GET /third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12097
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=12098",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12096",
    "results": [
        {
            "id": "mp-1199091",
            "created_at": "2022-09-04T14:44:10.685177Z",
            "structure_string": "Li12 B20 H8 O40\n1.0\n6.940908 0.000000 0.000000\n0.000000 6.940908 0.000000\n0.000000 0.000000 14.695267\nLi B H O\n12 20 8 40\ndirect\n0.364831 0.351807 0.092939 Li\n0.635169 0.648193 0.592939 Li\n0.851807 0.135169 0.342939 Li\n0.148193 0.864831 0.842939 Li\n0.648193 0.635169 0.407061 Li\n0.351807 0.364831 0.907061 Li\n0.135169 0.851807 0.657061 Li\n0.864831 0.148193 0.157061 Li\n0.305654 0.694346 0.250000 Li\n0.694346 0.305654 0.750000 Li\n0.194346 0.194346 0.500000 Li\n0.805654 0.805654 0.000000 Li\n0.256838 0.997358 0.142251 B\n0.743162 0.002642 0.642251 B\n0.497358 0.243162 0.392251 B\n0.502642 0.756838 0.892251 B\n0.002642 0.743162 0.357749 B\n0.997358 0.256838 0.857749 B\n0.243162 0.497358 0.607749 B\n0.756838 0.502642 0.107749 B\n0.257046 0.238956 0.272160 B\n0.742954 0.761044 0.772160 B\n0.738956 0.242954 0.522160 B\n0.261044 0.757046 0.022160 B\n0.761044 0.742954 0.227840 B\n0.238956 0.257046 0.727840 B\n0.242954 0.738956 0.477840 B\n0.757046 0.261044 0.977840 B\n0.563708 0.436292 0.250000 B\n0.436292 0.563708 0.750000 B\n0.936292 0.936292 0.500000 B\n0.063708 0.063708 0.000000 B\n0.014947 0.401583 0.266104 H\n0.985053 0.598417 0.766104 H\n0.901583 0.485053 0.516104 H\n0.098417 0.514947 0.016104 H\n0.598417 0.985053 0.233896 H\n0.401583 0.014947 0.733896 H\n0.485053 0.901583 0.483896 H\n0.514947 0.098417 0.983896 H\n0.280925 0.807498 0.119878 O\n0.719075 0.192502 0.619878 O\n0.307498 0.219075 0.369878 O\n0.692502 0.780925 0.869878 O\n0.192502 0.719075 0.380122 O\n0.807498 0.280925 0.880122 O\n0.219075 0.307498 0.630122 O\n0.780925 0.692502 0.130122 O\n0.357677 0.404549 0.231013 O\n0.642323 0.595451 0.731013 O\n0.904549 0.142323 0.481013 O\n0.095451 0.857677 0.981013 O\n0.595451 0.642323 0.268987 O\n0.404549 0.357677 0.768987 O\n0.142323 0.904549 0.518987 O\n0.857677 0.095451 0.018987 O\n0.676192 0.371320 0.168026 O\n0.323808 0.628680 0.668026 O\n0.871320 0.823808 0.418026 O\n0.128680 0.176192 0.918026 O\n0.628680 0.323808 0.331974 O\n0.371320 0.676192 0.831974 O\n0.823808 0.871320 0.581974 O\n0.176192 0.128680 0.081974 O\n0.315538 0.053312 0.227553 O\n0.684462 0.946688 0.727553 O\n0.553312 0.184462 0.477553 O\n0.446688 0.815538 0.977553 O\n0.946688 0.684462 0.272447 O\n0.053312 0.315538 0.772447 O\n0.184462 0.553312 0.522447 O\n0.815538 0.446688 0.022447 O\n0.045815 0.263014 0.262443 O\n0.954185 0.736986 0.762443 O\n0.763014 0.454185 0.512443 O\n0.236986 0.545815 0.012443 O\n0.736986 0.954185 0.237557 O\n0.263014 0.045815 0.737557 O\n0.454185 0.763014 0.487557 O\n0.545815 0.236986 0.987557 O\n",
            "nsites": 80,
            "nelements": 4,
            "elements": [
                "Li",
                "B",
                "H",
                "O"
            ],
            "chemical_system": "B-H-Li-O",
            "density": 2.222500528440691,
            "density_atomic": 0.11300038673206515,
            "volume": 707.9621788347304,
            "volume_molar": 5.329309867123799,
            "formula_full": "Li12 B20 H8 O40",
            "formula_reduced": "Li3B5(HO5)2",
            "formula_anonymous": "A2B3C5D10",
            "energy": -587.68259111,
            "energy_per_atom": -7.346032388875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -560.20259111,
            "band_gap": 5.833799999999999,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:26.564000Z",
            "spacegroup": 96
        },
        {
            "id": "mp-27502",
            "created_at": "2022-09-04T14:43:07.187401Z",
            "structure_string": "C2 N2 Cl2\n1.0\n4.238710 0.000000 0.000000\n0.000000 5.727556 0.000000\n0.000000 0.000000 5.959160\nC N Cl\n2 2 2\ndirect\n0.000000 0.426972 0.000000 C\n0.500000 0.573028 0.500000 C\n0.500000 0.368600 0.500000 N\n0.000000 0.631400 0.000000 N\n0.000000 0.144844 0.000000 Cl\n0.500000 0.855156 0.500000 Cl\n",
            "nsites": 6,
            "nelements": 3,
            "elements": [
                "C",
                "N",
                "Cl"
            ],
            "chemical_system": "C-Cl-N",
            "density": 1.4110975493163593,
            "density_atomic": 0.04147278074167807,
            "volume": 144.67320234377968,
            "volume_molar": 14.520706478570053,
            "formula_full": "C2 N2 Cl2",
            "formula_reduced": "CNCl",
            "formula_anonymous": "ABC",
            "energy": -38.63643316,
            "energy_per_atom": -6.439405526666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -36.68643316,
            "band_gap": 5.8354,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0015667,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:07.764000Z",
            "spacegroup": 59
        },
        {
            "id": "mp-1203003",
            "created_at": "2022-09-04T14:41:53.160748Z",
            "structure_string": "Cs2 B10 H16 O24\n1.0\n-4.350596 -5.813468 0.000000\n-4.350596 5.813468 0.000000\n0.620102 0.000000 -11.929924\nCs B H O\n2 10 16 24\ndirect\n0.719359 0.280641 0.750000 Cs\n0.280641 0.719359 0.250000 Cs\n0.783047 0.216953 0.250000 B\n0.216953 0.783047 0.750000 B\n0.990093 0.255259 0.425564 B\n0.744741 0.009907 0.074436 B\n0.009907 0.744741 0.574436 B\n0.255259 0.990093 0.925564 B\n0.653163 0.226772 0.441528 B\n0.773228 0.346837 0.058472 B\n0.346837 0.773228 0.558472 B\n0.226772 0.653163 0.941528 B\n0.201654 0.395484 0.749331 H\n0.604516 0.798346 0.750669 H\n0.798346 0.604516 0.250669 H\n0.395484 0.201654 0.249331 H\n0.195822 0.173297 0.743614 H\n0.826703 0.804178 0.756386 H\n0.804178 0.826703 0.256386 H\n0.173297 0.195822 0.243614 H\n0.160010 0.276112 0.562063 H\n0.723888 0.839990 0.937937 H\n0.839990 0.723888 0.437937 H\n0.276112 0.160010 0.062063 H\n0.387094 0.236550 0.480034 H\n0.763450 0.612906 0.019966 H\n0.612906 0.763450 0.519966 H\n0.236550 0.387094 0.980034 H\n0.833173 0.240518 0.491616 O\n0.759482 0.166827 0.008384 O\n0.166827 0.759482 0.508384 O\n0.240518 0.833173 0.991616 O\n0.626660 0.211299 0.327143 O\n0.788701 0.373340 0.172857 O\n0.373340 0.788701 0.672857 O\n0.211299 0.626660 0.827143 O\n0.973668 0.254886 0.311052 O\n0.745114 0.026332 0.188948 O\n0.026332 0.745114 0.688948 O\n0.254886 0.973668 0.811052 O\n0.165939 0.274799 0.478141 O\n0.725201 0.834061 0.021859 O\n0.834061 0.725201 0.521859 O\n0.274799 0.165939 0.978141 O\n0.512710 0.232219 0.513336 O\n0.767781 0.487290 0.986664 O\n0.487290 0.767781 0.486664 O\n0.232219 0.512710 0.013336 O\n0.153389 0.273402 0.704499 O\n0.726598 0.846611 0.795501 O\n0.846611 0.726598 0.295501 O\n0.273402 0.153389 0.204499 O\n",
            "nsites": 52,
            "nelements": 4,
            "elements": [
                "Cs",
                "B",
                "H",
                "O"
            ],
            "chemical_system": "B-Cs-H-O",
            "density": 2.1298899493501855,
            "density_atomic": 0.08616911419981407,
            "volume": 603.4644835668068,
            "volume_molar": 6.988746276346188,
            "formula_full": "Cs2 B10 H16 O24",
            "formula_reduced": "CsB5(H2O3)4",
            "formula_anonymous": "AB5C8D12",
            "energy": -352.20152211,
            "energy_per_atom": -6.773106194423077,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -335.71352211,
            "band_gap": 5.8357,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.2336825,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:34.277000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-4891",
            "created_at": "2022-09-04T14:46:19.592002Z",
            "structure_string": "Ho4 Al4 O12\n1.0\n5.192392 0.000000 0.000000\n0.000000 5.379000 0.000000\n0.000000 0.000000 7.422514\nHo Al O\n4 4 12\ndirect\n0.014191 0.942584 0.750000 Ho\n0.514191 0.557416 0.250000 Ho\n0.485809 0.442584 0.750000 Ho\n0.985809 0.057416 0.250000 Ho\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.704050 0.295671 0.452653 O\n0.204050 0.204329 0.547347 O\n0.795950 0.795671 0.047347 O\n0.295950 0.704329 0.952653 O\n0.295950 0.704329 0.547347 O\n0.795950 0.795671 0.452653 O\n0.204050 0.204329 0.952653 O\n0.704050 0.295671 0.047347 O\n0.090139 0.474879 0.250000 O\n0.590139 0.025121 0.750000 O\n0.409861 0.974879 0.250000 O\n0.909861 0.525121 0.750000 O\n",
            "nsites": 20,
            "nelements": 3,
            "elements": [
                "Ho",
                "Al",
                "O"
            ],
            "chemical_system": "Al-Ho-O",
            "density": 7.686657030366437,
            "density_atomic": 0.09647392630562085,
            "volume": 207.30989984425193,
            "volume_molar": 6.242246989017936,
            "formula_full": "Ho4 Al4 O12",
            "formula_reduced": "HoAlO3",
            "formula_anonymous": "ABC3",
            "energy": -167.79956555,
            "energy_per_atom": -8.389978277500001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -159.55556555,
            "band_gap": 5.8359,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0003411,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:27.403000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-703574",
            "created_at": "2022-09-04T14:42:23.090718Z",
            "structure_string": "Ca8 H16 S16 O64\n1.0\n6.998369 0.000000 0.000000\n0.000000 12.805767 0.000000\n0.000000 0.000000 14.249098\nCa H S O\n8 16 16 64\ndirect\n0.651743 0.436596 0.312208 Ca\n0.848257 0.936596 0.687792 Ca\n0.151743 0.563404 0.187792 Ca\n0.348257 0.063404 0.812208 Ca\n0.348257 0.563404 0.687792 Ca\n0.151743 0.063404 0.312208 Ca\n0.848257 0.436596 0.812208 Ca\n0.651743 0.936596 0.187792 Ca\n0.671223 0.172321 0.476577 H\n0.828777 0.672321 0.523423 H\n0.171223 0.827679 0.023423 H\n0.328777 0.327679 0.976577 H\n0.328777 0.827679 0.523423 H\n0.171223 0.327679 0.476577 H\n0.828777 0.172321 0.976577 H\n0.671223 0.672321 0.023423 H\n0.581401 0.322441 0.118674 H\n0.918599 0.822441 0.881326 H\n0.081401 0.677559 0.381326 H\n0.418599 0.177559 0.618674 H\n0.418599 0.677559 0.881326 H\n0.081401 0.177559 0.118674 H\n0.918599 0.322441 0.618674 H\n0.581401 0.822441 0.381326 H\n0.662164 0.140014 0.326068 S\n0.837836 0.640014 0.673932 S\n0.162164 0.859986 0.173932 S\n0.337836 0.359986 0.826068 S\n0.337836 0.859986 0.673932 S\n0.162164 0.359986 0.326068 S\n0.837836 0.140014 0.826068 S\n0.662164 0.640014 0.173932 S\n0.864576 0.356443 0.065341 S\n0.635424 0.856443 0.934659 S\n0.364576 0.643557 0.434659 S\n0.135424 0.143557 0.565341 S\n0.135424 0.643557 0.934659 S\n0.364576 0.143557 0.065341 S\n0.635424 0.356443 0.565341 S\n0.864576 0.856443 0.434659 S\n0.629004 0.250183 0.308886 O\n0.870996 0.750183 0.691114 O\n0.129004 0.749817 0.191114 O\n0.370996 0.249817 0.808886 O\n0.370996 0.749817 0.691114 O\n0.129004 0.249817 0.308886 O\n0.870996 0.250183 0.808886 O\n0.629004 0.750183 0.191114 O\n0.988825 0.423997 0.315628 O\n0.511175 0.923997 0.684372 O\n0.488825 0.576003 0.184372 O\n0.011175 0.076003 0.815628 O\n0.011175 0.576003 0.684372 O\n0.488825 0.076003 0.315628 O\n0.511175 0.423997 0.815628 O\n0.988825 0.923997 0.184372 O\n0.815035 0.092574 0.268113 O\n0.684965 0.592574 0.731887 O\n0.315035 0.907426 0.231887 O\n0.184965 0.407426 0.768113 O\n0.184965 0.907426 0.731887 O\n0.315035 0.407426 0.268113 O\n0.684965 0.092574 0.768113 O\n0.815035 0.592574 0.231887 O\n0.739799 0.126723 0.428603 O\n0.760201 0.626723 0.571397 O\n0.239799 0.873277 0.071397 O\n0.260201 0.373277 0.928603 O\n0.260201 0.873277 0.571397 O\n0.239799 0.373277 0.428603 O\n0.760201 0.126723 0.928603 O\n0.739799 0.626723 0.071397 O\n0.693007 0.367430 0.139468 O\n0.806993 0.867430 0.860532 O\n0.193007 0.632570 0.360532 O\n0.306993 0.132570 0.639468 O\n0.306993 0.632570 0.860532 O\n0.193007 0.132570 0.139468 O\n0.806993 0.367430 0.639468 O\n0.693007 0.867430 0.360532 O\n0.515579 0.081211 0.106376 O\n0.984421 0.581211 0.893624 O\n0.015579 0.918789 0.393624 O\n0.484421 0.418789 0.606376 O\n0.484421 0.918789 0.893624 O\n0.015579 0.418789 0.106376 O\n0.984421 0.081211 0.606376 O\n0.515579 0.581211 0.393624 O\n0.708672 0.391926 0.475239 O\n0.791328 0.891926 0.524761 O\n0.208672 0.608074 0.024761 O\n0.291328 0.108074 0.975239 O\n0.291328 0.608074 0.524761 O\n0.208672 0.108074 0.475239 O\n0.791328 0.391926 0.975239 O\n0.708672 0.891926 0.024761 O\n0.914246 0.243569 0.061600 O\n0.585754 0.743569 0.938400 O\n0.414246 0.756431 0.438400 O\n0.085754 0.256431 0.561600 O\n0.085754 0.756431 0.938400 O\n0.414246 0.256431 0.061600 O\n0.585754 0.243569 0.561600 O\n0.914246 0.743569 0.438400 O\n",
            "nsites": 104,
            "nelements": 4,
            "elements": [
                "Ca",
                "H",
                "S",
                "O"
            ],
            "chemical_system": "Ca-H-O-S",
            "density": 2.4365287969553586,
            "density_atomic": 0.08144108158040818,
            "volume": 1276.9967930413475,
            "volume_molar": 7.394475420926523,
            "formula_full": "Ca8 H16 S16 O64",
            "formula_reduced": "CaH2(SO4)2",
            "formula_anonymous": "AB2C2D8",
            "energy": -668.15432514,
            "energy_per_atom": -6.424560818653846,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -624.18632514,
            "band_gap": 5.836,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:40.443000Z",
            "spacegroup": 61
        },
        {
            "id": "mp-24142",
            "created_at": "2022-09-04T14:42:02.329712Z",
            "structure_string": "Mg2 Al2 H8 O4 F10\n1.0\n-3.313510 3.598366 5.207567\n3.313510 -3.598366 5.207567\n3.313510 3.598366 -5.207567\nMg Al H O F\n2 2 8 4 10\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.988229 0.720886 0.516402 H\n0.511771 0.028172 0.732657 H\n0.795515 0.279114 0.267343 H\n0.704485 0.971828 0.483598 H\n0.204485 0.720886 0.732657 H\n0.488229 0.971828 0.267343 H\n0.011771 0.279114 0.483598 H\n0.295515 0.028172 0.516402 H\n0.423132 0.132614 0.709482 O\n0.923132 0.213650 0.290518 O\n0.076868 0.786350 0.709482 O\n0.576868 0.867386 0.290518 O\n0.919813 0.188195 0.855914 F\n0.250000 0.570918 0.320918 F\n0.750000 0.429082 0.679082 F\n0.832281 0.563899 0.144086 F\n0.167719 0.436101 0.855914 F\n0.580187 0.436101 0.268382 F\n0.419813 0.563899 0.731618 F\n0.080187 0.811805 0.144086 F\n0.667719 0.811805 0.731618 F\n0.332281 0.188195 0.268382 F\n",
            "nsites": 26,
            "nelements": 5,
            "elements": [
                "Mg",
                "Al",
                "H",
                "O",
                "F"
            ],
            "chemical_system": "Al-F-H-Mg-O",
            "density": 2.4378051897092874,
            "density_atomic": 0.1046850995120217,
            "volume": 248.36390394808998,
            "volume_molar": 5.752624574148144,
            "formula_full": "Mg2 Al2 H8 O4 F10",
            "formula_reduced": "MgAlH4O2F5",
            "formula_anonymous": "ABC2D4E5",
            "energy": -145.81755393,
            "energy_per_atom": -5.608367458846154,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -138.44955393,
            "band_gap": 5.837,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002398,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:34.432000Z",
            "spacegroup": 74
        },
        {
            "id": "mp-1210678",
            "created_at": "2022-09-04T14:44:11.923325Z",
            "structure_string": "Lu2 Zr2 F14\n1.0\n0.000000 -5.647865 0.000000\n-5.873269 0.000000 1.348150\n-0.078902 0.000000 -8.208793\nLu Zr F\n2 2 14\ndirect\n0.697186 0.653080 0.681782 Lu\n0.197186 0.346920 0.318218 Lu\n0.707679 0.811979 0.223589 Zr\n0.207679 0.188021 0.776411 Zr\n0.890133 0.454799 0.478622 F\n0.390133 0.545201 0.521378 F\n0.430062 0.916972 0.765256 F\n0.930062 0.083028 0.234744 F\n0.939550 0.954107 0.760484 F\n0.439550 0.045893 0.239516 F\n0.991135 0.461481 0.786882 F\n0.491135 0.538519 0.213118 F\n0.702378 0.753865 0.971134 F\n0.202378 0.246135 0.028866 F\n0.709554 0.860656 0.478016 F\n0.209554 0.139344 0.521984 F\n0.508683 0.382844 0.779954 F\n0.008683 0.617156 0.220046 F\n",
            "nsites": 18,
            "nelements": 3,
            "elements": [
                "Lu",
                "Zr",
                "F"
            ],
            "chemical_system": "F-Lu-Zr",
            "density": 4.857882834432469,
            "density_atomic": 0.06595866658009956,
            "volume": 272.89817901550475,
            "volume_molar": 9.130173595439155,
            "formula_full": "Lu2 Zr2 F14",
            "formula_reduced": "LuZrF7",
            "formula_anonymous": "ABC7",
            "energy": -129.11012461,
            "energy_per_atom": -7.172784700555557,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -122.64212461,
            "band_gap": 5.8374,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0141055,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:29.799000Z",
            "spacegroup": 4
        },
        {
            "id": "mp-1195775",
            "created_at": "2022-09-04T14:42:39.439139Z",
            "structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
            "nsites": 48,
            "nelements": 6,
            "elements": [
                "B",
                "P",
                "H",
                "N",
                "O",
                "F"
            ],
            "chemical_system": "B-F-H-N-O-P",
            "density": 2.071743857044673,
            "density_atomic": 0.10482902238934616,
            "volume": 457.88846357569645,
            "volume_molar": 5.744726625068702,
            "formula_full": "B4 P4 H16 N4 O16 F4",
            "formula_reduced": "BPH4NO4F",
            "formula_anonymous": "ABCDE4F4",
            "energy": -315.0550195,
            "energy_per_atom": -6.563646239583334,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -300.7710195,
            "band_gap": 5.8383,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0008395,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:51.518000Z",
            "spacegroup": 198
        },
        {
            "id": "mp-4769",
            "created_at": "2022-09-04T14:39:34.321316Z",
            "structure_string": "Si4 P8 O28\n1.0\n6.400358 0.000000 0.000000\n0.000000 4.815550 0.000000\n0.000000 0.005536 14.980785\nSi P O\n4 8 28\ndirect\n0.914762 0.749649 0.135012 Si\n0.414762 0.250351 0.364988 Si\n0.085238 0.250351 0.864988 Si\n0.585238 0.749649 0.635012 Si\n0.310935 0.253128 0.572879 P\n0.810935 0.746872 0.927121 P\n0.689065 0.746872 0.427121 P\n0.189065 0.253128 0.072879 P\n0.603041 0.260777 0.168800 P\n0.103041 0.739223 0.331200 P\n0.396959 0.739223 0.831200 P\n0.896959 0.260777 0.668800 P\n0.010332 0.170401 0.753126 O\n0.510332 0.829599 0.746874 O\n0.989668 0.829599 0.246874 O\n0.489668 0.170401 0.253126 O\n0.797335 0.546620 0.677656 O\n0.297335 0.453380 0.822344 O\n0.202665 0.453380 0.322344 O\n0.702665 0.546620 0.177656 O\n0.745629 0.044880 0.633752 O\n0.245629 0.955120 0.866248 O\n0.254371 0.955120 0.366248 O\n0.754371 0.044880 0.133752 O\n0.434195 0.283079 0.089892 O\n0.934195 0.716921 0.410108 O\n0.565805 0.716921 0.910108 O\n0.065805 0.283079 0.589892 O\n0.168553 0.332024 0.975164 O\n0.668553 0.667976 0.524836 O\n0.831447 0.667976 0.024836 O\n0.331447 0.332024 0.475164 O\n0.081065 0.457794 0.135403 O\n0.581065 0.542206 0.364597 O\n0.918935 0.542206 0.864597 O\n0.418935 0.457794 0.635403 O\n0.130515 0.952000 0.093058 O\n0.630515 0.048000 0.406942 O\n0.869485 0.048000 0.906942 O\n0.369485 0.952000 0.593058 O\n",
            "nsites": 40,
            "nelements": 3,
            "elements": [
                "Si",
                "P",
                "O"
            ],
            "chemical_system": "O-P-Si",
            "density": 2.9062815861709606,
            "density_atomic": 0.08663138486697287,
            "volume": 461.726429300676,
            "volume_molar": 6.951453874652148,
            "formula_full": "Si4 P8 O28",
            "formula_reduced": "SiP2O7",
            "formula_anonymous": "AB2C7",
            "energy": -314.80232348,
            "energy_per_atom": -7.870058086999999,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -295.56632348,
            "band_gap": 5.8391,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 7.78e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:26.482000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-8110",
            "created_at": "2022-09-04T14:40:55.856599Z",
            "structure_string": "Al2 B2 O6\n1.0\n4.813356 -2.252739 0.000000\n4.813356 2.252739 0.000000\n3.759033 0.000000 3.756714\nAl B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.057904 0.750000 0.442096 O\n0.750000 0.442096 0.057904 O\n0.557904 0.942096 0.250000 O\n0.942096 0.250000 0.557904 O\n0.250000 0.557904 0.942096 O\n0.442096 0.057904 0.750000 O\n",
            "nsites": 10,
            "nelements": 3,
            "elements": [
                "Al",
                "B",
                "O"
            ],
            "chemical_system": "Al-B-O",
            "density": 3.497216426150522,
            "density_atomic": 0.12274477372165161,
            "volume": 81.46986382228383,
            "volume_molar": 4.906229876358248,
            "formula_full": "Al2 B2 O6",
            "formula_reduced": "AlBO3",
            "formula_anonymous": "ABC3",
            "energy": -81.7212798,
            "energy_per_atom": -8.17212798,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -77.5992798,
            "band_gap": 5.8392,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002177,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:00.298000Z",
            "spacegroup": 167
        },
        {
            "id": "mp-1209690",
            "created_at": "2022-09-04T14:40:36.100464Z",
            "structure_string": "Rb8 Be12 Zn8 F48\n1.0\n10.193555 0.000000 0.000000\n0.000000 10.193555 0.000000\n0.000000 0.000000 10.193555\nRb Be Zn F\n8 12 8 48\ndirect\n0.048496 0.048496 0.048496 Rb\n0.451504 0.951504 0.548496 Rb\n0.951504 0.548496 0.451504 Rb\n0.548496 0.451504 0.951504 Rb\n0.815873 0.815873 0.815873 Rb\n0.684127 0.184127 0.315873 Rb\n0.184127 0.315873 0.684127 Rb\n0.315873 0.684127 0.184127 Rb\n0.019801 0.214656 0.375622 Be\n0.480199 0.785344 0.875622 Be\n0.980199 0.714656 0.124378 Be\n0.375622 0.019801 0.214656 Be\n0.519801 0.285344 0.624378 Be\n0.875622 0.480199 0.785344 Be\n0.124378 0.980199 0.714656 Be\n0.624378 0.519801 0.285344 Be\n0.214656 0.375622 0.019801 Be\n0.714656 0.124378 0.980199 Be\n0.285344 0.624378 0.519801 Be\n0.785344 0.875622 0.480199 Be\n0.334710 0.334710 0.334710 Zn\n0.165290 0.665290 0.834710 Zn\n0.665290 0.834710 0.165290 Zn\n0.834710 0.165290 0.665290 Zn\n0.597815 0.597815 0.597815 Zn\n0.902185 0.402185 0.097815 Zn\n0.402185 0.097815 0.902185 Zn\n0.097815 0.902185 0.402185 Zn\n0.011912 0.068847 0.329672 F\n0.488088 0.931153 0.829672 F\n0.988088 0.568847 0.170328 F\n0.329672 0.011912 0.068847 F\n0.511912 0.431153 0.670328 F\n0.829672 0.488088 0.931153 F\n0.170328 0.988088 0.568847 F\n0.670328 0.511912 0.431153 F\n0.068847 0.329672 0.011912 F\n0.568847 0.170328 0.988088 F\n0.431153 0.670328 0.511912 F\n0.931153 0.829672 0.488088 F\n0.265869 0.495901 0.437797 F\n0.234131 0.504099 0.937797 F\n0.734131 0.995901 0.062203 F\n0.437797 0.265869 0.495901 F\n0.765869 0.004099 0.562203 F\n0.937797 0.234131 0.504099 F\n0.062203 0.734131 0.995901 F\n0.562203 0.765869 0.004099 F\n0.495901 0.437797 0.265869 F\n0.995901 0.062203 0.734131 F\n0.004099 0.562203 0.765869 F\n0.504099 0.937797 0.234131 F\n0.045547 0.805809 0.229896 F\n0.454453 0.194191 0.729896 F\n0.954453 0.305809 0.270104 F\n0.229896 0.045547 0.805809 F\n0.545547 0.694191 0.770104 F\n0.729896 0.454453 0.194191 F\n0.270104 0.954453 0.305809 F\n0.770104 0.545547 0.694191 F\n0.805809 0.229896 0.045547 F\n0.305809 0.270104 0.954453 F\n0.694191 0.770104 0.545547 F\n0.194191 0.729896 0.454453 F\n0.163530 0.256103 0.402188 F\n0.336470 0.743897 0.902188 F\n0.836470 0.756103 0.097812 F\n0.402188 0.163530 0.256103 F\n0.663530 0.243897 0.597812 F\n0.902188 0.336470 0.743897 F\n0.097812 0.836470 0.756103 F\n0.597812 0.663530 0.243897 F\n0.256103 0.402188 0.163530 F\n0.756103 0.097812 0.836470 F\n0.243897 0.597812 0.663530 F\n0.743897 0.902188 0.336470 F\n",
            "nsites": 76,
            "nelements": 4,
            "elements": [
                "Rb",
                "Be",
                "Zn",
                "F"
            ],
            "chemical_system": "Be-F-Rb-Zn",
            "density": 3.4914728683166345,
            "density_atomic": 0.07175242455393445,
            "volume": 1059.1976573958523,
            "volume_molar": 8.392943928289577,
            "formula_full": "Rb8 Be12 Zn8 F48",
            "formula_reduced": "Rb2Be3Zn2F12",
            "formula_anonymous": "A2B2C3D12",
            "energy": -396.1920147,
            "energy_per_atom": -5.213052825,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -374.0160147,
            "band_gap": 5.8392,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 4.07e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:06.908000Z",
            "spacegroup": 198
        },
        {
            "id": "mp-556861",
            "created_at": "2022-09-04T14:43:54.262445Z",
            "structure_string": "Li2 Y2 P8 O24\n1.0\n3.566050 8.229229 0.000000\n-3.566050 8.229229 0.000000\n0.000000 5.710773 7.829044\nLi Y P O\n2 2 8 24\ndirect\n0.205806 0.794194 0.250000 Li\n0.794194 0.205806 0.750000 Li\n0.703130 0.296870 0.250000 Y\n0.296870 0.703130 0.750000 Y\n0.203243 0.504712 0.597587 P\n0.914050 0.811424 0.158627 P\n0.085950 0.188576 0.841373 P\n0.796757 0.495288 0.402413 P\n0.188576 0.085950 0.341373 P\n0.504712 0.203243 0.097587 P\n0.495288 0.796757 0.902413 P\n0.811424 0.914050 0.658627 P\n0.930595 0.937198 0.703657 O\n0.675759 0.834074 0.839787 O\n0.487371 0.655848 0.082814 O\n0.165926 0.324241 0.660213 O\n0.512629 0.344152 0.917186 O\n0.069405 0.062802 0.296343 O\n0.717112 0.969672 0.079600 O\n0.062802 0.069405 0.796343 O\n0.743383 0.509599 0.271752 O\n0.490401 0.256617 0.228248 O\n0.100678 0.674940 0.040625 O\n0.282888 0.030328 0.920400 O\n0.325060 0.899322 0.459375 O\n0.969672 0.717112 0.579600 O\n0.509599 0.743383 0.771752 O\n0.324241 0.165926 0.160213 O\n0.937198 0.930595 0.203657 O\n0.030328 0.282888 0.420400 O\n0.344152 0.512629 0.417186 O\n0.674940 0.100678 0.540625 O\n0.256617 0.490401 0.728248 O\n0.899322 0.325060 0.959375 O\n0.834074 0.675759 0.339787 O\n0.655848 0.487371 0.582814 O\n",
            "nsites": 36,
            "nelements": 4,
            "elements": [
                "Li",
                "Y",
                "P",
                "O"
            ],
            "chemical_system": "Li-O-P-Y",
            "density": 2.9758514992026686,
            "density_atomic": 0.0783460662026777,
            "volume": 459.49977765149873,
            "volume_molar": 7.686589833905632,
            "formula_full": "Li2 Y2 P8 O24",
            "formula_reduced": "LiY(PO3)4",
            "formula_anonymous": "ABC4D12",
            "energy": -284.07287714,
            "energy_per_atom": -7.890913253888889,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -267.58487714,
            "band_gap": 5.8405000000000005,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:26.369000Z",
            "spacegroup": 15
        }
    ]
}