GET /third-parties/MatprojStructure/?format=api&ordering=band_gap&page=54
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=55",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=53",
    "results": [
        {
            "id": "mp-1111281",
            "created_at": "2022-09-04T14:39:44.382191Z",
            "structure_string": "Li3 Ta1 F6\n1.0\n0.000000 4.037060 4.037060\n4.037060 0.000000 4.037060\n4.037060 4.037060 0.000000\nLi Ta F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.255067 0.255067 0.744933 F\n0.255067 0.744933 0.744933 F\n0.744933 0.744933 0.255067 F\n0.255067 0.744933 0.255067 F\n0.744933 0.255067 0.744933 F\n0.744933 0.255067 0.255067 F\n",
            "nsites": 10,
            "nelements": 3,
            "elements": [
                "Li",
                "Ta",
                "F"
            ],
            "chemical_system": "F-Li-Ta",
            "density": 3.98457852399109,
            "density_atomic": 0.07599314041915298,
            "volume": 131.59082444603965,
            "volume_molar": 7.924584675384998,
            "formula_full": "Li3 Ta1 F6",
            "formula_reduced": "Li3TaF6",
            "formula_anonymous": "AB3C6",
            "energy": -56.44795357,
            "energy_per_atom": -5.6447953570000005,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -53.67595357,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 1.7684724,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:42.050000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-1026721",
            "created_at": "2022-09-04T14:39:44.384530Z",
            "structure_string": "Ce1 Mg14 Mo1\n1.0\n6.466600 0.314918 0.000000\n-2.960573 5.127862 0.000000\n0.000000 0.000000 10.440164\nCe Mg Mo\n1 14 1\ndirect\n0.137851 0.318925 0.125000 Ce\n0.163604 0.331802 0.625000 Mg\n0.153919 0.826959 0.625000 Mg\n0.638908 0.315282 0.125000 Mg\n0.655084 0.330776 0.625000 Mg\n0.638908 0.823626 0.125000 Mg\n0.655084 0.824308 0.625000 Mg\n0.344613 0.167779 0.373386 Mg\n0.344613 0.167779 0.876614 Mg\n0.344613 0.676834 0.373386 Mg\n0.344613 0.676834 0.876614 Mg\n0.841816 0.170909 0.390459 Mg\n0.841816 0.170909 0.859541 Mg\n0.864571 0.682286 0.352316 Mg\n0.864571 0.682286 0.897684 Mg\n0.165415 0.832707 0.125000 Mo\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Ce",
                "Mg",
                "Mo"
            ],
            "chemical_system": "Ce-Mg-Mo",
            "density": 2.6887804515067795,
            "density_atomic": 0.04495293110442593,
            "volume": 355.9278473484166,
            "volume_molar": 13.396547482099733,
            "formula_full": "Ce1 Mg14 Mo1",
            "formula_reduced": "CeMg14Mo",
            "formula_anonymous": "ABC14",
            "energy": -37.47931971,
            "energy_per_atom": -2.342457481875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -37.47931971,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.2308632,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:30.140000Z",
            "spacegroup": 38
        },
        {
            "id": "mp-1094626",
            "created_at": "2022-09-04T14:39:44.387747Z",
            "structure_string": "Mg5 Ga1\n1.0\n1.562921 -8.214925 0.000000\n1.562921 8.214925 0.000000\n0.000000 0.000000 5.052877\nMg Ga\n5 1\ndirect\n0.000329 0.999671 0.500000 Mg\n0.331931 0.668069 0.500000 Mg\n0.667837 0.332163 0.500000 Mg\n0.113267 0.886733 0.000000 Mg\n0.442532 0.557468 0.000000 Mg\n0.777437 0.222563 0.000000 Ga\n",
            "nsites": 6,
            "nelements": 2,
            "elements": [
                "Mg",
                "Ga"
            ],
            "chemical_system": "Ga-Mg",
            "density": 2.4475786040461616,
            "density_atomic": 0.04624256320533758,
            "volume": 129.75059304903422,
            "volume_molar": 13.022938917246027,
            "formula_full": "Mg5 Ga1",
            "formula_reduced": "Mg5Ga",
            "formula_anonymous": "AB5",
            "energy": -11.1925697,
            "energy_per_atom": -1.8654282833333333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -11.1925697,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0240393,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:24.476000Z",
            "spacegroup": 38
        },
        {
            "id": "mp-20438",
            "created_at": "2022-09-04T14:39:44.390824Z",
            "structure_string": "Pu1 Te1\n1.0\n3.804364 0.000000 0.000000\n0.000000 3.804364 0.000000\n0.000000 0.000000 3.804364\nPu Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Te\n",
            "nsites": 2,
            "nelements": 2,
            "elements": [
                "Pu",
                "Te"
            ],
            "chemical_system": "Pu-Te",
            "density": 11.206722359829005,
            "density_atomic": 0.0363231752058408,
            "volume": 55.061265670364584,
            "volume_molar": 16.579334614534563,
            "formula_full": "Pu1 Te1",
            "formula_reduced": "PuTe",
            "formula_anonymous": "AB",
            "energy": -19.93263442,
            "energy_per_atom": -9.96631721,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -19.51063442,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 6.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:38.185000Z",
            "spacegroup": 221
        },
        {
            "id": "mp-582142",
            "created_at": "2022-09-04T14:39:44.392239Z",
            "structure_string": "Ce6 Bi8 Pd6\n1.0\n-5.041454 5.041454 5.041454\n5.041454 -5.041454 5.041454\n5.041454 5.041454 -5.041454\nCe Bi Pd\n6 8 6\ndirect\n0.625000 0.375000 0.250000 Ce\n0.250000 0.625000 0.375000 Ce\n0.750000 0.875000 0.125000 Ce\n0.875000 0.125000 0.750000 Ce\n0.375000 0.250000 0.625000 Ce\n0.125000 0.750000 0.875000 Ce\n0.500000 0.000000 0.829846 Bi\n0.170154 0.170154 0.170154 Bi\n0.000000 0.829846 0.500000 Bi\n0.500000 0.000000 0.329846 Bi\n0.329846 0.500000 0.000000 Bi\n0.829846 0.500000 0.000000 Bi\n0.670154 0.670154 0.670154 Bi\n0.000000 0.329846 0.500000 Bi\n0.875000 0.250000 0.125000 Pd\n0.250000 0.125000 0.875000 Pd\n0.125000 0.875000 0.250000 Pd\n0.625000 0.750000 0.375000 Pd\n0.750000 0.375000 0.625000 Pd\n0.375000 0.625000 0.750000 Pd\n",
            "nsites": 20,
            "nelements": 3,
            "elements": [
                "Ce",
                "Bi",
                "Pd"
            ],
            "chemical_system": "Bi-Ce-Pd",
            "density": 10.208883361876612,
            "density_atomic": 0.03902137581476662,
            "volume": 512.5395909908314,
            "volume_molar": 15.432927810098072,
            "formula_full": "Ce6 Bi8 Pd6",
            "formula_reduced": "Ce3Bi4Pd3",
            "formula_anonymous": "A3B3C4",
            "energy": -113.65242763,
            "energy_per_atom": -5.682621381500001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -113.65242763,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 2.63e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:44.585000Z",
            "spacegroup": 220
        },
        {
            "id": "mp-1078947",
            "created_at": "2022-09-04T14:39:43.130601Z",
            "structure_string": "Nd2 Al4 Au4\n1.0\n4.463168 0.000000 0.000000\n0.000000 4.463168 0.000000\n0.000000 0.000000 10.381658\nNd Al Au\n2 4 4\ndirect\n0.000000 0.500000 0.248607 Nd\n0.500000 0.000000 0.751393 Nd\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.871318 Al\n0.500000 0.000000 0.128682 Al\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.500000 0.629876 Au\n0.500000 0.000000 0.370124 Au\n",
            "nsites": 10,
            "nelements": 3,
            "elements": [
                "Nd",
                "Al",
                "Au"
            ],
            "chemical_system": "Al-Au-Nd",
            "density": 9.509309799076503,
            "density_atomic": 0.048355604055156126,
            "volume": 206.8012631709376,
            "volume_molar": 12.453863161611899,
            "formula_full": "Nd2 Al4 Au4",
            "formula_reduced": "Nd(AlAu)2",
            "formula_anonymous": "AB2C2",
            "energy": -45.08623248,
            "energy_per_atom": -4.508623248,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -45.08623248,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0030781,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:31.865000Z",
            "spacegroup": 129
        },
        {
            "id": "mp-1028230",
            "created_at": "2022-09-04T14:39:44.400210Z",
            "structure_string": "Mg14 Al1 B1\n1.0\n6.182916 -0.016780 0.000000\n-3.105990 5.379732 0.000000\n0.000000 0.000000 10.113546\nMg Al B\n14 1 1\ndirect\n0.170977 0.335488 0.625000 Mg\n0.170450 0.835225 0.625000 Mg\n0.675122 0.334991 0.125000 Mg\n0.665056 0.333631 0.625000 Mg\n0.675122 0.840129 0.125000 Mg\n0.665056 0.831425 0.625000 Mg\n0.325249 0.157424 0.358429 Mg\n0.325249 0.157424 0.891571 Mg\n0.325249 0.667825 0.358429 Mg\n0.325249 0.667825 0.891571 Mg\n0.835442 0.167722 0.375975 Mg\n0.835442 0.167722 0.874025 Mg\n0.841114 0.670558 0.366370 Mg\n0.841114 0.670558 0.883630 Mg\n0.159581 0.329790 0.125000 Al\n0.164526 0.832263 0.125000 B\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Mg",
                "Al",
                "B"
            ],
            "chemical_system": "Al-B-Mg",
            "density": 1.8691163079923547,
            "density_atomic": 0.04763690811203303,
            "volume": 335.87402361150345,
            "volume_molar": 12.641754048850233,
            "formula_full": "Mg14 Al1 B1",
            "formula_reduced": "Mg14AlB",
            "formula_anonymous": "ABC14",
            "energy": -29.81669997,
            "energy_per_atom": -1.863543748125,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -29.81669997,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 2.8e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:30.189000Z",
            "spacegroup": 38
        },
        {
            "id": "mp-20698",
            "created_at": "2022-09-04T14:39:44.401951Z",
            "structure_string": "Li2 Co2 As2\n1.0\n3.759629 0.000000 0.000000\n0.000000 3.759629 0.000000\n0.000000 0.000000 6.121854\nLi Co As\n2 2 2\ndirect\n0.000000 0.500000 0.671409 Li\n0.500000 0.000000 0.328591 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.769288 As\n0.000000 0.500000 0.230712 As\n",
            "nsites": 6,
            "nelements": 3,
            "elements": [
                "Li",
                "Co",
                "As"
            ],
            "chemical_system": "As-Co-Li",
            "density": 5.4037572079822285,
            "density_atomic": 0.06933911602384032,
            "volume": 86.53124447010642,
            "volume_molar": 8.685055572282542,
            "formula_full": "Li2 Co2 As2",
            "formula_reduced": "LiCoAs",
            "formula_anonymous": "ABC",
            "energy": -30.3700085,
            "energy_per_atom": -5.061668083333333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -30.3700085,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0075117,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:44.416000Z",
            "spacegroup": 129
        },
        {
            "id": "mp-21122",
            "created_at": "2022-09-04T14:39:44.401775Z",
            "structure_string": "Nd2 Sb4 Pd2\n1.0\n4.486470 0.000000 0.000000\n0.000000 4.486470 0.000000\n0.000000 0.000000 9.954336\nNd Sb Pd\n2 4 2\ndirect\n0.500000 0.000000 0.246850 Nd\n0.000000 0.500000 0.753150 Nd\n0.500000 0.000000 0.845202 Sb\n0.000000 0.500000 0.154798 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n",
            "nsites": 8,
            "nelements": 3,
            "elements": [
                "Nd",
                "Sb",
                "Pd"
            ],
            "chemical_system": "Nd-Pd-Sb",
            "density": 8.191136887743651,
            "density_atomic": 0.0399271356216676,
            "volume": 200.36498675498703,
            "volume_molar": 15.082826920175846,
            "formula_full": "Nd2 Sb4 Pd2",
            "formula_reduced": "NdSb2Pd",
            "formula_anonymous": "ABC2",
            "energy": -43.96967243,
            "energy_per_atom": -5.49620905375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -43.20167243,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0010032,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:33.746000Z",
            "spacegroup": 129
        },
        {
            "id": "mp-38586",
            "created_at": "2022-09-04T14:39:44.406239Z",
            "structure_string": "Ca2 Nd16 Se24\n1.0\n6.335091 6.331065 0.000000\n-6.335091 6.331065 0.000000\n0.000000 6.323642 13.409792\nCa Nd Se\n2 16 24\ndirect\n0.791602 0.416827 0.166725 Ca\n0.416827 0.791602 0.666725 Ca\n0.459640 0.707633 0.082917 Nd\n0.583539 0.711423 0.333265 Nd\n0.377654 0.124461 0.249995 Nd\n0.081683 0.458743 0.332714 Nd\n0.038912 0.916792 0.166642 Nd\n0.791556 0.042371 0.416588 Nd\n0.123154 0.749249 0.500978 Nd\n0.916792 0.038912 0.666642 Nd\n0.707633 0.459640 0.582917 Nd\n0.376946 0.248147 0.499774 Nd\n0.124461 0.377654 0.749995 Nd\n0.458743 0.081683 0.832714 Nd\n0.248147 0.376946 0.999774 Nd\n0.042371 0.791556 0.916588 Nd\n0.749249 0.123154 0.000978 Nd\n0.711423 0.583539 0.833265 Nd\n0.400862 0.048860 0.049480 Se\n0.120351 0.618211 0.117292 Se\n0.546517 0.400909 0.048486 Se\n0.428292 0.432311 0.285166 Se\n0.283737 0.784471 0.283644 Se\n0.071182 0.214270 0.216554 Se\n0.767876 0.764285 0.117037 Se\n0.733307 0.383091 0.382221 Se\n0.718501 0.069093 0.215867 Se\n0.450147 0.948427 0.450388 Se\n0.883509 0.733510 0.383576 Se\n0.764285 0.767876 0.617037 Se\n0.618211 0.120351 0.617292 Se\n0.098843 0.099103 0.450691 Se\n0.400909 0.546517 0.548486 Se\n0.069093 0.718501 0.715867 Se\n0.048860 0.400862 0.549480 Se\n0.784471 0.283737 0.783644 Se\n0.214270 0.071182 0.716554 Se\n0.099103 0.098843 0.950691 Se\n0.948427 0.450147 0.950388 Se\n0.733510 0.883509 0.883576 Se\n0.432311 0.428292 0.785166 Se\n0.383091 0.733307 0.882221 Se\n",
            "nsites": 42,
            "nelements": 3,
            "elements": [
                "Ca",
                "Nd",
                "Se"
            ],
            "chemical_system": "Ca-Nd-Se",
            "density": 6.611840977621793,
            "density_atomic": 0.03904519743036648,
            "volume": 1075.676466354233,
            "volume_molar": 15.423512125249037,
            "formula_full": "Ca2 Nd16 Se24",
            "formula_reduced": "Ca(Nd2Se3)4",
            "formula_anonymous": "AB8C12",
            "energy": -254.11548536,
            "energy_per_atom": -6.0503686990476195,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -242.78748536,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0019506,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:38.905000Z",
            "spacegroup": 9
        },
        {
            "id": "mp-1178448",
            "created_at": "2022-09-04T14:39:44.406837Z",
            "structure_string": "Cr3 N15 O45\n1.0\n5.433545 -9.411176 0.000000\n5.433545 9.411176 0.000000\n0.000000 0.000000 9.885878\nCr N O\n3 15 45\ndirect\n0.000000 0.305635 0.333333 Cr\n0.305635 0.000000 0.666667 Cr\n0.694365 0.694365 0.000000 Cr\n0.251098 0.904370 0.954269 N\n0.095630 0.346728 0.620936 N\n0.317584 0.747141 0.575242 N\n0.000000 0.078813 0.333333 N\n0.252859 0.570444 0.241909 N\n0.078813 0.000000 0.666667 N\n0.429556 0.682416 0.908576 N\n0.653272 0.748902 0.287602 N\n0.346728 0.095630 0.379064 N\n0.748902 0.653272 0.712398 N\n0.570444 0.252859 0.758091 N\n0.921187 0.921187 0.000000 N\n0.682416 0.429556 0.091424 N\n0.747141 0.317584 0.424758 N\n0.904370 0.251098 0.045731 N\n0.000000 0.967684 0.333333 O\n0.099220 0.906578 0.602282 O\n0.189313 0.810548 0.040638 O\n0.226791 0.864446 0.827406 O\n0.300927 0.969149 0.349964 O\n0.185704 0.689642 0.571564 O\n0.116969 0.511230 0.261552 O\n0.030851 0.331779 0.016631 O\n0.394261 0.883031 0.594886 O\n0.135554 0.362345 0.494073 O\n0.322211 0.701373 0.227053 O\n0.093422 0.192641 0.268949 O\n0.189452 0.378765 0.707305 O\n0.298627 0.620838 0.893719 O\n0.032316 0.032316 0.000000 O\n0.379162 0.677789 0.560386 O\n0.310358 0.496062 0.238230 O\n0.503938 0.814296 0.904897 O\n0.192641 0.093422 0.731051 O\n0.488770 0.605739 0.928219 O\n0.621235 0.810687 0.373972 O\n0.637655 0.773209 0.160740 O\n0.378765 0.189452 0.292695 O\n0.362345 0.135554 0.505927 O\n0.331779 0.030851 0.983369 O\n0.668221 0.699073 0.683297 O\n0.496062 0.310358 0.761770 O\n0.807359 0.900780 0.935615 O\n0.605739 0.488770 0.071781 O\n0.699073 0.668221 0.316703 O\n0.511230 0.116969 0.738448 O\n0.773209 0.637655 0.839260 O\n0.620838 0.298627 0.106281 O\n0.900780 0.807359 0.064385 O\n0.810687 0.621235 0.626028 O\n0.677789 0.379162 0.439614 O\n0.701373 0.322211 0.772947 O\n0.814296 0.503938 0.095103 O\n0.689642 0.185704 0.428436 O\n0.883031 0.394261 0.405114 O\n0.810548 0.189313 0.959362 O\n0.864446 0.226791 0.172594 O\n0.969149 0.300927 0.650036 O\n0.906578 0.099220 0.397718 O\n0.967684 0.000000 0.666667 O\n",
            "nsites": 63,
            "nelements": 3,
            "elements": [
                "Cr",
                "N",
                "O"
            ],
            "chemical_system": "Cr-N-O",
            "density": 1.7837386810077183,
            "density_atomic": 0.06231149106314541,
            "volume": 1011.0494697704612,
            "volume_molar": 9.664574956001719,
            "formula_full": "Cr3 N15 O45",
            "formula_reduced": "Cr(NO3)5",
            "formula_anonymous": "AB5C15",
            "energy": -429.02838532,
            "energy_per_atom": -6.80997437015873,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -392.11638532,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 5.9067765,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:41.033000Z",
            "spacegroup": 154
        },
        {
            "id": "mp-674499",
            "created_at": "2022-09-04T14:39:49.599804Z",
            "structure_string": "Nb17 Ir3 S40\n1.0\n1.718702 19.040426 0.000000\n-1.718702 19.040426 0.000000\n0.000000 15.858152 18.971053\nNb Ir S\n17 3 40\ndirect\n0.591222 0.591222 0.406060 Nb\n0.000000 0.000000 0.500000 Nb\n0.408778 0.408778 0.593940 Nb\n0.799892 0.799892 0.950921 Nb\n0.200108 0.200108 0.049079 Nb\n0.209643 0.209643 0.790681 Nb\n0.000138 0.000138 0.249970 Nb\n0.590703 0.590703 0.910038 Nb\n0.600197 0.600197 0.149360 Nb\n0.799649 0.799649 0.450092 Nb\n0.790357 0.790357 0.209319 Nb\n0.399575 0.399575 0.349803 Nb\n0.409297 0.409297 0.089962 Nb\n0.200351 0.200351 0.549908 Nb\n0.600425 0.600425 0.650197 Nb\n0.999862 0.999862 0.750030 Nb\n0.399803 0.399803 0.850640 Nb\n0.792021 0.792021 0.706193 Ir\n0.000000 0.000000 0.000000 Ir\n0.207979 0.207979 0.293807 Ir\n0.333588 0.333588 0.979244 S\n0.670660 0.670660 0.278900 S\n0.732918 0.732918 0.078756 S\n0.066690 0.066690 0.366433 S\n0.133676 0.133676 0.177880 S\n0.467451 0.467451 0.468014 S\n0.533674 0.533674 0.278227 S\n0.532549 0.532549 0.531986 S\n0.863496 0.863496 0.584910 S\n0.866324 0.866324 0.822120 S\n0.933310 0.933310 0.633567 S\n0.933248 0.933248 0.378381 S\n0.268321 0.268321 0.667100 S\n0.267082 0.267082 0.921244 S\n0.329340 0.329340 0.721100 S\n0.333591 0.333591 0.477948 S\n0.666054 0.666054 0.779091 S\n0.666412 0.666412 0.020756 S\n0.733673 0.733673 0.578662 S\n0.733776 0.733776 0.831885 S\n0.066412 0.066412 0.121091 S\n0.063601 0.063601 0.872289 S\n0.133812 0.133812 0.678893 S\n0.131716 0.131716 0.924348 S\n0.466487 0.466487 0.221667 S\n0.472514 0.472514 0.965772 S\n0.527486 0.527486 0.034228 S\n0.533513 0.533513 0.778333 S\n0.866188 0.866188 0.321107 S\n0.868284 0.868284 0.075652 S\n0.933588 0.933588 0.878909 S\n0.936399 0.936399 0.127711 S\n0.266224 0.266224 0.168115 S\n0.266327 0.266327 0.421338 S\n0.333946 0.333946 0.220909 S\n0.666409 0.666409 0.522052 S\n0.731679 0.731679 0.332900 S\n0.066752 0.066752 0.621619 S\n0.136504 0.136504 0.415090 S\n0.466326 0.466326 0.721773 S\n",
            "nsites": 60,
            "nelements": 3,
            "elements": [
                "Nb",
                "Ir",
                "S"
            ],
            "chemical_system": "Ir-Nb-S",
            "density": 4.598747765888983,
            "density_atomic": 0.04832285377073578,
            "volume": 1241.6485227603812,
            "volume_molar": 12.462303630848465,
            "formula_full": "Nb17 Ir3 S40",
            "formula_reduced": "Nb17Ir3S40",
            "formula_anonymous": "A3B17C40",
            "energy": -433.17366104,
            "energy_per_atom": -7.2195610173333336,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -413.05366104,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0322169,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:45.184000Z",
            "spacegroup": 12
        }
    ]
}