density_atomic": 0.06384696836077569,
            "volume": 689.1478347315133,
            "volume_molar": 9.43214833000543,
            "formula_full": "Ba8 Zr4 F32",
            "formula_reduced": "Ba2ZrF8",
            "formula_anonymous": "AB2C8",
            "energy": -293.87673337,
            "energy_per_atom": -6.6790166675,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -279.09273337,
            "band_gap": 5.9374,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:48.955000Z",
            "spacegroup": 62
        }
    ]
}