GET /third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=62
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=is_theoretical&page=63",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=61",
    "results": [
        {
            "id": "mp-707530",
            "created_at": "2022-09-04T14:42:15.658357Z",
            "structure_string": "Na6 Al2 P4 H4 O18\n1.0\n3.558029 7.718111 0.000000\n-3.558029 7.718111 0.000000\n0.000000 0.825801 7.091491\nNa Al P H O\n6 2 4 4 18\ndirect\n0.765105 0.234895 0.000000 Na\n0.234895 0.765105 0.000000 Na\n0.610235 0.610235 0.290727 Na\n0.389765 0.389765 0.709273 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.377111 0.377111 0.225838 P\n0.622889 0.622889 0.774162 P\n0.119768 0.119768 0.290028 P\n0.880232 0.880232 0.709972 P\n0.062470 0.062470 0.596242 H\n0.937530 0.937530 0.403758 H\n0.193186 0.193186 0.824780 H\n0.806814 0.806814 0.175220 H\n0.476451 0.476451 0.212678 O\n0.523549 0.523549 0.787322 O\n0.333586 0.333586 0.430247 O\n0.666414 0.666414 0.569753 O\n0.168300 0.527618 0.119188 O\n0.527618 0.168300 0.119188 O\n0.831700 0.472382 0.880812 O\n0.472382 0.831700 0.880812 O\n0.990270 0.350522 0.223403 O\n0.350522 0.990270 0.223403 O\n0.009730 0.649478 0.776597 O\n0.649478 0.009730 0.776597 O\n0.025874 0.025874 0.241451 O\n0.974126 0.974126 0.758549 O\n0.120959 0.120959 0.515771 O\n0.879041 0.879041 0.484229 O\n0.243431 0.243431 0.895078 O\n0.756569 0.756569 0.104922 O\n",
            "nsites": 34,
            "nelements": 5,
            "elements": [
                "Na",
                "Al",
                "P",
                "H",
                "O"
            ],
            "chemical_system": "Al-H-Na-O-P",
            "density": 2.591399588650282,
            "density_atomic": 0.08729529995851376,
            "volume": 389.48259546800534,
            "volume_molar": 6.898585333760194,
            "formula_full": "Na6 Al2 P4 H4 O18",
            "formula_reduced": "Na3AlP2H2O9",
            "formula_anonymous": "AB2C2D3E9",
            "energy": -226.24281659,
            "energy_per_atom": -6.654200487941176,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -213.87681659,
            "band_gap": 4.4885,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0009008,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:39.647000Z",
            "spacegroup": 12
        },
        {
            "id": "mp-556750",
            "created_at": "2022-09-04T14:42:18.177792Z",
            "structure_string": "Co1 O2\n1.0\n1.535388 2.402946 0.000000\n-1.535388 2.402946 0.000000\n0.000000 0.736696 10.635734\nCo O\n1 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.205083 0.205083 0.407263 O\n0.794917 0.794917 0.592737 O\n",
            "nsites": 3,
            "nelements": 2,
            "elements": [
                "Co",
                "O"
            ],
            "chemical_system": "Co-O",
            "density": 1.9240050199716034,
            "density_atomic": 0.038226244977534136,
            "volume": 78.48011233546804,
            "volume_molar": 15.753942778160026,
            "formula_full": "Co1 O2",
            "formula_reduced": "CoO2",
            "formula_anonymous": "AB2",
            "energy": -19.75755073,
            "energy_per_atom": -6.585850243333333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -16.74555073,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 1.0000209,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:42.574000Z",
            "spacegroup": 12
        },
        {
            "id": "mp-1095240",
            "created_at": "2022-09-04T14:42:14.125536Z",
            "structure_string": "Ca3 Ge4 Ir4\n1.0\n-3.827179 3.827179 3.827179\n3.827179 -3.827179 3.827179\n3.827179 3.827179 -3.827179\nCa Ge Ir\n3 4 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.625295 0.000000 0.000000 Ge\n0.000000 0.625295 0.000000 Ge\n0.000000 0.000000 0.625295 Ge\n0.374705 0.374705 0.374705 Ge\n0.268495 0.000000 0.000000 Ir\n0.000000 0.268495 0.000000 Ir\n0.000000 0.000000 0.268495 Ir\n0.731505 0.731505 0.731505 Ir\n",
            "nsites": 11,
            "nelements": 3,
            "elements": [
                "Ca",
                "Ge",
                "Ir"
            ],
            "chemical_system": "Ca-Ge-Ir",
            "density": 8.735954654672522,
            "density_atomic": 0.049056478452094994,
            "volume": 224.23134205896585,
            "volume_molar": 12.275933678934551,
            "formula_full": "Ca3 Ge4 Ir4",
            "formula_reduced": "Ca3(GeIr)4",
            "formula_anonymous": "A3B4C4",
            "energy": -67.25917816,
            "energy_per_atom": -6.114470741818182,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -67.25917816,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0099573,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:39.654000Z",
            "spacegroup": 217
        },
        {
            "id": "mp-1189428",
            "created_at": "2022-09-04T14:42:15.651805Z",
            "structure_string": "Cs4 Ir2 Cl10 O2\n1.0\n3.595765 -8.974723 0.000000\n3.595765 8.974723 0.000000\n0.000000 0.000000 8.723788\nCs Ir Cl O\n4 2 10 2\ndirect\n0.528251 0.471749 0.750000 Cs\n0.471749 0.528251 0.250000 Cs\n0.241043 0.758957 0.750000 Cs\n0.758957 0.241043 0.250000 Cs\n0.890278 0.109722 0.750000 Ir\n0.109722 0.890278 0.250000 Ir\n0.755916 0.244084 0.750000 Cl\n0.244084 0.755916 0.250000 Cl\n0.651825 0.881390 0.557779 Cl\n0.881390 0.651825 0.442221 Cl\n0.651825 0.881390 0.942221 Cl\n0.881390 0.651825 0.057779 Cl\n0.348175 0.118610 0.442221 Cl\n0.118610 0.348175 0.557779 Cl\n0.348175 0.118610 0.057779 Cl\n0.118610 0.348175 0.942221 Cl\n0.991036 0.008964 0.750000 O\n0.008964 0.991036 0.250000 O\n",
            "nsites": 18,
            "nelements": 4,
            "elements": [
                "Cs",
                "Ir",
                "Cl",
                "O"
            ],
            "chemical_system": "Cl-Cs-Ir-O",
            "density": 3.8415596985758875,
            "density_atomic": 0.031968705609147614,
            "volume": 563.050635207746,
            "volume_molar": 18.837612112380324,
            "formula_full": "Cs4 Ir2 Cl10 O2",
            "formula_reduced": "Cs2IrCl5O",
            "formula_anonymous": "ABC2D5",
            "energy": -77.95765069999999,
            "energy_per_atom": -4.330980594444444,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -70.4436507,
            "band_gap": 0.9334,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 4.001188,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:37.805000Z",
            "spacegroup": 63
        },
        {
            "id": "mp-28773",
            "created_at": "2022-09-04T14:42:15.655315Z",
            "structure_string": "Na16 Ga8 S20\n1.0\n6.178457 0.000000 0.000000\n0.000000 8.048313 0.000000\n0.000000 0.480464 20.107201\nNa Ga S\n16 8 20\ndirect\n0.743775 0.076156 0.956985 Na\n0.243775 0.923844 0.543015 Na\n0.256225 0.923844 0.043015 Na\n0.756225 0.076156 0.456985 Na\n0.458556 0.401988 0.897371 Na\n0.958556 0.598012 0.602629 Na\n0.541444 0.598012 0.102629 Na\n0.041444 0.401988 0.397371 Na\n0.475074 0.346565 0.716635 Na\n0.975074 0.653435 0.783365 Na\n0.524926 0.653435 0.283365 Na\n0.024926 0.346565 0.216635 Na\n0.500337 0.888374 0.700273 Na\n0.000337 0.111626 0.799727 Na\n0.499663 0.111626 0.299727 Na\n0.999663 0.888374 0.200273 Na\n0.086591 0.346045 0.036552 Ga\n0.913409 0.653955 0.963448 Ga\n0.413409 0.346045 0.536552 Ga\n0.067374 0.833446 0.365725 Ga\n0.567374 0.166554 0.134275 Ga\n0.932626 0.166554 0.634275 Ga\n0.432626 0.833446 0.865725 Ga\n0.586591 0.653955 0.463448 Ga\n0.523729 0.388848 0.426142 S\n0.976271 0.388848 0.926142 S\n0.476271 0.611152 0.573858 S\n0.015667 0.631948 0.292682 S\n0.515667 0.368052 0.207318 S\n0.984333 0.368052 0.707318 S\n0.023729 0.611152 0.073858 S\n0.484333 0.631948 0.792682 S\n0.570611 0.135278 0.597622 S\n0.070611 0.864722 0.902378 S\n0.429389 0.864722 0.402378 S\n0.929389 0.135278 0.097622 S\n0.563682 0.741985 0.970093 S\n0.063682 0.258015 0.529907 S\n0.436318 0.258015 0.029907 S\n0.936318 0.741985 0.470093 S\n0.522719 0.091010 0.827650 S\n0.022719 0.908990 0.672350 S\n0.477281 0.908990 0.172350 S\n0.977281 0.091010 0.327650 S\n",
            "nsites": 44,
            "nelements": 3,
            "elements": [
                "Na",
                "Ga",
                "S"
            ],
            "chemical_system": "Ga-Na-S",
            "density": 2.602312819923518,
            "density_atomic": 0.044006433323019234,
            "volume": 999.8538094879898,
            "volume_molar": 13.684682682179316,
            "formula_full": "Na16 Ga8 S20",
            "formula_reduced": "Na4Ga2S5",
            "formula_anonymous": "A2B4C5",
            "energy": -182.65318827,
            "energy_per_atom": -4.151208824318181,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -172.59318827,
            "band_gap": 2.7865999999999995,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.78e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:43.033000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1192688",
            "created_at": "2022-09-04T14:42:18.305106Z",
            "structure_string": "Zn4 N24\n1.0\n3.556600 0.000000 0.000000\n0.000000 16.690504 0.000000\n-3.014471 0.000000 7.110359\nZn N\n4 24\ndirect\n0.936822 0.916021 0.399399 Zn\n0.936822 0.583979 0.899399 Zn\n0.063178 0.083979 0.600601 Zn\n0.063178 0.416021 0.100601 Zn\n0.382031 0.864550 0.336214 N\n0.382031 0.635450 0.836214 N\n0.617969 0.135450 0.663786 N\n0.617969 0.364550 0.163786 N\n0.292911 0.803280 0.240428 N\n0.292911 0.696720 0.740428 N\n0.707089 0.196720 0.759572 N\n0.707089 0.303280 0.259572 N\n0.205933 0.746052 0.150703 N\n0.205933 0.753948 0.650703 N\n0.794067 0.253948 0.849297 N\n0.794067 0.246052 0.349297 N\n0.162791 0.963804 0.666212 N\n0.162791 0.536196 0.166212 N\n0.837209 0.036196 0.333788 N\n0.837209 0.463804 0.833788 N\n0.390204 0.934224 0.814182 N\n0.390204 0.565776 0.314182 N\n0.609796 0.065776 0.185818 N\n0.609796 0.434224 0.685818 N\n0.603959 0.906415 0.954747 N\n0.603959 0.593585 0.454747 N\n0.396041 0.093585 0.045253 N\n0.396041 0.406415 0.545253 N\n",
            "nsites": 28,
            "nelements": 2,
            "elements": [
                "Zn",
                "N"
            ],
            "chemical_system": "N-Zn",
            "density": 2.3518340800914377,
            "density_atomic": 0.06633794704527789,
            "volume": 422.081195562007,
            "volume_molar": 9.077972756512477,
            "formula_full": "Zn4 N24",
            "formula_reduced": "ZnN6",
            "formula_anonymous": "AB6",
            "energy": -202.73758361,
            "energy_per_atom": -7.240627986071429,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -194.07358361,
            "band_gap": 3.3876,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.1049944,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:32.382000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-16623",
            "created_at": "2022-09-04T14:42:14.562424Z",
            "structure_string": "Dy2 Al14 Au6\n1.0\n7.425510 -4.050221 0.000000\n7.425510 4.050221 0.000000\n5.216331 0.000000 6.658257\nDy Al Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.430248 0.647249 0.832760 Al\n0.832760 0.430248 0.647249 Al\n0.647249 0.832760 0.430248 Al\n0.069752 0.667240 0.852751 Al\n0.852751 0.069752 0.667240 Al\n0.667240 0.852751 0.069752 Al\n0.569752 0.352751 0.167240 Al\n0.167240 0.569752 0.352751 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.332760 0.147249 0.930248 Al\n0.147249 0.930248 0.332760 Al\n0.930248 0.332760 0.147249 Al\n0.352751 0.167240 0.569752 Al\n0.750000 0.073803 0.426197 Au\n0.426197 0.750000 0.073803 Au\n0.073803 0.426197 0.750000 Au\n0.250000 0.926197 0.573803 Au\n0.573803 0.250000 0.926197 Au\n0.926197 0.573803 0.250000 Au\n",
            "nsites": 22,
            "nelements": 3,
            "elements": [
                "Dy",
                "Al",
                "Au"
            ],
            "chemical_system": "Al-Au-Dy",
            "density": 7.81374292960733,
            "density_atomic": 0.05493221642123696,
            "volume": 400.4935797838067,
            "volume_molar": 10.96285777697443,
            "formula_full": "Dy2 Al14 Au6",
            "formula_reduced": "DyAl7Au3",
            "formula_anonymous": "AB3C7",
            "energy": -92.53316484,
            "energy_per_atom": -4.2060529472727275,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -92.53316484,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0075042,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:41.612000Z",
            "spacegroup": 167
        },
        {
            "id": "mp-27970",
            "created_at": "2022-09-04T14:42:18.290862Z",
            "structure_string": "K2 Cd1 N12\n1.0\n1.942461 7.311807 0.000000\n-1.942461 7.311807 0.000000\n0.000000 0.636683 8.960319\nK Cd N\n2 1 12\ndirect\n0.653435 0.653435 0.824787 K\n0.346565 0.346565 0.175213 K\n0.000000 0.000000 0.500000 Cd\n0.601477 0.601477 0.493857 N\n0.398523 0.398523 0.506143 N\n0.672295 0.672295 0.416924 N\n0.327705 0.327705 0.583076 N\n0.741740 0.741740 0.344217 N\n0.258260 0.258260 0.655783 N\n0.000101 0.000101 0.761052 N\n0.999899 0.999899 0.238948 N\n0.933242 0.933242 0.846127 N\n0.066758 0.066758 0.153873 N\n0.869383 0.869383 0.933675 N\n0.130617 0.130617 0.066325 N\n",
            "nsites": 15,
            "nelements": 3,
            "elements": [
                "K",
                "Cd",
                "N"
            ],
            "chemical_system": "Cd-K-N",
            "density": 2.3401055709454512,
            "density_atomic": 0.05893330058308498,
            "volume": 254.52502832168366,
            "volume_molar": 10.218570316641104,
            "formula_full": "K2 Cd1 N12",
            "formula_reduced": "K2CdN12",
            "formula_anonymous": "AB2C12",
            "energy": -105.71464813,
            "energy_per_atom": -7.047643208666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -101.38264813,
            "band_gap": 2.8637,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 1e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:45.729000Z",
            "spacegroup": 12
        },
        {
            "id": "mp-571339",
            "created_at": "2022-09-04T14:42:18.321414Z",
            "structure_string": "Ba1 Cr2 As2\n1.0\n-2.065104 2.065104 6.496691\n2.065104 -2.065104 6.496691\n2.065104 2.065104 -6.496691\nBa Cr As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.351788 0.351788 0.000000 As\n0.648212 0.648212 0.000000 As\n",
            "nsites": 5,
            "nelements": 3,
            "elements": [
                "Ba",
                "Cr",
                "As"
            ],
            "chemical_system": "As-Ba-Cr",
            "density": 5.860978677362443,
            "density_atomic": 0.04511634886000377,
            "volume": 110.82457083384611,
            "volume_molar": 13.348023304560238,
            "formula_full": "Ba1 Cr2 As2",
            "formula_reduced": "Ba(CrAs)2",
            "formula_anonymous": "AB2C2",
            "energy": -32.85743879,
            "energy_per_atom": -6.571487758000001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -32.85743879,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 4.6603562,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:43.775000Z",
            "spacegroup": 139
        },
        {
            "id": "mp-17465",
            "created_at": "2022-09-04T14:42:18.334419Z",
            "structure_string": "Gd4 Cu2 Se8 O24\n1.0\n7.007556 0.000000 0.000000\n0.000000 8.157075 0.000000\n0.000000 3.671524 10.262173\nGd Cu Se O\n4 2 8 24\ndirect\n0.656620 0.760035 0.587184 Gd\n0.156620 0.739965 0.412816 Gd\n0.343380 0.239965 0.412816 Gd\n0.843380 0.260035 0.587184 Gd\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.826803 0.136382 0.318581 Se\n0.326803 0.363618 0.681419 Se\n0.672292 0.879030 0.864247 Se\n0.172292 0.620970 0.135753 Se\n0.327708 0.120970 0.135753 Se\n0.827708 0.379030 0.864247 Se\n0.673197 0.636382 0.318581 Se\n0.173197 0.863618 0.681419 Se\n0.344827 0.914353 0.556521 O\n0.844827 0.585647 0.443479 O\n0.655173 0.085647 0.443479 O\n0.155173 0.414353 0.556521 O\n0.110938 0.072251 0.663480 O\n0.610938 0.427749 0.336520 O\n0.889062 0.927749 0.336520 O\n0.389062 0.572251 0.663480 O\n0.502443 0.714384 0.401552 O\n0.002443 0.785616 0.598448 O\n0.779091 0.469962 0.699989 O\n0.279091 0.030038 0.300011 O\n0.220909 0.530038 0.300011 O\n0.720909 0.969962 0.699989 O\n0.886160 0.177882 0.848088 O\n0.386160 0.322118 0.151912 O\n0.113840 0.822118 0.151912 O\n0.613840 0.677882 0.848088 O\n0.891880 0.821903 0.940247 O\n0.391880 0.678097 0.059753 O\n0.108120 0.178097 0.059753 O\n0.608120 0.321903 0.940247 O\n0.497557 0.285616 0.598448 O\n0.997557 0.214384 0.401552 O\n",
            "nsites": 38,
            "nelements": 4,
            "elements": [
                "Gd",
                "Cu",
                "Se",
                "O"
            ],
            "chemical_system": "Cu-Gd-O-Se",
            "density": 5.015486174624454,
            "density_atomic": 0.06478034139019295,
            "volume": 586.597711350635,
            "volume_molar": 9.29624733486151,
            "formula_full": "Gd4 Cu2 Se8 O24",
            "formula_reduced": "Gd2Cu(SeO3)4",
            "formula_anonymous": "AB2C4D12",
            "energy": -291.34298617,
            "energy_per_atom": -7.666920688684211,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -274.85498617,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 23.0696993,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:46.213000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-11265",
            "created_at": "2022-09-04T14:42:14.571435Z",
            "structure_string": "Ba4 Ca4 Sn4\n1.0\n5.325224 0.000000 0.000000\n0.000000 8.910542 0.000000\n0.000000 0.000000 9.775419\nBa Ca Sn\n4 4 4\ndirect\n0.250000 0.021431 0.181390 Ba\n0.750000 0.978569 0.818610 Ba\n0.250000 0.521431 0.318610 Ba\n0.750000 0.478569 0.681390 Ba\n0.750000 0.855837 0.428657 Ca\n0.250000 0.644163 0.928657 Ca\n0.750000 0.355837 0.071343 Ca\n0.250000 0.144163 0.571343 Ca\n0.250000 0.274894 0.891571 Sn\n0.750000 0.225106 0.391571 Sn\n0.250000 0.774894 0.608429 Sn\n0.750000 0.725106 0.108429 Sn\n",
            "nsites": 12,
            "nelements": 3,
            "elements": [
                "Ba",
                "Ca",
                "Sn"
            ],
            "chemical_system": "Ba-Ca-Sn",
            "density": 4.240256344700143,
            "density_atomic": 0.025870442809474533,
            "volume": 463.84981070386783,
            "volume_molar": 23.27807376298372,
            "formula_full": "Ba4 Ca4 Sn4",
            "formula_reduced": "BaCaSn",
            "formula_anonymous": "ABC",
            "energy": -39.84998796,
            "energy_per_atom": -3.32083233,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -39.84998796,
            "band_gap": 0.2437,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0014787,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:40.361000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-722262",
            "created_at": "2022-09-04T14:42:19.887963Z",
            "structure_string": "Ca4 B12 H12 O28\n1.0\n8.196541 0.000000 0.000000\n0.000000 7.297728 0.000000\n0.000000 1.178077 8.393426\nCa B H O\n4 12 12 28\ndirect\n0.293707 0.074057 0.611989 Ca\n0.793707 0.925943 0.888011 Ca\n0.706293 0.925943 0.388011 Ca\n0.206293 0.074057 0.111989 Ca\n0.460918 0.311958 0.832782 B\n0.960918 0.688042 0.667218 B\n0.539082 0.688042 0.167218 B\n0.039082 0.311958 0.332782 B\n0.353708 0.779764 0.385581 B\n0.853708 0.220236 0.114419 B\n0.646292 0.220236 0.614419 B\n0.146292 0.779764 0.885581 B\n0.308331 0.486533 0.282175 B\n0.808331 0.513467 0.217825 B\n0.691669 0.513467 0.717825 B\n0.191669 0.486533 0.782175 B\n0.449630 0.352018 0.066660 H\n0.949630 0.647982 0.433340 H\n0.550370 0.647982 0.933340 H\n0.050370 0.352018 0.566660 H\n0.457226 0.687446 0.611246 H\n0.957226 0.312554 0.888754 H\n0.542774 0.312554 0.388754 H\n0.042774 0.687446 0.111246 H\n0.383513 0.866346 0.919309 H\n0.883513 0.133654 0.580691 H\n0.616487 0.133654 0.080691 H\n0.116487 0.866346 0.419309 H\n0.276448 0.923711 0.880254 O\n0.776448 0.076289 0.619746 O\n0.723552 0.076289 0.119746 O\n0.223552 0.923711 0.380254 O\n0.457487 0.831065 0.245420 O\n0.957487 0.168935 0.254580 O\n0.542513 0.168935 0.754580 O\n0.042513 0.831065 0.745420 O\n0.293759 0.342020 0.760235 O\n0.793759 0.657980 0.739765 O\n0.706241 0.657980 0.239765 O\n0.206241 0.342020 0.260235 O\n0.444744 0.244185 0.005247 O\n0.944744 0.755815 0.494753 O\n0.555256 0.755815 0.994753 O\n0.055256 0.244185 0.505247 O\n0.455297 0.799432 0.533908 O\n0.955297 0.200568 0.966092 O\n0.544703 0.200568 0.466092 O\n0.044703 0.799432 0.033908 O\n0.279022 0.599075 0.394528 O\n0.779022 0.400925 0.105472 O\n0.720978 0.400925 0.605472 O\n0.220978 0.599075 0.894528 O\n0.448273 0.509344 0.190133 O\n0.948273 0.490656 0.309867 O\n0.551727 0.490656 0.809867 O\n0.051727 0.509344 0.690133 O\n",
            "nsites": 56,
            "nelements": 4,
            "elements": [
                "Ca",
                "B",
                "H",
                "O"
            ],
            "chemical_system": "B-Ca-H-O",
            "density": 2.4809826342642736,
            "density_atomic": 0.11153995711497995,
            "volume": 502.06223355701053,
            "volume_molar": 5.3990882870719865,
            "formula_full": "Ca4 B12 H12 O28",
            "formula_reduced": "CaB3H3O7",
            "formula_anonymous": "AB3C3D7",
            "energy": -407.18682008,
            "energy_per_atom": -7.271193215714286,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -387.95082008,
            "band_gap": 5.7435,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0007017,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:44.810000Z",
            "spacegroup": 14
        }
    ]
}