GET /third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=68
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=69",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=67",
    "results": [
        {
            "id": "mp-1111079",
            "created_at": "2022-09-04T14:44:05.768656Z",
            "structure_string": "K3 Sc1 F6\n1.0\n0.000000 4.546828 4.546828\n4.546828 0.000000 4.546828\n4.546828 4.546828 0.000000\nK Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.776816 0.223184 0.223184 F\n0.223184 0.223184 0.776816 F\n0.223184 0.776816 0.776816 F\n0.223184 0.776816 0.223184 F\n0.776816 0.223184 0.776816 F\n0.776816 0.776816 0.223184 F\n",
            "nsites": 10,
            "nelements": 3,
            "elements": [
                "K",
                "Sc",
                "F"
            ],
            "chemical_system": "F-K-Sc",
            "density": 2.439956172631971,
            "density_atomic": 0.053191768155203746,
            "volume": 187.99901463741247,
            "volume_molar": 11.321565288877983,
            "formula_full": "K3 Sc1 F6",
            "formula_reduced": "K3ScF6",
            "formula_anonymous": "AB3C6",
            "energy": -56.47542215,
            "energy_per_atom": -5.647542215,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -53.70342215,
            "band_gap": 6.1606000000000005,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0011573,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:28.066000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-1201672",
            "created_at": "2022-09-04T14:41:02.236293Z",
            "structure_string": "Na4 Zn8 B20 H80\n1.0\n16.754113 0.000000 0.000000\n0.000000 9.150922 0.000000\n0.000000 3.300282 8.694480\nNa Zn B H\n4 8 20 80\ndirect\n0.935391 0.329154 0.305451 Na\n0.435391 0.170846 0.694549 Na\n0.064609 0.670846 0.694549 Na\n0.564609 0.829154 0.305451 Na\n0.271635 0.875431 0.295173 Zn\n0.771635 0.624569 0.704827 Zn\n0.728365 0.124569 0.704827 Zn\n0.228365 0.375431 0.295173 Zn\n0.126758 0.109009 0.865437 Zn\n0.626758 0.390991 0.134563 Zn\n0.873242 0.890991 0.134563 Zn\n0.373242 0.609009 0.865437 Zn\n0.816740 0.222883 0.522611 B\n0.316740 0.277117 0.477389 B\n0.183260 0.777117 0.477389 B\n0.683260 0.722883 0.522611 B\n0.599096 0.146519 0.705192 B\n0.099096 0.353481 0.294808 B\n0.400904 0.853481 0.294808 B\n0.900904 0.646519 0.705192 B\n0.209636 0.023456 0.072895 B\n0.709636 0.476544 0.927105 B\n0.790364 0.976544 0.927105 B\n0.290364 0.523456 0.072895 B\n0.088222 0.914499 0.796024 B\n0.588222 0.585501 0.203976 B\n0.911778 0.085501 0.203976 B\n0.411778 0.414499 0.796024 B\n0.396522 0.860535 0.775131 B\n0.896522 0.639465 0.224869 B\n0.603478 0.139465 0.224869 B\n0.103478 0.360535 0.775131 B\n0.791604 0.084146 0.563498 H\n0.291604 0.415854 0.436502 H\n0.208396 0.915854 0.436502 H\n0.708396 0.584146 0.563498 H\n0.798578 0.282656 0.388572 H\n0.298578 0.217344 0.611428 H\n0.201422 0.717344 0.611428 H\n0.701422 0.782656 0.388572 H\n0.785039 0.304168 0.590985 H\n0.285039 0.195832 0.409015 H\n0.214961 0.695832 0.409015 H\n0.714961 0.804168 0.590985 H\n0.886849 0.211866 0.557644 H\n0.386849 0.288134 0.442356 H\n0.113151 0.788134 0.442356 H\n0.613151 0.711866 0.557644 H\n0.560196 0.077510 0.819100 H\n0.060196 0.422490 0.180900 H\n0.439804 0.922490 0.180900 H\n0.939804 0.577510 0.819100 H\n0.644477 0.236079 0.743289 H\n0.144477 0.263921 0.256711 H\n0.355523 0.763921 0.256711 H\n0.855523 0.736079 0.743289 H\n0.633926 0.042096 0.669325 H\n0.133926 0.457904 0.330675 H\n0.366074 0.957904 0.330675 H\n0.866074 0.542096 0.669325 H\n0.565183 0.227997 0.589761 H\n0.065183 0.272003 0.410239 H\n0.434817 0.772003 0.410239 H\n0.934817 0.727997 0.589761 H\n0.239197 0.068295 0.943702 H\n0.739197 0.431705 0.056298 H\n0.760803 0.931705 0.056298 H\n0.260803 0.568295 0.943702 H\n0.138385 0.051634 0.086294 H\n0.638385 0.448366 0.913706 H\n0.861615 0.948366 0.913706 H\n0.361615 0.551634 0.086294 H\n0.215142 0.879035 0.119989 H\n0.715142 0.620965 0.880011 H\n0.784858 0.120965 0.880011 H\n0.284858 0.379035 0.119989 H\n0.246278 0.093375 0.143085 H\n0.746278 0.406625 0.856915 H\n0.753722 0.906625 0.856915 H\n0.253722 0.593375 0.143085 H\n0.146621 0.003718 0.738038 H\n0.646621 0.496282 0.261962 H\n0.853379 0.996282 0.261962 H\n0.353379 0.503718 0.738038 H\n0.117141 0.786209 0.861811 H\n0.617141 0.713791 0.138189 H\n0.882859 0.213791 0.138189 H\n0.382859 0.286209 0.861811 H\n0.047925 0.947768 0.893986 H\n0.547925 0.552232 0.106014 H\n0.952075 0.052232 0.106014 H\n0.452075 0.447768 0.893986 H\n0.045052 0.929972 0.687678 H\n0.545052 0.570028 0.312322 H\n0.954948 0.070028 0.312322 H\n0.454948 0.429972 0.687678 H\n0.430535 0.926425 0.654889 H\n0.930535 0.573575 0.345111 H\n0.569465 0.073575 0.345111 H\n0.069465 0.426425 0.654889 H\n0.334545 0.803480 0.740523 H\n0.834545 0.696520 0.259477 H\n0.665455 0.196520 0.259477 H\n0.165455 0.303480 0.740523 H\n0.445763 0.762157 0.857892 H\n0.945763 0.737843 0.142108 H\n0.554237 0.237843 0.142108 H\n0.054237 0.262157 0.857892 H\n0.374687 0.937017 0.851299 H\n0.874687 0.562983 0.148701 H\n0.625313 0.062983 0.148701 H\n0.125313 0.437017 0.851299 H\n",
            "nsites": 112,
            "nelements": 4,
            "elements": [
                "Na",
                "Zn",
                "B",
                "H"
            ],
            "chemical_system": "B-H-Na-Zn",
            "density": 1.136200856688692,
            "density_atomic": 0.08402105222251237,
            "volume": 1332.9992547985614,
            "volume_molar": 7.167418879796466,
            "formula_full": "Na4 Zn8 B20 H80",
            "formula_reduced": "NaZn2(BH4)5",
            "formula_anonymous": "AB2C5D20",
            "energy": -447.46740658,
            "energy_per_atom": -3.9952447016071426,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -433.14740658,
            "band_gap": 6.1595,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0030799,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:56.858000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1179548",
            "created_at": "2022-09-04T14:41:19.905445Z",
            "structure_string": "Si2 H24 N4 O8 F12\n1.0\n3.711307 6.768928 0.000000\n-3.711307 6.768928 0.000000\n0.000000 6.520381 8.371340\nSi H N O F\n2 24 4 8 12\ndirect\n0.115527 0.884473 0.250000 Si\n0.884473 0.115527 0.750000 Si\n0.386353 0.174148 0.682952 H\n0.825852 0.613647 0.817048 H\n0.613647 0.825852 0.317048 H\n0.174148 0.386353 0.182952 H\n0.208772 0.083113 0.871257 H\n0.916887 0.791228 0.628743 H\n0.791228 0.916887 0.128743 H\n0.083113 0.208772 0.371257 H\n0.441961 0.093032 0.845427 H\n0.906968 0.558039 0.654573 H\n0.558039 0.906968 0.154573 H\n0.093032 0.441961 0.345427 H\n0.224870 0.404297 0.872002 H\n0.595703 0.775130 0.627998 H\n0.775130 0.595703 0.127998 H\n0.404297 0.224870 0.372002 H\n0.651275 0.215821 0.425920 H\n0.784179 0.348725 0.074080 H\n0.348725 0.784179 0.574080 H\n0.215821 0.651275 0.925920 H\n0.436805 0.432249 0.426071 H\n0.567751 0.563195 0.073929 H\n0.563195 0.567751 0.573929 H\n0.432249 0.436805 0.926071 H\n0.317059 0.167878 0.801206 N\n0.832122 0.682941 0.698794 N\n0.682941 0.832122 0.198794 N\n0.167878 0.317059 0.301206 N\n0.202237 0.388882 0.793387 O\n0.611118 0.797763 0.706613 O\n0.797763 0.611118 0.206613 O\n0.388882 0.202237 0.293387 O\n0.489264 0.270849 0.463417 O\n0.729151 0.510736 0.036583 O\n0.510736 0.729151 0.536583 O\n0.270849 0.489264 0.963417 O\n0.274070 0.717395 0.369024 F\n0.282605 0.725930 0.130976 F\n0.725930 0.282605 0.630976 F\n0.717395 0.274070 0.869024 F\n0.957760 0.721815 0.368905 F\n0.278185 0.042240 0.131095 F\n0.042240 0.278185 0.631095 F\n0.721815 0.957760 0.868905 F\n0.945208 0.046197 0.367903 F\n0.953803 0.054792 0.132097 F\n0.054792 0.953803 0.632097 F\n0.046197 0.945208 0.867903 F\n",
            "nsites": 50,
            "nelements": 5,
            "elements": [
                "Si",
                "H",
                "N",
                "O",
                "F"
            ],
            "chemical_system": "F-H-N-O-Si",
            "density": 1.9438555462949254,
            "density_atomic": 0.11887711376960658,
            "volume": 420.6024054125677,
            "volume_molar": 5.065853778778137,
            "formula_full": "Si2 H24 N4 O8 F12",
            "formula_reduced": "SiH12N2(O2F3)2",
            "formula_anonymous": "AB2C4D6E12",
            "energy": -267.22505706,
            "energy_per_atom": -5.344501141199999,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -254.74105706,
            "band_gap": 6.159,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 5.8e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:16.735000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-11875",
            "created_at": "2022-09-04T14:43:54.880053Z",
            "structure_string": "C4 O4\n1.0\n5.963808 0.000000 0.000000\n0.000000 5.963808 0.000000\n0.000000 0.000000 5.963808\nC O\n4 4\ndirect\n0.959164 0.959164 0.959164 C\n0.540836 0.040836 0.459164 C\n0.459164 0.540836 0.040836 C\n0.040836 0.459164 0.540836 C\n0.069818 0.069818 0.069818 O\n0.430182 0.930182 0.569818 O\n0.569818 0.430182 0.930182 O\n0.930182 0.569818 0.430182 O\n",
            "nsites": 8,
            "nelements": 2,
            "elements": [
                "C",
                "O"
            ],
            "chemical_system": "C-O",
            "density": 0.8771074268368513,
            "density_atomic": 0.037715426848731616,
            "volume": 212.11479408906763,
            "volume_molar": 15.967314341034767,
            "formula_full": "C4 O4",
            "formula_reduced": "CO",
            "formula_anonymous": "AB",
            "energy": -62.03365367,
            "energy_per_atom": -7.75420670875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -59.28565367,
            "band_gap": 6.154100000000001,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0012079,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:21.767000Z",
            "spacegroup": 198
        },
        {
            "id": "mp-1187777",
            "created_at": "2022-09-04T14:39:19.200835Z",
            "structure_string": "Xe4\n1.0\n3.967823 -8.557248 0.000000\n3.967823 8.557248 0.000000\n0.000000 0.000000 5.078424\nXe\n4\ndirect\n0.366897 0.633103 0.485509 Xe\n0.866897 0.133103 0.014491 Xe\n0.133103 0.866897 0.985509 Xe\n0.633103 0.366897 0.514491 Xe\n",
            "nsites": 4,
            "nelements": 1,
            "elements": [
                "Xe"
            ],
            "chemical_system": "Xe",
            "density": 2.528746521824349,
            "density_atomic": 0.011598841907831548,
            "volume": 344.8620156896178,
            "volume_molar": 51.92019003150517,
            "formula_full": "Xe4",
            "formula_reduced": "Xe",
            "formula_anonymous": "A",
            "energy": -0.12689711,
            "energy_per_atom": -0.0317242775,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -0.12689711,
            "band_gap": 6.152100000000001,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:30.190000Z",
            "spacegroup": 64
        },
        {
            "id": "mp-1178731",
            "created_at": "2022-09-04T14:42:58.521711Z",
            "structure_string": "Y2 B12 H6 O24\n1.0\n7.298902 -4.263919 0.000000\n7.298902 4.263919 0.000000\n4.807980 0.000000 6.952576\nY B H O\n2 12 6 24\ndirect\n0.534357 0.534357 0.534357 Y\n0.034357 0.034357 0.034357 Y\n0.634841 0.411494 0.156541 B\n0.411494 0.156541 0.634841 B\n0.156541 0.634841 0.411494 B\n0.134841 0.656541 0.911494 B\n0.656541 0.911494 0.134841 B\n0.911494 0.134841 0.656541 B\n0.447274 0.746002 0.161511 B\n0.746002 0.161511 0.447274 B\n0.161511 0.447274 0.746002 B\n0.947274 0.661511 0.246002 B\n0.661511 0.246002 0.947274 B\n0.246002 0.947274 0.661511 B\n0.532663 0.884195 0.532098 H\n0.884195 0.532098 0.532663 H\n0.532098 0.532663 0.884195 H\n0.032663 0.032098 0.384195 H\n0.032098 0.384195 0.032663 H\n0.384195 0.032663 0.032098 H\n0.197303 0.592344 0.762298 O\n0.592344 0.762298 0.197303 O\n0.762298 0.197303 0.592344 O\n0.697303 0.262298 0.092344 O\n0.262298 0.092344 0.697303 O\n0.092344 0.697303 0.262298 O\n0.432768 0.841040 0.551718 O\n0.841040 0.551718 0.432768 O\n0.551718 0.432768 0.841040 O\n0.932768 0.051718 0.341040 O\n0.051718 0.341040 0.932768 O\n0.341040 0.932768 0.051718 O\n0.318622 0.674217 0.363610 O\n0.674217 0.363610 0.318622 O\n0.363610 0.318622 0.674217 O\n0.818622 0.863610 0.174217 O\n0.863610 0.174217 0.818622 O\n0.174217 0.818622 0.863610 O\n0.537016 0.597427 0.069557 O\n0.597427 0.069557 0.537016 O\n0.069557 0.537016 0.597427 O\n0.037016 0.569557 0.097427 O\n0.569557 0.097427 0.037016 O\n0.097427 0.037016 0.569557 O\n",
            "nsites": 44,
            "nelements": 4,
            "elements": [
                "Y",
                "B",
                "H",
                "O"
            ],
            "chemical_system": "B-H-O-Y",
            "density": 2.6766956547733627,
            "density_atomic": 0.10167412822634705,
            "volume": 432.75512431291423,
            "volume_molar": 5.9229824391446995,
            "formula_full": "Y2 B12 H6 O24",
            "formula_reduced": "YB6(HO4)3",
            "formula_anonymous": "AB3C6D12",
            "energy": -350.9216925,
            "energy_per_atom": -7.975493011363636,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -334.4336925,
            "band_gap": 6.151999999999999,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0019444,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:06.079000Z",
            "spacegroup": 161
        },
        {
            "id": "mp-1206962",
            "created_at": "2022-09-04T14:42:02.783699Z",
            "structure_string": "Li1 Ta1 F6\n1.0\n0.000000 3.991000 3.991000\n3.991000 0.000000 3.991000\n3.991000 3.991000 0.000000\nLi Ta F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.758969 0.241031 0.241031 F\n0.241031 0.758969 0.758969 F\n0.241031 0.758969 0.241031 F\n0.758969 0.241031 0.758969 F\n0.241031 0.241031 0.758969 F\n0.758969 0.758969 0.241031 F\n",
            "nsites": 8,
            "nelements": 3,
            "elements": [
                "Li",
                "Ta",
                "F"
            ],
            "chemical_system": "F-Li-Ta",
            "density": 3.942822730152578,
            "density_atomic": 0.06292378058074363,
            "volume": 127.137942542,
            "volume_molar": 9.570532324058952,
            "formula_full": "Li1 Ta1 F6",
            "formula_reduced": "LiTaF6",
            "formula_anonymous": "ABC6",
            "energy": -53.90179248,
            "energy_per_atom": -6.73772406,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -51.12979248,
            "band_gap": 6.1518,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 3.4e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:41.214000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-10694",
            "created_at": "2022-09-04T14:47:10.465598Z",
            "structure_string": "Sc1 F3\n1.0\n4.069590 0.000000 0.000000\n0.000000 4.069590 0.000000\n0.000000 0.000000 4.069590\nSc F\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
            "nsites": 4,
            "nelements": 2,
            "elements": [
                "Sc",
                "F"
            ],
            "chemical_system": "F-Sc",
            "density": 2.5118235797810775,
            "density_atomic": 0.059348263872189326,
            "volume": 67.39877022543207,
            "volume_molar": 10.147122033711224,
            "formula_full": "Sc1 F3",
            "formula_reduced": "ScF3",
            "formula_anonymous": "AB3",
            "energy": -29.26063189,
            "energy_per_atom": -7.3151579725,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -27.87463189,
            "band_gap": 6.1502,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.02e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:57.744000Z",
            "spacegroup": 221
        },
        {
            "id": "mp-560641",
            "created_at": "2022-09-04T14:46:58.530478Z",
            "structure_string": "Ba12 Cl5 F19\n1.0\n7.145826 -12.376934 0.000000\n7.145826 12.376934 0.000000\n0.000000 0.000000 4.329080\nBa Cl F\n12 5 19\ndirect\n0.177686 0.000000 0.000000 Ba\n0.832904 0.307947 0.500000 Ba\n0.000000 0.625860 0.000000 Ba\n0.475043 0.167096 0.500000 Ba\n0.822314 0.822314 0.000000 Ba\n0.307947 0.832904 0.500000 Ba\n0.167096 0.475043 0.500000 Ba\n0.692053 0.524957 0.500000 Ba\n0.000000 0.177686 0.000000 Ba\n0.524957 0.692053 0.500000 Ba\n0.625860 0.000000 0.000000 Ba\n0.374140 0.374140 0.000000 Ba\n0.000000 0.811666 0.500000 Cl\n0.188334 0.188334 0.500000 Cl\n0.811666 0.000000 0.500000 Cl\n0.666667 0.333333 0.000000 Cl\n0.333333 0.666667 0.000000 Cl\n0.182712 0.375572 0.000000 F\n0.511437 0.874297 0.500000 F\n0.807140 0.624428 0.000000 F\n0.439003 0.000000 0.000000 F\n0.000000 0.279450 0.500000 F\n0.560997 0.560997 0.000000 F\n0.817288 0.192860 0.000000 F\n0.362860 0.488563 0.500000 F\n0.720550 0.720550 0.500000 F\n0.000000 0.439003 0.000000 F\n0.874297 0.511437 0.500000 F\n0.375572 0.182712 0.000000 F\n0.192860 0.817288 0.000000 F\n0.624428 0.807140 0.000000 F\n0.637140 0.125703 0.500000 F\n0.279450 0.000000 0.500000 F\n0.488563 0.362860 0.500000 F\n0.125703 0.637140 0.500000 F\n0.000000 0.000000 0.000000 F\n",
            "nsites": 36,
            "nelements": 3,
            "elements": [
                "Ba",
                "Cl",
                "F"
            ],
            "chemical_system": "Ba-Cl-F",
            "density": 4.74066924720197,
            "density_atomic": 0.047012287301059864,
            "volume": 765.757253406141,
            "volume_molar": 12.809716577785474,
            "formula_full": "Ba12 Cl5 F19",
            "formula_reduced": "Ba12Cl5F19",
            "formula_anonymous": "A5B12C19",
            "energy": -209.50773671,
            "energy_per_atom": -5.819659353055555,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -197.65973671,
            "band_gap": 6.1492,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.07e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:49.745000Z",
            "spacegroup": 189
        },
        {
            "id": "mp-1209719",
            "created_at": "2022-09-04T14:39:34.294368Z",
            "structure_string": "Rb8 Be12 Ni8 F48\n1.0\n10.113361 0.000000 0.000000\n0.000000 10.113361 0.000000\n0.000000 0.000000 10.113361\nRb Be Ni F\n8 12 8 48\ndirect\n0.048331 0.048331 0.048331 Rb\n0.451669 0.951669 0.548331 Rb\n0.951669 0.548331 0.451669 Rb\n0.548331 0.451669 0.951669 Rb\n0.815613 0.815613 0.815613 Rb\n0.684387 0.184387 0.315613 Rb\n0.184387 0.315613 0.684387 Rb\n0.315613 0.684387 0.184387 Rb\n0.020408 0.213977 0.375654 Be\n0.479592 0.786023 0.875654 Be\n0.979592 0.713977 0.124346 Be\n0.375654 0.020408 0.213977 Be\n0.520408 0.286023 0.624346 Be\n0.875654 0.479592 0.786023 Be\n0.124346 0.979592 0.713977 Be\n0.624346 0.520408 0.286023 Be\n0.213977 0.375654 0.020408 Be\n0.713977 0.124346 0.979592 Be\n0.286023 0.624346 0.520408 Be\n0.786023 0.875654 0.479592 Be\n0.335532 0.335532 0.335532 Ni\n0.164468 0.664468 0.835532 Ni\n0.664468 0.835532 0.164468 Ni\n0.835532 0.164468 0.664468 Ni\n0.599373 0.599373 0.599373 Ni\n0.900627 0.400627 0.099373 Ni\n0.400627 0.099373 0.900627 Ni\n0.099373 0.900627 0.400627 Ni\n0.012403 0.066699 0.330278 F\n0.487597 0.933301 0.830278 F\n0.987597 0.566699 0.169722 F\n0.330278 0.012403 0.066699 F\n0.512403 0.433301 0.669722 F\n0.830278 0.487597 0.933301 F\n0.169722 0.987597 0.566699 F\n0.669722 0.512403 0.433301 F\n0.066699 0.330278 0.012403 F\n0.566699 0.169722 0.987597 F\n0.433301 0.669722 0.512403 F\n0.933301 0.830278 0.487597 F\n0.266169 0.495516 0.436437 F\n0.233831 0.504484 0.936437 F\n0.733831 0.995516 0.063563 F\n0.436437 0.266169 0.495516 F\n0.766169 0.004484 0.563563 F\n0.936437 0.233831 0.504484 F\n0.063563 0.733831 0.995516 F\n0.563563 0.766169 0.004484 F\n0.495516 0.436437 0.266169 F\n0.995516 0.063563 0.733831 F\n0.004484 0.563563 0.766169 F\n0.504484 0.936437 0.233831 F\n0.045964 0.805957 0.230815 F\n0.454036 0.194043 0.730815 F\n0.954036 0.305957 0.269185 F\n0.230815 0.045964 0.805957 F\n0.545964 0.694043 0.769185 F\n0.730815 0.454036 0.194043 F\n0.269185 0.954036 0.305957 F\n0.769185 0.545964 0.694043 F\n0.805957 0.230815 0.045964 F\n0.305957 0.269185 0.954036 F\n0.694043 0.769185 0.545964 F\n0.194043 0.730815 0.454036 F\n0.165194 0.255963 0.401972 F\n0.334806 0.744037 0.901972 F\n0.834806 0.755963 0.098028 F\n0.401972 0.165194 0.255963 F\n0.665194 0.244037 0.598028 F\n0.901972 0.334806 0.744037 F\n0.098028 0.834806 0.755963 F\n0.598028 0.665194 0.244037 F\n0.255963 0.401972 0.165194 F\n0.755963 0.098028 0.834806 F\n0.244037 0.598028 0.665194 F\n0.744037 0.901972 0.334806 F\n",
            "nsites": 76,
            "nelements": 4,
            "elements": [
                "Rb",
                "Be",
                "Ni",
                "F"
            ],
            "chemical_system": "Be-F-Ni-Rb",
            "density": 3.4889445356022453,
            "density_atomic": 0.07347287985291863,
            "volume": 1034.3952782596828,
            "volume_molar": 8.196413114683128,
            "formula_full": "Rb8 Be12 Ni8 F48",
            "formula_reduced": "Rb2Be3Ni2F12",
            "formula_anonymous": "A2B2C3D12",
            "energy": -425.61896787,
            "energy_per_atom": -5.600249577236842,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -383.11496787,
            "band_gap": 6.149,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 15.8187777,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:28.154000Z",
            "spacegroup": 198
        },
        {
            "id": "mp-1193557",
            "created_at": "2022-09-04T14:45:32.856919Z",
            "structure_string": "H12 C4 S2 O8\n1.0\n0.000000 0.000000 6.280794\n6.440222 0.000000 3.140397\n0.000000 9.081303 3.140397\nH C S O\n12 4 2 8\ndirect\n0.103568 0.327759 0.170494 H\n0.601821 0.672241 0.829506 H\n0.181327 0.172241 0.670494 H\n0.024062 0.827759 0.329506 H\n0.323958 0.410281 0.037826 H\n0.772065 0.589719 0.962174 H\n0.484239 0.089719 0.537826 H\n0.111783 0.910281 0.462174 H\n0.219080 0.242693 0.982637 H\n0.444410 0.757307 0.017363 H\n0.211773 0.257307 0.482637 H\n0.951718 0.742693 0.517363 H\n0.263301 0.284480 0.071948 C\n0.619729 0.715520 0.928052 C\n0.297781 0.215520 0.571948 C\n0.085249 0.784480 0.428052 C\n0.722263 0.000000 0.000000 S\n0.472263 0.500000 0.500000 S\n0.796170 0.156051 0.917676 O\n0.869896 0.843949 0.082324 O\n0.702221 0.343949 0.417676 O\n0.463846 0.656051 0.582324 O\n0.455517 0.102903 0.117001 O\n0.675421 0.897097 0.882999 O\n0.308419 0.397097 0.617001 O\n0.322518 0.602903 0.382999 O\n",
            "nsites": 26,
            "nelements": 4,
            "elements": [
                "H",
                "C",
                "S",
                "O"
            ],
            "chemical_system": "C-H-O-S",
            "density": 1.1403537153448022,
            "density_atomic": 0.07077987545455813,
            "volume": 367.33605185124173,
            "volume_molar": 8.50826696334937,
            "formula_full": "H12 C4 S2 O8",
            "formula_reduced": "H6C2SO4",
            "formula_anonymous": "AB2C4D6",
            "energy": -146.56778489,
            "energy_per_atom": -5.637222495769231,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -141.07178489,
            "band_gap": 6.1425,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0184417,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:07.215000Z",
            "spacegroup": 43
        },
        {
            "id": "mp-1211100",
            "created_at": "2022-09-04T14:42:05.738031Z",
            "structure_string": "Li2 B6 H16\n1.0\n4.480790 -4.606421 0.000000\n4.480790 4.606421 0.000000\n0.000000 0.000000 5.790944\nLi B H\n2 6 16\ndirect\n0.440305 0.559695 0.750000 Li\n0.559695 0.440305 0.250000 Li\n0.859411 0.140589 0.750000 B\n0.140589 0.859411 0.250000 B\n0.690755 0.309245 0.903442 B\n0.309245 0.690755 0.096558 B\n0.309245 0.690755 0.403442 B\n0.690755 0.309245 0.596558 B\n0.812254 0.956015 0.750000 H\n0.956015 0.812254 0.250000 H\n0.754046 0.475164 0.978755 H\n0.475164 0.754046 0.021245 H\n0.475164 0.754046 0.478755 H\n0.754046 0.475164 0.521245 H\n0.043985 0.187746 0.750000 H\n0.187746 0.043985 0.250000 H\n0.245954 0.524836 0.478755 H\n0.524836 0.245954 0.521245 H\n0.524836 0.245954 0.978755 H\n0.245954 0.524836 0.021245 H\n0.816396 0.183604 0.989946 H\n0.183604 0.816396 0.010054 H\n0.183604 0.816396 0.489946 H\n0.816396 0.183604 0.510054 H\n",
            "nsites": 24,
            "nelements": 3,
            "elements": [
                "Li",
                "B",
                "H"
            ],
            "chemical_system": "B-H-Li",
            "density": 0.6590274293929919,
            "density_atomic": 0.10039536499910812,
            "volume": 239.05486075192027,
            "volume_molar": 5.998425086709431,
            "formula_full": "Li2 B6 H16",
            "formula_reduced": "LiB3H8",
            "formula_anonymous": "AB3C8",
            "energy": -105.29490893,
            "energy_per_atom": -4.387287872083333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -102.43090893,
            "band_gap": 6.1396,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0032329,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:39.548000Z",
            "spacegroup": 63
        }
    ]
}