GET /third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12144
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=-volume_molar&page=12145",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12143",
    "results": [
        {
            "id": "mp-977148",
            "created_at": "2022-09-04T14:48:18.537614Z",
            "structure_string": "Li6 Be6 H18\n1.0\n2.923457 -5.086562 0.000000\n2.923457 5.086562 0.000000\n0.000000 0.000000 8.322584\nLi Be H\n6 6 18\ndirect\n0.500000 0.500000 0.500000 Li\n0.171854 0.828146 0.500000 Li\n0.828146 0.171854 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.171854 0.828146 0.000000 Li\n0.828146 0.171854 0.000000 Li\n0.080394 0.080394 0.750000 Be\n0.834468 0.589725 0.750000 Be\n0.589725 0.834468 0.750000 Be\n0.919606 0.919606 0.250000 Be\n0.410275 0.165532 0.250000 Be\n0.165532 0.410275 0.250000 Be\n0.191604 0.191604 0.599226 H\n0.834360 0.477109 0.601630 H\n0.477109 0.834360 0.601630 H\n0.590569 0.590569 0.750000 H\n0.079218 0.835673 0.750000 H\n0.835673 0.079218 0.750000 H\n0.834360 0.477109 0.898370 H\n0.477109 0.834360 0.898370 H\n0.191604 0.191604 0.900774 H\n0.808396 0.808396 0.099226 H\n0.522891 0.165640 0.101630 H\n0.165640 0.522891 0.101630 H\n0.409431 0.409431 0.250000 H\n0.164327 0.920782 0.250000 H\n0.920782 0.164327 0.250000 H\n0.522891 0.165640 0.398370 H\n0.165640 0.522891 0.398370 H\n0.808396 0.808396 0.400774 H\n",
            "nsites": 30,
            "nelements": 3,
            "elements": [
                "Li",
                "Be",
                "H"
            ],
            "chemical_system": "Be-H-Li",
            "density": 0.7638687011089059,
            "density_atomic": 0.12120262309678591,
            "volume": 247.51939548406978,
            "volume_molar": 4.968655468117255,
            "formula_full": "Li6 Be6 H18",
            "formula_reduced": "LiBeH3",
            "formula_anonymous": "ABC3",
            "energy": -104.67739447,
            "energy_per_atom": -3.4892464823333333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -101.45539447,
            "band_gap": 4.1077,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0010669,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:54.325000Z",
            "spacegroup": 63
        },
        {
            "id": "mp-1182605",
            "created_at": "2022-09-04T14:43:06.929582Z",
            "structure_string": "Be12 H24 O24\n1.0\n7.852843 0.000000 -1.763812\n0.000000 5.240681 0.000000\n0.519776 0.000000 11.911970\nBe H O\n12 24 24\ndirect\n0.680694 0.071273 0.633117 Be\n0.319306 0.571273 0.366883 Be\n0.571075 0.572666 0.704185 Be\n0.428925 0.072666 0.295815 Be\n0.676725 0.866718 0.185220 Be\n0.323275 0.366718 0.814780 Be\n0.266703 0.825589 0.720215 Be\n0.733297 0.325589 0.279785 Be\n0.090876 0.719334 0.488283 Be\n0.909124 0.219334 0.511717 Be\n0.906544 0.805730 0.006939 Be\n0.093456 0.305730 0.993061 Be\n0.505273 0.806911 0.550755 H\n0.494727 0.306911 0.449245 H\n0.401336 0.797694 0.020784 H\n0.598664 0.297694 0.979216 H\n0.451496 0.223922 0.651353 H\n0.548504 0.723922 0.348646 H\n0.633258 0.700802 0.920862 H\n0.366742 0.200802 0.079138 H\n0.951415 0.024722 0.682107 H\n0.048585 0.524722 0.317893 H\n0.773859 0.544435 0.444897 H\n0.226141 0.044435 0.555103 H\n0.061104 0.466324 0.628807 H\n0.938896 0.966324 0.371193 H\n0.990522 0.697524 0.752428 H\n0.009479 0.197524 0.247572 H\n0.160633 0.594873 0.879077 H\n0.839367 0.094873 0.120923 H\n0.479918 0.030906 0.816791 H\n0.520081 0.530906 0.183209 H\n0.048779 0.970240 0.888564 H\n0.951221 0.470240 0.111436 H\n0.351527 0.820324 0.068210 H\n0.648473 0.320324 0.931790 H\n0.600200 0.801151 0.614750 O\n0.399800 0.301151 0.385250 O\n0.556083 0.296197 0.634037 O\n0.443916 0.796197 0.365963 O\n0.916320 0.320539 0.234432 O\n0.083680 0.820539 0.765568 O\n0.865209 0.139312 0.636643 O\n0.134791 0.639312 0.363357 O\n0.744540 0.569304 0.802066 O\n0.255460 0.069304 0.197934 O\n0.725449 0.772422 0.886323 O\n0.274551 0.272422 0.113677 O\n0.605731 0.089670 0.243691 O\n0.394269 0.589670 0.756309 O\n0.803736 0.916334 0.102633 O\n0.196264 0.416334 0.897367 O\n0.635564 0.582568 0.213032 O\n0.364436 0.082568 0.786968 O\n0.055012 0.445349 0.547292 O\n0.944988 0.945349 0.452708 O\n0.021312 0.022776 0.963701 O\n0.978688 0.522776 0.036299 O\n0.237496 0.866391 0.578684 O\n0.762504 0.366391 0.421316 O\n",
            "nsites": 60,
            "nelements": 3,
            "elements": [
                "Be",
                "H",
                "O"
            ],
            "chemical_system": "Be-H-O",
            "density": 1.7319530305251043,
            "density_atomic": 0.12120410899515706,
            "volume": 495.032722053981,
            "volume_molar": 4.96859455502505,
            "formula_full": "Be12 H24 O24",
            "formula_reduced": "Be(HO)2",
            "formula_anonymous": "AB2C2",
            "energy": -351.22526046,
            "energy_per_atom": -5.853754341,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -334.73726046,
            "band_gap": 4.2384,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0055954,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:04.004000Z",
            "spacegroup": 4
        },
        {
            "id": "mp-1203485",
            "created_at": "2022-09-04T14:48:28.079530Z",
            "structure_string": "Fe12 B44 H4 O80\n1.0\n7.768381 0.000000 0.000000\n0.000000 8.308199 0.000000\n0.000000 0.000000 17.894777\nFe B H O\n12 44 4 80\ndirect\n0.000000 0.672105 0.839936 Fe\n0.500000 0.327895 0.339936 Fe\n0.500000 0.959558 0.202968 Fe\n0.000000 0.040442 0.702968 Fe\n0.500000 0.842438 0.757048 Fe\n0.000000 0.157562 0.257048 Fe\n0.500000 0.230746 0.627937 Fe\n0.000000 0.769254 0.127937 Fe\n0.000000 0.266809 0.960153 Fe\n0.500000 0.733191 0.460153 Fe\n0.500000 0.447846 0.897976 Fe\n0.000000 0.552154 0.397976 Fe\n0.665686 0.790761 0.911860 B\n0.334314 0.790761 0.911860 B\n0.834314 0.209239 0.411860 B\n0.165686 0.209239 0.411860 B\n0.826111 0.015448 0.845863 B\n0.173889 0.015448 0.845863 B\n0.673889 0.984552 0.345863 B\n0.326111 0.984552 0.345863 B\n0.830549 0.602847 0.999377 B\n0.169451 0.602847 0.999377 B\n0.669451 0.397153 0.499377 B\n0.330549 0.397153 0.499377 B\n0.662878 0.085382 0.962260 B\n0.337122 0.085382 0.962260 B\n0.837122 0.914618 0.462260 B\n0.162878 0.914618 0.462260 B\n0.667644 0.352117 0.038501 B\n0.332356 0.352117 0.038501 B\n0.832356 0.647883 0.538501 B\n0.167644 0.647883 0.538501 B\n0.835211 0.146897 0.557986 B\n0.164789 0.146897 0.557986 B\n0.664789 0.853103 0.057986 B\n0.335211 0.853103 0.057986 B\n0.832557 0.103329 0.095253 B\n0.167443 0.103329 0.095253 B\n0.667443 0.896671 0.595253 B\n0.332557 0.896671 0.595253 B\n0.666493 0.499573 0.748461 B\n0.333507 0.499573 0.748461 B\n0.833507 0.500427 0.248461 B\n0.166493 0.500427 0.248461 B\n0.831520 0.710899 0.683555 B\n0.168480 0.710899 0.683555 B\n0.668480 0.289101 0.183555 B\n0.331520 0.289101 0.183555 B\n0.661555 0.586734 0.133219 B\n0.338445 0.586734 0.133219 B\n0.838445 0.413266 0.633219 B\n0.161555 0.413266 0.633219 B\n0.666402 0.230778 0.771263 B\n0.333598 0.230778 0.771263 B\n0.833598 0.769222 0.271263 B\n0.166402 0.769222 0.271263 B\n0.894786 0.366597 0.830701 H\n0.105214 0.366597 0.830701 H\n0.605214 0.633403 0.330701 H\n0.394786 0.633403 0.330701 H\n0.804474 0.676754 0.925948 O\n0.195526 0.676754 0.925948 O\n0.695526 0.323246 0.425948 O\n0.304474 0.323246 0.425948 O\n0.698814 0.877619 0.276234 O\n0.301186 0.877619 0.276234 O\n0.801186 0.122381 0.776234 O\n0.198814 0.122381 0.776234 O\n0.696916 0.829206 0.670482 O\n0.303084 0.829206 0.670482 O\n0.803084 0.170794 0.170482 O\n0.196916 0.170794 0.170482 O\n0.500000 0.578713 0.745159 O\n0.000000 0.421287 0.245159 O\n0.500000 0.208983 0.186159 O\n0.000000 0.791017 0.686159 O\n0.000000 0.941908 0.837024 O\n0.500000 0.058092 0.337024 O\n0.500000 0.892557 0.091986 O\n0.000000 0.107443 0.591986 O\n0.804159 0.615672 0.751099 O\n0.195841 0.615672 0.751099 O\n0.695841 0.384328 0.251099 O\n0.304159 0.384328 0.251099 O\n0.500000 0.394631 0.007868 O\n0.000000 0.605369 0.507868 O\n0.807097 0.116929 0.912618 O\n0.192903 0.116929 0.912618 O\n0.692903 0.883071 0.412618 O\n0.307097 0.883071 0.412618 O\n0.000000 0.144737 0.065042 O\n0.500000 0.855263 0.565042 O\n0.800577 0.429377 0.994833 O\n0.199423 0.429377 0.994833 O\n0.699423 0.570623 0.494833 O\n0.300577 0.570623 0.494833 O\n0.500000 0.704179 0.908281 O\n0.000000 0.295821 0.408281 O\n0.693270 0.887833 0.844745 O\n0.306730 0.887833 0.844745 O\n0.806730 0.112167 0.344745 O\n0.193270 0.112167 0.344745 O\n0.673467 0.379776 0.812642 O\n0.326533 0.379776 0.812642 O\n0.826533 0.620224 0.312642 O\n0.173467 0.620224 0.312642 O\n0.695089 0.373682 0.686139 O\n0.304911 0.373682 0.686139 O\n0.804911 0.626318 0.186139 O\n0.195089 0.626318 0.186139 O\n0.500000 0.358901 0.530110 O\n0.000000 0.641099 0.030110 O\n0.696400 0.071371 0.598981 O\n0.303600 0.071371 0.598981 O\n0.803600 0.928629 0.098981 O\n0.196400 0.928629 0.098981 O\n0.666860 0.907219 0.979193 O\n0.333140 0.907219 0.979193 O\n0.833140 0.092781 0.479193 O\n0.166860 0.092781 0.479193 O\n0.697859 0.172516 0.038699 O\n0.302141 0.172516 0.038699 O\n0.802141 0.827484 0.538699 O\n0.197859 0.827484 0.538699 O\n0.676635 0.408981 0.117648 O\n0.323365 0.408981 0.117648 O\n0.823365 0.591019 0.617648 O\n0.176635 0.591019 0.617648 O\n0.698019 0.672215 0.057893 O\n0.301981 0.672215 0.057893 O\n0.801981 0.327785 0.557893 O\n0.198019 0.327785 0.557893 O\n0.500000 0.134051 0.932136 O\n0.000000 0.865949 0.432136 O\n0.500000 0.163527 0.753498 O\n0.000000 0.836473 0.253498 O\n0.000000 0.404757 0.856326 O\n0.500000 0.595243 0.356326 O\n0.500000 0.629889 0.163905 O\n0.000000 0.370111 0.663905 O\n",
            "nsites": 140,
            "nelements": 4,
            "elements": [
                "Fe",
                "B",
                "H",
                "O"
            ],
            "chemical_system": "B-Fe-H-O",
            "density": 3.4934723783635606,
            "density_atomic": 0.12121722491875966,
            "volume": 1154.951370102959,
            "volume_molar": 4.968056944082053,
            "formula_full": "Fe12 B44 H4 O80",
            "formula_reduced": "Fe3B11HO20",
            "formula_anonymous": "AB3C11D20",
            "energy": -1162.00419716,
            "energy_per_atom": -8.300029979714287,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -1079.97219716,
            "band_gap": 0.3226000000000004,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 48.0002324,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:39:24.324000Z",
            "spacegroup": 31
        },
        {
            "id": "mp-995196",
            "created_at": "2022-09-04T14:45:42.840556Z",
            "structure_string": "C1 O3\n1.0\n3.542026 0.000000 0.000000\n0.000000 3.542026 0.000000\n0.000000 0.000000 2.630081\nC O\n1 3\ndirect\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
            "nsites": 4,
            "nelements": 2,
            "elements": [
                "C",
                "O"
            ],
            "chemical_system": "C-O",
            "density": 3.01989713421928,
            "density_atomic": 0.12122365601951642,
            "volume": 32.99685994750084,
            "volume_molar": 4.967793381046406,
            "formula_full": "C1 O3",
            "formula_reduced": "CO3",
            "formula_anonymous": "AB3",
            "energy": -17.08561872,
            "energy_per_atom": -4.27140468,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -15.02461872,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0394479,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:14.478000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-714851",
            "created_at": "2022-09-04T14:46:30.903440Z",
            "structure_string": "B1 N1\n1.0\n0.000000 2.169916 3.022540\n1.257670 0.000000 3.022540\n1.257670 2.169916 0.000000\nB N\n1 1\ndirect\n0.979643 0.022163 0.016501 B\n0.668506 0.316493 0.667615 N\n",
            "nsites": 2,
            "nelements": 2,
            "elements": [
                "B",
                "N"
            ],
            "chemical_system": "B-N",
            "density": 2.4980374883647456,
            "density_atomic": 0.12123229295130557,
            "volume": 16.49725457888786,
            "volume_molar": 4.967439461380861,
            "formula_full": "B1 N1",
            "formula_reduced": "BN",
            "formula_anonymous": "AB",
            "energy": -17.742282420000002,
            "energy_per_atom": -8.871141210000001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -17.38128242,
            "band_gap": 2.8663,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 1.48e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:35.014000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-23712",
            "created_at": "2022-09-04T14:42:25.382730Z",
            "structure_string": "Mg4 H8\n1.0\n3.113329 0.000000 0.000000\n0.000000 5.300768 0.000000\n0.000000 0.000000 5.996795\nMg H\n4 8\ndirect\n0.250000 0.748484 0.603259 Mg\n0.750000 0.251516 0.396741 Mg\n0.250000 0.248484 0.896741 Mg\n0.750000 0.751516 0.103259 Mg\n0.250000 0.477394 0.166912 H\n0.750000 0.522606 0.833088 H\n0.250000 0.977394 0.333088 H\n0.750000 0.022606 0.666912 H\n0.750000 0.639103 0.425344 H\n0.250000 0.360897 0.574656 H\n0.750000 0.139103 0.074656 H\n0.250000 0.860897 0.925344 H\n",
            "nsites": 12,
            "nelements": 2,
            "elements": [
                "Mg",
                "H"
            ],
            "chemical_system": "H-Mg",
            "density": 1.766552209937667,
            "density_atomic": 0.12125460172847695,
            "volume": 98.96531619370096,
            "volume_molar": 4.966525537303122,
            "formula_full": "Mg4 H8",
            "formula_reduced": "MgH2",
            "formula_anonymous": "AB2",
            "energy": -36.09602549,
            "energy_per_atom": -3.008002124166667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -34.66402549,
            "band_gap": 2.0442,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 9.82e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:47.548000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1642504",
            "created_at": "2022-09-04T14:47:30.739407Z",
            "structure_string": "Li14 Si4 Ni6 O24\n1.0\n-4.220882 -2.436941 0.006398\n-0.012292 4.895172 -0.003210\n-1.386020 -0.800172 -19.129012\nLi Si Ni O\n14 4 6 24\ndirect\n0.208333 0.666669 0.375007 Li\n0.708336 0.666669 0.874993 Li\n0.838954 0.657463 0.498386 Li\n0.348203 0.676271 0.998460 Li\n0.578064 0.676268 0.251541 Li\n0.068510 0.657461 0.751613 Li\n0.926350 0.338083 0.251565 Li\n0.427941 0.342261 0.751461 Li\n0.164324 0.342264 0.498539 Li\n0.661736 0.338083 0.998434 Li\n0.251717 0.990686 0.251458 Li\n0.754456 0.995032 0.751612 Li\n0.490573 0.995035 0.498389 Li\n0.988968 0.990687 0.998542 Li\n0.541732 0.333175 0.374858 Si\n0.041443 0.333175 0.875142 Si\n0.875037 0.000294 0.375092 Si\n0.375255 0.000293 0.874909 Si\n0.457401 0.664800 0.625000 Ni\n0.128235 0.006468 0.625001 Ni\n0.288296 0.326584 0.125000 Ni\n0.959142 0.668284 0.125000 Ni\n0.622823 0.995649 0.125000 Ni\n0.793832 0.337676 0.625000 Ni\n0.294889 0.681764 0.183295 O\n0.778953 0.651352 0.683269 O\n0.636873 0.681761 0.066705 O\n0.122406 0.651357 0.566731 O\n0.852919 0.666167 0.322538 O\n0.353348 0.667229 0.822547 O\n0.563879 0.667228 0.427453 O\n0.063247 0.666165 0.927462 O\n0.975276 0.307706 0.070251 O\n0.497349 0.327270 0.566661 O\n0.582426 0.307705 0.179746 O\n0.079926 0.327273 0.683341 O\n0.336831 0.006696 0.066617 O\n0.832702 0.025361 0.570123 O\n0.919872 0.006701 0.183382 O\n0.442664 0.025361 0.679878 O\n0.819839 0.294503 0.426961 O\n0.318852 0.294017 0.927300 O\n0.596799 0.038862 0.323037 O\n0.097885 0.039407 0.822671 O\n0.191520 0.039406 0.427329 O\n0.692062 0.038860 0.926963 O\n0.225166 0.294018 0.322700 O\n0.724664 0.294504 0.823039 O\n",
            "nsites": 48,
            "nelements": 4,
            "elements": [
                "Li",
                "Si",
                "Ni",
                "O"
            ],
            "chemical_system": "Li-Ni-O-Si",
            "density": 3.9668380155055356,
            "density_atomic": 0.12125528271918996,
            "volume": 395.8590415492345,
            "volume_molar": 4.966497644433706,
            "formula_full": "Li14 Si4 Ni6 O24",
            "formula_reduced": "Li7Si2(NiO4)3",
            "formula_anonymous": "A2B3C7D12",
            "energy": -304.0782417,
            "energy_per_atom": -6.3349633687499995,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -272.3442417,
            "band_gap": 0.6376000000000004,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 6.0008117,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:10.750000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-1246373",
            "created_at": "2022-09-04T14:42:50.293218Z",
            "structure_string": "Cr2 Fe2 N4\n1.0\n2.750041 0.000000 0.000000\n-1.375020 2.381359 0.000000\n0.000000 0.000000 10.073346\nCr Fe N\n2 2 4\ndirect\n0.666642 0.333284 0.250000 Cr\n0.333358 0.666716 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666736 0.333472 0.872210 N\n0.333264 0.666528 0.127790 N\n0.333264 0.666528 0.372210 N\n0.666736 0.333472 0.627790 N\n",
            "nsites": 8,
            "nelements": 3,
            "elements": [
                "Cr",
                "Fe",
                "N"
            ],
            "chemical_system": "Cr-Fe-N",
            "density": 6.839357878522299,
            "density_atomic": 0.12126966973257364,
            "volume": 65.96867970071794,
            "volume_molar": 4.965908436363477,
            "formula_full": "Cr2 Fe2 N4",
            "formula_reduced": "CrFeN2",
            "formula_anonymous": "ABC2",
            "energy": -71.55351051000001,
            "energy_per_atom": -8.944188813750001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -70.10951051,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 4.5270624,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:51.826000Z",
            "spacegroup": 194
        },
        {
            "id": "mp-24117",
            "created_at": "2022-09-04T14:42:16.752370Z",
            "structure_string": "Cr4 Fe4 H72 N24 F24\n1.0\n10.181502 0.000000 0.000000\n0.000000 10.181502 0.000000\n0.000000 0.000000 10.181502\nCr Fe H N F\n4 4 72 24 24\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.736490 0.044944 0.107554 H\n0.236490 0.455056 0.892446 H\n0.263510 0.544944 0.392446 H\n0.455056 0.892446 0.236490 H\n0.392446 0.263510 0.544944 H\n0.892446 0.236490 0.455056 H\n0.044944 0.107554 0.736490 H\n0.107554 0.736490 0.044944 H\n0.544944 0.392446 0.263510 H\n0.955056 0.607554 0.763510 H\n0.607554 0.763510 0.955056 H\n0.763510 0.955056 0.607554 H\n0.263510 0.955056 0.892446 H\n0.763510 0.544944 0.107554 H\n0.736490 0.455056 0.607554 H\n0.544944 0.107554 0.763510 H\n0.607554 0.736490 0.455056 H\n0.107554 0.763510 0.544944 H\n0.955056 0.892446 0.263510 H\n0.892446 0.263510 0.955056 H\n0.455056 0.607554 0.736490 H\n0.044944 0.392446 0.236490 H\n0.392446 0.236490 0.044944 H\n0.236490 0.044944 0.392446 H\n0.627930 0.045894 0.227032 H\n0.127930 0.454106 0.772968 H\n0.372070 0.545894 0.272968 H\n0.454106 0.772968 0.127930 H\n0.272968 0.372070 0.545894 H\n0.772968 0.127930 0.454106 H\n0.045894 0.227032 0.627930 H\n0.676002 0.372490 0.355375 H\n0.227032 0.627930 0.045894 H\n0.954106 0.727032 0.872070 H\n0.727032 0.872070 0.954106 H\n0.872070 0.954106 0.727032 H\n0.372070 0.954106 0.772968 H\n0.872070 0.545894 0.227032 H\n0.627930 0.454106 0.727032 H\n0.545894 0.227032 0.872070 H\n0.727032 0.627930 0.454106 H\n0.227032 0.872070 0.545894 H\n0.954106 0.772968 0.372070 H\n0.772968 0.372070 0.954106 H\n0.454106 0.727032 0.627930 H\n0.045894 0.272968 0.127930 H\n0.272968 0.127930 0.045894 H\n0.127930 0.045894 0.272968 H\n0.644625 0.176002 0.127510 H\n0.144625 0.323998 0.872490 H\n0.355375 0.676002 0.372490 H\n0.323998 0.872490 0.144625 H\n0.372490 0.355375 0.676002 H\n0.872490 0.144625 0.323998 H\n0.176002 0.127510 0.644625 H\n0.127510 0.644625 0.176002 H\n0.144625 0.176002 0.372490 H\n0.372490 0.144625 0.176002 H\n0.176002 0.372490 0.144625 H\n0.323998 0.627510 0.644625 H\n0.872490 0.355375 0.823998 H\n0.823998 0.872490 0.355375 H\n0.127510 0.855375 0.676002 H\n0.627510 0.644625 0.323998 H\n0.676002 0.127510 0.855375 H\n0.644625 0.323998 0.627510 H\n0.855375 0.676002 0.127510 H\n0.355375 0.823998 0.872490 H\n0.855375 0.823998 0.627510 H\n0.627510 0.855375 0.823998 H\n0.823998 0.627510 0.855375 H\n0.545894 0.272968 0.372070 H\n0.868805 0.143337 0.425105 N\n0.368805 0.356663 0.574895 N\n0.131195 0.643337 0.074895 N\n0.356663 0.574895 0.368805 N\n0.074895 0.131195 0.643337 N\n0.574895 0.368805 0.356663 N\n0.143337 0.425105 0.868805 N\n0.425105 0.868805 0.143337 N\n0.643337 0.074895 0.131195 N\n0.856663 0.925105 0.631195 N\n0.925105 0.631195 0.856663 N\n0.631195 0.856663 0.925105 N\n0.131195 0.856663 0.574895 N\n0.631195 0.643337 0.425105 N\n0.868805 0.356663 0.925105 N\n0.643337 0.425105 0.631195 N\n0.925105 0.868805 0.356663 N\n0.425105 0.631195 0.643337 N\n0.856663 0.574895 0.131195 N\n0.574895 0.131195 0.856663 N\n0.356663 0.925105 0.868805 N\n0.143337 0.074895 0.368805 N\n0.074895 0.368805 0.143337 N\n0.368805 0.143337 0.074895 N\n0.617144 0.140759 0.562759 F\n0.117144 0.359241 0.437241 F\n0.382856 0.640759 0.937241 F\n0.359241 0.437241 0.117144 F\n0.117144 0.140759 0.937241 F\n0.437241 0.117144 0.359241 F\n0.140759 0.562759 0.617144 F\n0.562759 0.617144 0.140759 F\n0.640759 0.937241 0.382856 F\n0.859241 0.062759 0.882856 F\n0.062759 0.882856 0.859241 F\n0.882856 0.859241 0.062759 F\n0.382856 0.859241 0.437241 F\n0.882856 0.640759 0.562759 F\n0.617144 0.359241 0.062759 F\n0.640759 0.562759 0.882856 F\n0.062759 0.617144 0.359241 F\n0.562759 0.882856 0.640759 F\n0.859241 0.437241 0.382856 F\n0.437241 0.382856 0.859241 F\n0.359241 0.062759 0.617144 F\n0.140759 0.937241 0.117144 F\n0.937241 0.117144 0.140759 F\n0.937241 0.382856 0.640759 F\n",
            "nsites": 128,
            "nelements": 5,
            "elements": [
                "Cr",
                "Fe",
                "H",
                "N",
                "F"
            ],
            "chemical_system": "Cr-F-Fe-H-N",
            "density": 2.0390983275461005,
            "density_atomic": 0.12127587505577685,
            "volume": 1055.4448684961508,
            "volume_molar": 4.965654345705866,
            "formula_full": "Cr4 Fe4 H72 N24 F24",
            "formula_reduced": "CrFeH18(NF)6",
            "formula_anonymous": "ABC6D6E18",
            "energy": -701.9121654100001,
            "energy_per_atom": -5.4836887922656254,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -665.14016541,
            "band_gap": 4.02,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 32.771615,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:43.575000Z",
            "spacegroup": 205
        },
        {
            "id": "mp-1175469",
            "created_at": "2022-09-04T14:43:15.819810Z",
            "structure_string": "Li9 Co7 O16\n1.0\n6.406840 0.000000 0.000000\n2.023702 6.092434 0.000000\n3.152513 0.947309 6.759852\nLi Co O\n9 7 16\ndirect\n0.311739 0.686846 0.564815 Li\n0.802975 0.186738 0.061776 Li\n0.441538 0.565949 0.178654 Li\n0.932825 0.060524 0.690850 Li\n0.558462 0.434051 0.821346 Li\n0.067175 0.939476 0.309150 Li\n0.688261 0.313154 0.435185 Li\n0.197025 0.813262 0.938224 Li\n0.500000 0.000000 0.000000 Li\n0.873664 0.626051 0.875535 Co\n0.126336 0.373949 0.124465 Co\n0.375373 0.124297 0.374115 Co\n0.000000 0.500000 0.500000 Co\n0.624627 0.875703 0.625885 Co\n0.252988 0.245967 0.753862 Co\n0.747012 0.754033 0.246138 Co\n0.204906 0.513759 0.851628 O\n0.703378 0.017344 0.349412 O\n0.323770 0.389163 0.482826 O\n0.844184 0.878763 0.983431 O\n0.446838 0.279471 0.110716 O\n0.952510 0.767576 0.602174 O\n0.572372 0.151685 0.712052 O\n0.072390 0.643341 0.229675 O\n0.427628 0.848315 0.287948 O\n0.927610 0.356659 0.770325 O\n0.553162 0.720529 0.889284 O\n0.047490 0.232424 0.397826 O\n0.676230 0.610837 0.517174 O\n0.155816 0.121237 0.016569 O\n0.795094 0.486241 0.148372 O\n0.296622 0.982656 0.650588 O\n",
            "nsites": 32,
            "nelements": 3,
            "elements": [
                "Li",
                "Co",
                "O"
            ],
            "chemical_system": "Co-Li-O",
            "density": 4.600337375999082,
            "density_atomic": 0.1212768977503516,
            "volume": 263.858992055288,
            "volume_molar": 4.965612471714582,
            "formula_full": "Li9 Co7 O16",
            "formula_reduced": "Li9Co7O16",
            "formula_anonymous": "A7B9C16",
            "energy": -202.27617886,
            "energy_per_atom": -6.321130589375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -179.81817886,
            "band_gap": 0.7064000000000004,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 2.0000263,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:15.843000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-531078",
            "created_at": "2022-09-04T14:47:07.419464Z",
            "structure_string": "Li26 Co22 O48\n1.0\n9.412502 -0.001010 6.483135\n3.969326 5.557455 19.439569\n0.005110 -0.004405 15.119887\nLi Co O\n26 22 48\ndirect\n0.999311 0.000526 0.000195 Li\n0.253134 0.993633 0.009699 Li\n0.499070 0.993891 0.009395 Li\n0.085236 0.332835 0.999671 Li\n0.416788 0.166550 0.000131 Li\n0.334375 0.339294 0.990744 Li\n0.747999 0.000689 0.000183 Li\n0.248009 0.501597 0.999375 Li\n0.499417 0.999150 0.501504 Li\n0.162154 0.676155 0.990234 Li\n0.580325 0.339471 0.990538 Li\n0.916676 0.166575 0.000104 Li\n0.080217 0.840089 0.989759 Li\n0.334070 0.334089 0.498508 Li\n0.833890 0.332865 0.999831 Li\n0.416692 0.666623 0.000024 Li\n0.171092 0.666262 0.500680 Li\n0.998907 0.001706 0.501798 Li\n0.753076 0.493319 0.010149 Li\n0.916623 0.166753 0.499881 Li\n0.671208 0.657244 0.009656 Li\n0.416742 0.666538 0.500118 Li\n0.585317 0.831720 0.000629 Li\n0.834250 0.331758 0.498132 Li\n0.916557 0.666819 0.999802 Li\n0.662301 0.667031 0.499387 Li\n0.169689 0.161179 0.005048 Co\n0.246604 0.000796 0.500915 Co\n0.998980 0.496833 0.004704 Co\n0.163773 0.166376 0.500712 Co\n0.663639 0.172159 0.994976 Co\n0.082869 0.334218 0.498947 Co\n0.416641 0.166697 0.499958 Co\n0.000086 0.500013 0.499976 Co\n0.500111 0.499815 0.000147 Co\n0.750431 0.999172 0.500987 Co\n0.669534 0.167005 0.499215 Co\n0.250417 0.499639 0.500539 Co\n0.333194 0.833532 0.999827 Co\n0.586696 0.332625 0.499003 Co\n0.086912 0.830637 0.500890 Co\n0.498854 0.502268 0.499376 Co\n0.334457 0.831082 0.500608 Co\n0.746435 0.502716 0.499105 Co\n0.834394 0.836506 0.995283 Co\n0.582923 0.833648 0.499527 Co\n0.916663 0.666650 0.500035 Co\n0.833264 0.833297 0.500060 Co\n0.098589 0.063854 0.261653 O\n0.015290 0.251139 0.245880 O\n0.340910 0.055981 0.285499 O\n0.234805 0.245377 0.262415 O\n0.097180 0.087456 0.738947 O\n0.597145 0.065431 0.261029 O\n0.174968 0.390080 0.283835 O\n0.325316 0.087970 0.737855 O\n0.068664 0.580496 0.259909 O\n0.508001 0.245400 0.262087 O\n0.840230 0.056715 0.284924 O\n0.236207 0.267777 0.739164 O\n0.431434 0.397563 0.261487 O\n0.007981 0.723513 0.284056 O\n0.158299 0.421062 0.738411 O\n0.736127 0.245931 0.260980 O\n0.598533 0.088001 0.737514 O\n0.340042 0.579750 0.261940 O\n0.069160 0.602103 0.737835 O\n0.264554 0.732055 0.260962 O\n0.492415 0.277280 0.714601 O\n0.658198 0.402659 0.272900 O\n0.817987 0.082260 0.754054 O\n0.568972 0.579735 0.260374 O\n0.435066 0.403677 0.753630 O\n0.158187 0.929857 0.245709 O\n0.318025 0.609096 0.727214 O\n0.734741 0.269475 0.738386 O\n0.935010 0.411649 0.245630 O\n0.515380 0.724147 0.272856 O\n0.675200 0.403423 0.754343 O\n0.398295 0.929612 0.246413 O\n0.264350 0.753665 0.739524 O\n0.840856 0.579038 0.262541 O\n0.568725 0.601292 0.739008 O\n0.764209 0.731266 0.262109 O\n0.175131 0.930715 0.727044 O\n0.993178 0.276579 0.715107 O\n0.493264 0.753575 0.738089 O\n0.931549 0.421260 0.737877 O\n0.675022 0.912203 0.261695 O\n0.401878 0.935828 0.738424 O\n0.825339 0.609790 0.716029 O\n0.901826 0.911996 0.262237 O\n0.764692 0.752825 0.740103 O\n0.658303 0.943316 0.716074 O\n0.992468 0.754352 0.737376 O\n0.898300 0.921730 0.754306 O\n",
            "nsites": 96,
            "nelements": 3,
            "elements": [
                "Li",
                "Co",
                "O"
            ],
            "chemical_system": "Co-Li-O",
            "density": 4.709959966339286,
            "density_atomic": 0.12129120063569195,
            "volume": 791.4836319276274,
            "volume_molar": 4.96502691740021,
            "formula_full": "Li26 Co22 O48",
            "formula_reduced": "Li13Co11O24",
            "formula_anonymous": "A11B13C24",
            "energy": -611.01215312,
            "energy_per_atom": -6.364709928333333,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -542.00015312,
            "band_gap": 0.2045999999999996,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.0030658,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:56.811000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1183476",
            "created_at": "2022-09-04T14:41:33.331921Z",
            "structure_string": "Be1 Re1 O3\n1.0\n3.454411 0.000000 0.000000\n0.000000 3.454411 0.000000\n0.000000 0.000000 3.454411\nBe Re O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
            "nsites": 5,
            "nelements": 3,
            "elements": [
                "Be",
                "Re",
                "O"
            ],
            "chemical_system": "Be-O-Re",
            "density": 9.797644628821834,
            "density_atomic": 0.12129641929048711,
            "volume": 41.22133224745682,
            "volume_molar": 4.964813302178244,
            "formula_full": "Be1 Re1 O3",
            "formula_reduced": "BeReO3",
            "formula_anonymous": "ABC3",
            "energy": -36.07341926,
            "energy_per_atom": -7.214683852,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -34.01241926,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 2.2897129,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:19.535000Z",
            "spacegroup": 221
        }
    ]
}