GET /third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=69
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=total_magnetization&page=70",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=68",
    "results": [
        {
            "id": "mp-1517648",
            "created_at": "2022-09-04T14:43:14.636364Z",
            "structure_string": "Ba8 La4 V4 O24\n1.0\n8.556376 0.000000 0.000000\n-0.000000 8.556376 0.000000\n0.000000 0.000000 8.556376\nBa La V O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.233446 0.268259 0.473416 O\n0.233446 0.731741 0.526584 O\n0.766554 0.268259 0.526584 O\n0.766554 0.731741 0.473416 O\n0.268259 0.473416 0.233446 O\n0.731741 0.526584 0.233446 O\n0.268259 0.526584 0.766554 O\n0.731741 0.473416 0.766554 O\n0.473416 0.233446 0.268259 O\n0.526584 0.233446 0.731741 O\n0.526584 0.766554 0.268259 O\n0.473416 0.766554 0.731741 O\n0.266554 0.231741 0.026584 O\n0.266554 0.768259 0.973416 O\n0.733446 0.231741 0.973416 O\n0.733446 0.768259 0.026584 O\n0.231741 0.026584 0.266554 O\n0.768259 0.973416 0.266554 O\n0.231741 0.973416 0.733446 O\n0.768259 0.026584 0.733446 O\n0.026584 0.266554 0.231741 O\n0.973416 0.266554 0.768259 O\n0.973416 0.733446 0.231741 O\n0.026584 0.733446 0.768259 O\n",
            "nsites": 40,
            "nelements": 4,
            "elements": [
                "Ba",
                "La",
                "V",
                "O"
            ],
            "chemical_system": "Ba-La-O-V",
            "density": 5.943100648495937,
            "density_atomic": 0.06385433827897916,
            "volume": 626.4257226383004,
            "volume_molar": 9.431059693531408,
            "formula_full": "Ba8 La4 V4 O24",
            "formula_reduced": "Ba2LaVO6",
            "formula_anonymous": "ABC2D6",
            "energy": -313.72219881,
            "energy_per_atom": -7.84305497025,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -290.43419881,
            "band_gap": 1.7202000000000002,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:14.913000Z",
            "spacegroup": 201
        },
        {
            "id": "mp-13099",
            "created_at": "2022-09-04T14:43:11.108923Z",
            "structure_string": "Y1 N1\n1.0\n0.000000 2.647993 2.647993\n2.647993 0.000000 2.647993\n2.647993 2.647993 0.000000\nY N\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 N\n",
            "nsites": 2,
            "nelements": 2,
            "elements": [
                "Y",
                "N"
            ],
            "chemical_system": "N-Y",
            "density": 4.601897519978835,
            "density_atomic": 0.053857910697936405,
            "volume": 37.13474908481051,
            "volume_molar": 11.181534303800502,
            "formula_full": "Y1 N1",
            "formula_reduced": "YN",
            "formula_anonymous": "AB",
            "energy": -18.04223826,
            "energy_per_atom": -9.02111913,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -17.68123826,
            "band_gap": 2.0687,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:14.219000Z",
            "spacegroup": 216
        },
        {
            "id": "mp-1520344",
            "created_at": "2022-09-04T14:43:11.287280Z",
            "structure_string": "K1 Ca1 Zr1 Nb1 O6\n1.0\n0.000000 -4.111118 -4.111118\n4.111118 -0.000000 -4.111118\n4.111118 -4.111118 -0.000000\nK Ca Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 -0.000000 Nb\n0.755667 0.244333 0.244333 O\n0.244333 0.755667 0.755667 O\n0.755667 0.244333 0.755667 O\n0.244333 0.755667 0.244333 O\n0.755667 0.755667 0.244333 O\n0.244333 0.244333 0.755667 O\n",
            "nsites": 10,
            "nelements": 5,
            "elements": [
                "K",
                "Ca",
                "Zr",
                "Nb",
                "O"
            ],
            "chemical_system": "Ca-K-Nb-O-Zr",
            "density": 4.293388757874412,
            "density_atomic": 0.07195983804607614,
            "volume": 138.96640503272067,
            "volume_molar": 8.368752520182163,
            "formula_full": "K1 Ca1 Zr1 Nb1 O6",
            "formula_reduced": "KCaZrNbO6",
            "formula_anonymous": "ABCDE6",
            "energy": -83.33445587,
            "energy_per_atom": -8.333445587,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -79.21245587,
            "band_gap": 2.243,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:12.193000Z",
            "spacegroup": 216
        },
        {
            "id": "mp-867030",
            "created_at": "2022-09-04T14:42:13.123196Z",
            "structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 Ca\n0.390864 0.376224 0.043077 Ca\n0.890864 0.123776 0.043077 Ca\n0.390864 0.876224 0.456923 Ca\n0.109136 0.376224 0.543077 Ca\n0.609136 0.623776 0.956923 Ca\n0.382887 0.593808 0.796294 Sn\n0.882887 0.406192 0.703706 Sn\n0.617113 0.906192 0.296294 Sn\n0.117113 0.093808 0.203706 Sn\n0.617113 0.406192 0.203706 Sn\n0.117113 0.593808 0.296294 Sn\n0.382887 0.093808 0.703706 Sn\n0.882887 0.906192 0.796294 Sn\n0.321848 0.925982 0.853615 Sn\n0.821848 0.074018 0.646385 Sn\n0.678152 0.574018 0.353615 Sn\n0.178152 0.425982 0.146385 Sn\n0.678152 0.074018 0.146385 Sn\n0.178152 0.925982 0.353615 Sn\n0.321848 0.425982 0.646385 Sn\n0.821848 0.574018 0.853615 Sn\n0.170122 0.928833 0.656619 Sn\n0.670122 0.071167 0.843381 Sn\n0.829878 0.571167 0.156619 Sn\n0.329878 0.428833 0.343381 Sn\n0.829878 0.071167 0.343381 Sn\n0.329878 0.928833 0.156619 Sn\n0.170122 0.428833 0.843381 Sn\n0.670122 0.571167 0.656619 Sn\n0.120430 0.564585 0.980673 Sn\n0.620430 0.435415 0.519327 Sn\n0.879570 0.935415 0.480673 Sn\n0.379570 0.064585 0.019327 Sn\n0.879570 0.435415 0.019327 Sn\n0.379570 0.564585 0.480673 Sn\n0.120430 0.064585 0.519327 Sn\n0.620430 0.935415 0.980673 Sn\n0.106562 0.610020 0.645909 Sn\n0.606562 0.389980 0.854091 Sn\n0.893438 0.889980 0.145909 Sn\n0.393438 0.110020 0.354091 Sn\n0.893438 0.389980 0.354091 Sn\n0.393438 0.610020 0.145909 Sn\n0.106562 0.110020 0.854091 Sn\n0.606562 0.889980 0.645909 Sn\n0.532402 0.570923 0.567613 S\n0.032402 0.429077 0.932387 S\n0.467598 0.929077 0.067613 S\n0.967598 0.070923 0.432387 S\n0.467598 0.429077 0.432387 S\n0.967598 0.570923 0.067613 S\n0.532402 0.070923 0.932387 S\n0.032402 0.929077 0.567613 S\n0.485886 0.744116 0.888955 S\n0.985886 0.255884 0.611045 S\n0.514114 0.755884 0.388955 S\n0.014114 0.244116 0.111045 S\n0.514114 0.255884 0.111045 S\n0.014114 0.744116 0.388955 S\n0.485886 0.244116 0.611045 S\n0.985886 0.755884 0.888955 S\n0.543372 0.533787 0.849813 S\n0.043372 0.466213 0.650187 S\n0.456628 0.966213 0.349813 S\n0.956628 0.033787 0.150187 S\n0.456628 0.466213 0.150187 S\n0.956628 0.533787 0.349813 S\n0.543372 0.033787 0.650187 S\n0.043372 0.966213 0.849813 S\n0.490555 0.817124 0.723989 S\n0.990555 0.182876 0.776011 S\n0.509445 0.682876 0.223989 S\n0.009445 0.317124 0.276012 S\n0.509445 0.182876 0.276012 S\n0.009445 0.817124 0.223989 S\n0.490555 0.317124 0.776011 S\n0.990555 0.682876 0.723989 S\n0.299482 0.744664 0.534199 S\n0.799482 0.255336 0.965801 S\n0.700518 0.755336 0.034199 S\n0.200518 0.244664 0.465801 S\n0.700518 0.255336 0.465801 S\n0.200518 0.744664 0.034199 S\n0.299482 0.244664 0.965801 S\n0.799482 0.755336 0.534199 S\n0.250417 0.798591 0.887369 S\n0.750417 0.201409 0.612631 S\n0.749583 0.701409 0.387369 S\n0.249584 0.298591 0.112631 S\n0.749583 0.201409 0.112631 S\n0.249584 0.798591 0.387369 S\n0.250417 0.298591 0.612631 S\n0.750417 0.701409 0.887369 S\n0.332228 0.945466 0.745985 S\n0.832228 0.054534 0.754015 S\n0.667772 0.554534 0.245985 S\n0.167772 0.445466 0.254015 S\n0.667772 0.054534 0.254015 S\n0.167772 0.945466 0.245985 S\n0.332228 0.445466 0.754015 S\n0.832228 0.554534 0.745985 S\n0.241357 0.570869 0.879836 S\n0.741357 0.429131 0.620164 S\n0.758643 0.929131 0.379836 S\n0.258643 0.070869 0.120164 S\n0.758643 0.429131 0.120164 S\n0.258643 0.570869 0.379836 S\n0.241357 0.070869 0.620164 S\n0.741357 0.929131 0.879836 S\n0.286756 0.869867 0.566801 S\n0.786756 0.130133 0.933199 S\n0.713244 0.630133 0.066801 S\n0.213244 0.369867 0.433199 S\n0.713244 0.130133 0.433199 S\n0.213244 0.869867 0.066801 S\n0.286756 0.369867 0.933199 S\n0.786756 0.630133 0.566801 S\n0.245647 0.663449 0.702550 S\n0.745647 0.336551 0.797450 S\n0.754353 0.836551 0.202550 S\n0.254353 0.163449 0.297450 S\n0.754353 0.336551 0.297450 S\n0.254353 0.663449 0.202550 S\n0.245647 0.163449 0.797450 S\n0.745647 0.836551 0.702550 S\n0.249624 0.519862 0.572795 S\n0.749624 0.480138 0.927205 S\n0.750376 0.980138 0.072795 S\n0.250376 0.019862 0.427205 S\n0.750376 0.480138 0.427205 S\n0.250376 0.519862 0.072795 S\n0.249624 0.019862 0.927205 S\n0.749624 0.980138 0.572795 S\n0.049800 0.805774 0.719884 S\n0.549800 0.194226 0.780116 S\n0.950200 0.694226 0.219884 S\n0.450200 0.305774 0.280116 S\n0.950200 0.194226 0.280116 S\n0.450200 0.805774 0.219884 S\n0.049800 0.305774 0.780116 S\n0.549800 0.694226 0.719884 S\n0.034459 0.677200 0.557186 S\n0.534459 0.322800 0.942814 S\n0.965541 0.822800 0.057186 S\n0.465541 0.177200 0.442814 S\n0.965541 0.322800 0.442814 S\n0.465541 0.677200 0.057186 S\n0.034459 0.177200 0.942814 S\n0.534459 0.822800 0.557186 S\n0.986880 0.624718 0.893361 S\n0.486880 0.375282 0.606639 S\n0.013120 0.875282 0.393361 S\n0.513120 0.124718 0.106639 S\n0.013120 0.375282 0.106639 S\n0.513120 0.624718 0.393361 S\n0.986880 0.124718 0.606639 S\n0.486880 0.875282 0.893361 S\n",
            "nsites": 184,
            "nelements": 3,
            "elements": [
                "Ca",
                "Sn",
                "S"
            ],
            "chemical_system": "Ca-S-Sn",
            "density": 3.2181003501308014,
            "density_atomic": 0.03705911226606335,
            "volume": 4965.040680925777,
            "volume_molar": 16.25009448894635,
            "formula_full": "Ca32 Sn40 S112",
            "formula_reduced": "Ca4Sn5S14",
            "formula_anonymous": "A4B5C14",
            "energy": -891.2949703300001,
            "energy_per_atom": -4.8439944039673914,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -834.95897033,
            "band_gap": 0.8258000000000001,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:37.867000Z",
            "spacegroup": 61
        },
        {
            "id": "mp-1214634",
            "created_at": "2022-09-04T14:44:16.776303Z",
            "structure_string": "Ba6 Dy2 B18 O36\n1.0\n3.637033 -6.299526 0.000000\n3.637033 6.299526 0.000000\n0.000000 0.000000 17.502855\nBa Dy B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.867724 Ba\n0.333333 0.666667 0.132276 Ba\n0.333333 0.666667 0.367724 Ba\n0.666667 0.333333 0.632276 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.550176 0.834963 0.918209 B\n0.449824 0.165037 0.081791 B\n0.284787 0.449824 0.918209 B\n0.449824 0.165037 0.418209 B\n0.715213 0.550176 0.081791 B\n0.550176 0.834963 0.581791 B\n0.165037 0.715213 0.918209 B\n0.715213 0.550176 0.418209 B\n0.834963 0.284787 0.081791 B\n0.284787 0.449824 0.581791 B\n0.834963 0.284787 0.418209 B\n0.165037 0.715213 0.581791 B\n0.504849 0.622154 0.750000 B\n0.495151 0.377846 0.250000 B\n0.117305 0.495151 0.750000 B\n0.882695 0.504849 0.250000 B\n0.377846 0.882695 0.750000 B\n0.622154 0.117305 0.250000 B\n0.542034 0.833047 0.750000 O\n0.457966 0.166953 0.250000 O\n0.291013 0.457966 0.750000 O\n0.708987 0.542034 0.250000 O\n0.166953 0.708987 0.750000 O\n0.833047 0.291013 0.250000 O\n0.919948 0.332795 0.750000 O\n0.080052 0.667205 0.250000 O\n0.412847 0.080052 0.750000 O\n0.587153 0.919948 0.250000 O\n0.667205 0.587153 0.750000 O\n0.332795 0.412847 0.250000 O\n0.749827 0.995068 0.919074 O\n0.250173 0.004932 0.080926 O\n0.245241 0.250173 0.919074 O\n0.250173 0.004932 0.419074 O\n0.754759 0.749827 0.080926 O\n0.749827 0.995068 0.580926 O\n0.004932 0.754759 0.919074 O\n0.754759 0.749827 0.419074 O\n0.995068 0.245241 0.080926 O\n0.245241 0.250173 0.580926 O\n0.995068 0.245241 0.419074 O\n0.004932 0.754759 0.580926 O\n0.496724 0.619856 0.918073 O\n0.503276 0.380144 0.081927 O\n0.123132 0.503276 0.918073 O\n0.503276 0.380144 0.418073 O\n0.876868 0.496724 0.081927 O\n0.496724 0.619856 0.581927 O\n0.380144 0.876868 0.918073 O\n0.876868 0.496724 0.418073 O\n0.619856 0.123132 0.081927 O\n0.123132 0.503276 0.581927 O\n0.619856 0.123132 0.418073 O\n0.380144 0.876868 0.581927 O\n",
            "nsites": 62,
            "nelements": 4,
            "elements": [
                "Ba",
                "Dy",
                "B",
                "O"
            ],
            "chemical_system": "B-Ba-Dy-O",
            "density": 3.9742199312230873,
            "density_atomic": 0.07730323782052057,
            "volume": 802.0362632668637,
            "volume_molar": 7.790282696802372,
            "formula_full": "Ba6 Dy2 B18 O36",
            "formula_reduced": "Ba3Dy(BO2)9",
            "formula_anonymous": "AB3C9D18",
            "energy": -513.33060929,
            "energy_per_atom": -8.279525956290323,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -488.59860929,
            "band_gap": 5.1786,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:38.134000Z",
            "spacegroup": 176
        },
        {
            "id": "mp-850401",
            "created_at": "2022-09-04T14:44:49.538801Z",
            "structure_string": "Li8 Fe4 O4 F12\n1.0\n5.964115 0.000167 0.000013\n0.000170 5.964249 -0.000004\n0.000018 -0.000005 8.586390\nLi Fe O F\n8 4 4 12\ndirect\n0.234609 0.253868 0.372806 Li\n0.253848 0.765378 0.122794 Li\n0.746154 0.234625 0.622795 Li\n0.765395 0.746132 0.872804 Li\n0.258700 0.498794 0.745019 Li\n0.501288 0.258718 0.995029 Li\n0.498710 0.741283 0.495030 Li\n0.741301 0.501201 0.245021 Li\n0.249923 0.982257 0.768528 Fe\n0.750078 0.017741 0.268518 Fe\n0.017935 0.249807 0.018554 Fe\n0.982065 0.750194 0.518559 Fe\n0.027514 0.760423 0.734734 O\n0.239681 0.027517 0.984695 O\n0.760314 0.972483 0.484698 O\n0.972483 0.239574 0.234737 O\n0.014437 0.249376 0.761367 F\n0.249337 0.985612 0.511365 F\n0.750661 0.014387 0.011360 F\n0.985566 0.750623 0.261368 F\n0.246814 0.491860 0.995213 F\n0.491869 0.753232 0.745196 F\n0.508135 0.246766 0.245197 F\n0.753185 0.508146 0.495212 F\n0.237726 0.526136 0.497356 F\n0.473922 0.237818 0.747344 F\n0.526078 0.762175 0.247344 F\n0.762272 0.473873 0.997356 F\n",
            "nsites": 28,
            "nelements": 4,
            "elements": [
                "Li",
                "Fe",
                "O",
                "F"
            ],
            "chemical_system": "F-Fe-Li-O",
            "density": 3.10374789653383,
            "density_atomic": 0.09167388696587363,
            "volume": 305.43048764173415,
            "volume_molar": 6.569090674907013,
            "formula_full": "Li8 Fe4 O4 F12",
            "formula_reduced": "Li2FeOF3",
            "formula_anonymous": "ABC2D3",
            "energy": -166.92131645,
            "energy_per_atom": -5.9614755875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -149.60531645,
            "band_gap": 1.9609,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:43.922000Z",
            "spacegroup": 76
        },
        {
            "id": "mp-14214",
            "created_at": "2022-09-04T14:43:04.641556Z",
            "structure_string": "Ba32 Si8 P32\n1.0\n13.135259 0.000000 0.000000\n0.000000 13.135259 0.000000\n0.000000 0.000000 13.135259\nBa Si P\n32 8 32\ndirect\n0.906626 0.867200 0.645847 Ba\n0.906626 0.132800 0.354153 Ba\n0.867200 0.645847 0.906626 Ba\n0.132800 0.645847 0.093374 Ba\n0.645847 0.906626 0.867200 Ba\n0.354153 0.093374 0.867200 Ba\n0.593374 0.854153 0.367200 Ba\n0.593374 0.145847 0.632800 Ba\n0.406626 0.854153 0.632800 Ba\n0.145847 0.632800 0.593374 Ba\n0.632800 0.406626 0.854153 Ba\n0.632800 0.593374 0.145847 Ba\n0.854153 0.367200 0.593374 Ba\n0.367200 0.593374 0.854153 Ba\n0.854153 0.632800 0.406626 Ba\n0.145847 0.367200 0.406626 Ba\n0.367200 0.406626 0.145847 Ba\n0.354153 0.906626 0.132800 Ba\n0.645847 0.093374 0.132800 Ba\n0.867200 0.354153 0.093374 Ba\n0.132800 0.354153 0.906626 Ba\n0.093374 0.132800 0.645847 Ba\n0.093374 0.867200 0.354153 Ba\n0.406626 0.145847 0.367200 Ba\n0.145931 0.145931 0.145931 Ba\n0.354069 0.645931 0.354069 Ba\n0.645931 0.354069 0.354069 Ba\n0.354069 0.354069 0.645931 Ba\n0.145931 0.854069 0.854069 Ba\n0.854069 0.854069 0.145931 Ba\n0.854069 0.145931 0.854069 Ba\n0.645931 0.645931 0.645931 Ba\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.899226 0.391363 0.346049 P\n0.108637 0.600774 0.846049 P\n0.600774 0.153951 0.891363 P\n0.600774 0.846049 0.108637 P\n0.891363 0.399226 0.846049 P\n0.399226 0.846049 0.891363 P\n0.891363 0.600774 0.153951 P\n0.108637 0.399226 0.153951 P\n0.399226 0.153951 0.108637 P\n0.846049 0.108637 0.600774 P\n0.608637 0.346049 0.100774 P\n0.153951 0.891363 0.600774 P\n0.100774 0.391363 0.653951 P\n0.346049 0.100774 0.608637 P\n0.346049 0.899226 0.391363 P\n0.153951 0.108637 0.399226 P\n0.898523 0.898523 0.898523 P\n0.601477 0.398523 0.601477 P\n0.398523 0.601477 0.601477 P\n0.601477 0.601477 0.398523 P\n0.898523 0.101477 0.101477 P\n0.101477 0.101477 0.898523 P\n0.101477 0.898523 0.101477 P\n0.398523 0.398523 0.398523 P\n0.846049 0.891363 0.399226 P\n0.391363 0.346049 0.899226 P\n0.608637 0.653951 0.899226 P\n0.100774 0.608637 0.346049 P\n0.899226 0.608637 0.653951 P\n0.653951 0.100774 0.391363 P\n0.653951 0.899226 0.608637 P\n0.391363 0.653951 0.100774 P\n",
            "nsites": 72,
            "nelements": 3,
            "elements": [
                "Ba",
                "Si",
                "P"
            ],
            "chemical_system": "Ba-P-Si",
            "density": 4.110739059716617,
            "density_atomic": 0.031769953169716696,
            "volume": 2266.292292449169,
            "volume_molar": 18.955459983933306,
            "formula_full": "Ba32 Si8 P32",
            "formula_reduced": "Ba4SiP4",
            "formula_anonymous": "AB4C4",
            "energy": -347.93539034,
            "energy_per_atom": -4.832435976944445,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -347.93539034,
            "band_gap": 1.0896000000000003,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:53.856000Z",
            "spacegroup": 218
        },
        {
            "id": "mp-1224",
            "created_at": "2022-09-04T14:43:45.743727Z",
            "structure_string": "Hg4 O4\n1.0\n3.738852 0.000000 0.000000\n0.000000 5.796595 0.000000\n0.000000 0.000000 6.739691\nHg O\n4 4\ndirect\n0.742922 0.750000 0.615261 Hg\n0.242922 0.250000 0.884739 Hg\n0.257078 0.250000 0.384739 Hg\n0.757078 0.750000 0.115261 Hg\n0.069045 0.750000 0.862233 O\n0.569045 0.250000 0.637767 O\n0.930955 0.250000 0.137767 O\n0.430955 0.750000 0.362233 O\n",
            "nsites": 8,
            "nelements": 2,
            "elements": [
                "Hg",
                "O"
            ],
            "chemical_system": "Hg-O",
            "density": 9.849066490124043,
            "density_atomic": 0.054769499133958774,
            "volume": 146.06670001551564,
            "volume_molar": 10.995427848026615,
            "formula_full": "Hg4 O4",
            "formula_reduced": "HgO",
            "formula_anonymous": "AB",
            "energy": -26.11099203,
            "energy_per_atom": -3.26387400375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -23.36299203,
            "band_gap": 1.1867,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:21.259000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1181530",
            "created_at": "2022-09-04T14:42:24.371274Z",
            "structure_string": "Fe4 H4 O8\n1.0\n12.848788 0.000000 0.000000\n0.000000 2.975705 0.000000\n0.000000 0.009807 4.693750\nFe H O\n4 4 8\ndirect\n0.663489 0.906823 0.307396 Fe\n0.163489 0.093177 0.692604 Fe\n0.331713 0.598443 0.236212 Fe\n0.831713 0.401557 0.763788 Fe\n0.352888 0.087715 0.751491 H\n0.852888 0.912285 0.248509 H\n0.513147 0.335705 0.192203 H\n0.013147 0.664295 0.807797 H\n0.300520 0.088167 0.912324 O\n0.800520 0.911833 0.087676 O\n0.703551 0.407344 0.558672 O\n0.203551 0.592656 0.441328 O\n0.405644 0.097864 0.395313 O\n0.905644 0.902136 0.604687 O\n0.583729 0.407802 0.119028 O\n0.083729 0.592198 0.880972 O\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Fe",
                "H",
                "O"
            ],
            "chemical_system": "Fe-H-O",
            "density": 3.288539277534966,
            "density_atomic": 0.08915546923874819,
            "volume": 179.46178890219088,
            "volume_molar": 6.754650961314996,
            "formula_full": "Fe4 H4 O8",
            "formula_reduced": "FeHO2",
            "formula_anonymous": "ABC2",
            "energy": -108.96978762,
            "energy_per_atom": -6.81061172625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -94.44978762,
            "band_gap": 2.0028,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:43.546000Z",
            "spacegroup": 4
        },
        {
            "id": "mp-1181006",
            "created_at": "2022-09-04T14:42:13.105655Z",
            "structure_string": "Li4 V4 Te4 O20\n1.0\n5.221001 0.000000 0.000000\n0.000000 8.481022 0.000000\n0.000000 0.000000 9.657552\nLi V Te O\n4 4 4 20\ndirect\n0.037110 0.878619 0.975932 Li\n0.537110 0.621381 0.024068 Li\n0.462890 0.121381 0.475932 Li\n0.962890 0.378619 0.524068 Li\n0.542731 0.977688 0.147711 V\n0.042731 0.522312 0.852289 V\n0.957269 0.022312 0.647711 V\n0.457269 0.477688 0.352289 V\n0.462135 0.182677 0.852541 Te\n0.962135 0.317323 0.147459 Te\n0.037865 0.817323 0.352541 Te\n0.537865 0.682677 0.647459 Te\n0.687996 0.175586 0.081242 O\n0.187996 0.324414 0.918758 O\n0.812004 0.824414 0.581242 O\n0.312004 0.675586 0.418758 O\n0.844814 0.994644 0.812015 O\n0.344814 0.505356 0.187985 O\n0.655186 0.005356 0.312015 O\n0.155186 0.494644 0.687985 O\n0.285503 0.100084 0.690678 O\n0.785503 0.399916 0.309322 O\n0.214497 0.899916 0.190678 O\n0.714497 0.600084 0.809322 O\n0.336593 0.023519 0.969631 O\n0.836593 0.476481 0.030369 O\n0.163407 0.976481 0.469631 O\n0.663407 0.523519 0.530369 O\n0.714999 0.824102 0.089313 O\n0.214999 0.675898 0.910687 O\n0.785001 0.175898 0.589313 O\n0.285001 0.324102 0.410687 O\n",
            "nsites": 32,
            "nelements": 4,
            "elements": [
                "Li",
                "V",
                "Te",
                "O"
            ],
            "chemical_system": "Li-O-Te-V",
            "density": 4.123548038884939,
            "density_atomic": 0.07483089799210461,
            "volume": 427.63084312280085,
            "volume_molar": 8.047666033134327,
            "formula_full": "Li4 V4 Te4 O20",
            "formula_reduced": "LiVTeO5",
            "formula_anonymous": "ABCD5",
            "energy": -221.95796879,
            "energy_per_atom": -6.9361865246875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -201.41796879,
            "band_gap": 2.7905000000000006,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:46.792000Z",
            "spacegroup": 19
        },
        {
            "id": "mp-561886",
            "created_at": "2022-09-04T14:42:16.369159Z",
            "structure_string": "Cs4 Nd4 P16 O48\n1.0\n9.154077 0.000000 0.000000\n0.000000 10.626090 0.000000\n0.000000 7.372049 10.905314\nCs Nd P O\n4 4 16 48\ndirect\n0.434294 0.775248 0.539175 Cs\n0.934294 0.224752 0.960825 Cs\n0.565706 0.224752 0.460825 Cs\n0.065706 0.775248 0.039175 Cs\n0.274010 0.316684 0.181408 Nd\n0.225990 0.316684 0.681408 Nd\n0.774010 0.683316 0.318592 Nd\n0.725990 0.683316 0.818592 Nd\n0.175059 0.675160 0.363903 P\n0.469758 0.967021 0.785049 P\n0.824941 0.324840 0.636097 P\n0.103885 0.200137 0.474566 P\n0.530242 0.032979 0.214951 P\n0.407062 0.614257 0.241337 P\n0.896115 0.799863 0.525434 P\n0.592938 0.385743 0.758663 P\n0.907062 0.385743 0.258663 P\n0.324941 0.675160 0.863903 P\n0.092938 0.614257 0.741337 P\n0.396115 0.200137 0.974566 P\n0.603885 0.799863 0.025434 P\n0.030242 0.967021 0.285049 P\n0.969758 0.032979 0.714951 P\n0.675059 0.324840 0.136097 P\n0.036876 0.422154 0.176981 O\n0.035526 0.632640 0.330839 O\n0.549311 0.266004 0.900322 O\n0.706577 0.837801 0.093593 O\n0.963124 0.577846 0.823019 O\n0.902225 0.878627 0.793021 O\n0.460844 0.046245 0.095397 O\n0.450689 0.733996 0.099678 O\n0.919750 0.923842 0.224805 O\n0.823609 0.514024 0.247788 O\n0.080250 0.076158 0.775195 O\n0.536876 0.577846 0.323019 O\n0.159896 0.840257 0.344247 O\n0.244469 0.572110 0.487093 O\n0.293423 0.162199 0.906407 O\n0.206577 0.162199 0.406407 O\n0.580250 0.923842 0.724805 O\n0.793693 0.278585 0.244072 O\n0.039156 0.046245 0.595397 O\n0.255531 0.572110 0.987093 O\n0.323609 0.485976 0.252212 O\n0.539156 0.953755 0.904603 O\n0.755531 0.427890 0.512907 O\n0.840562 0.700392 0.486486 O\n0.159438 0.299608 0.513514 O\n0.793423 0.837801 0.593593 O\n0.706307 0.278585 0.744072 O\n0.659896 0.159743 0.155753 O\n0.840104 0.159743 0.655753 O\n0.206307 0.721415 0.755928 O\n0.659438 0.700392 0.986486 O\n0.597775 0.878627 0.293021 O\n0.340562 0.299608 0.013514 O\n0.676391 0.514024 0.747788 O\n0.402225 0.121373 0.706979 O\n0.340104 0.840257 0.844247 O\n0.744469 0.427890 0.012907 O\n0.463124 0.422154 0.676981 O\n0.293693 0.721415 0.255928 O\n0.097775 0.121373 0.206979 O\n0.464474 0.632640 0.830839 O\n0.950689 0.266004 0.400322 O\n0.964474 0.367360 0.669161 O\n0.049311 0.733996 0.599678 O\n0.176391 0.485976 0.752212 O\n0.419750 0.076158 0.275195 O\n0.535526 0.367360 0.169161 O\n0.960844 0.953755 0.404603 O\n",
            "nsites": 72,
            "nelements": 4,
            "elements": [
                "Cs",
                "Nd",
                "P",
                "O"
            ],
            "chemical_system": "Cs-Nd-O-P",
            "density": 3.713328817050739,
            "density_atomic": 0.06787444171484659,
            "volume": 1060.7822058041472,
            "volume_molar": 8.87247188757759,
            "formula_full": "Cs4 Nd4 P16 O48",
            "formula_reduced": "CsNd(PO3)4",
            "formula_anonymous": "ABC4D12",
            "energy": -556.79145632,
            "energy_per_atom": -7.73321467111111,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -523.81545632,
            "band_gap": 5.493200000000001,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:42.919000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1519160",
            "created_at": "2022-09-04T14:46:31.102354Z",
            "structure_string": "Ba1 Sr1 Y1 Nb1 O6\n1.0\n0.000000 -4.252464 -4.252464\n4.252464 0.000000 -4.252464\n4.252464 -4.252464 -0.000000\nBa Sr Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 0.000000 Nb\n0.762898 0.237102 0.237102 O\n0.237102 0.762898 0.762898 O\n0.762898 0.237102 0.762898 O\n0.237102 0.762898 0.237102 O\n0.762898 0.762898 0.237102 O\n0.237102 0.237102 0.762898 O\n",
            "nsites": 10,
            "nelements": 5,
            "elements": [
                "Ba",
                "Sr",
                "Y",
                "Nb",
                "O"
            ],
            "chemical_system": "Ba-Nb-O-Sr-Y",
            "density": 5.428178335002468,
            "density_atomic": 0.06502016499559439,
            "volume": 153.79844084796733,
            "volume_molar": 9.261958594549931,
            "formula_full": "Ba1 Sr1 Y1 Nb1 O6",
            "formula_reduced": "BaSrYNbO6",
            "formula_anonymous": "ABCDE6",
            "energy": -84.07033459000002,
            "energy_per_atom": -8.407033459,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -79.94833459,
            "band_gap": 2.8734,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:30.262000Z",
            "spacegroup": 216
        }
    ]
}