GET /third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=66
HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept

{
    "count": 146323,
    "next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=67",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=65",
    "results": [
        {
            "id": "mp-1213554",
            "created_at": "2022-09-04T14:39:09.157033Z",
            "structure_string": "Dy4 As8 O8\n1.0\n-5.451406 5.451406 6.842252\n5.451406 -5.451406 6.842252\n5.451406 5.451406 -6.842252\nDy As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.875000 0.125000 0.250000 Dy\n0.770095 0.388161 0.381933 As\n0.006228 0.388161 0.618067 As\n0.138161 0.256228 0.118067 As\n0.743772 0.861839 0.881933 As\n0.979905 0.861839 0.118067 As\n0.138161 0.020095 0.881933 As\n0.611839 0.993772 0.381933 As\n0.611839 0.229905 0.618067 As\n0.578540 0.274191 0.304349 O\n0.969842 0.274191 0.695651 O\n0.024191 0.219842 0.195651 O\n0.780158 0.975809 0.804349 O\n0.171460 0.975809 0.195651 O\n0.024191 0.828540 0.804349 O\n0.725809 0.030158 0.304349 O\n0.725809 0.421460 0.695651 O\n",
            "nsites": 20,
            "nelements": 3,
            "elements": [
                "Dy",
                "As",
                "O"
            ],
            "chemical_system": "As-Dy-O",
            "density": 2.8120495839852166,
            "density_atomic": 0.024589736983450516,
            "volume": 813.3474552192437,
            "volume_molar": 24.490464310590408,
            "formula_full": "Dy4 As8 O8",
            "formula_reduced": "Dy(AsO)2",
            "formula_anonymous": "AB2C2",
            "energy": -123.77925539,
            "energy_per_atom": -6.1889627695,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -118.28325539,
            "band_gap": 0.2588,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0001285,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:25.981000Z",
            "spacegroup": 141
        },
        {
            "id": "mp-1246538",
            "created_at": "2022-09-04T14:39:09.161551Z",
            "structure_string": "Co2 Si14 N20\n1.0\n6.664457 0.000000 0.060135\n0.000000 6.921650 0.000000\n-2.486074 0.000000 9.381540\nCo Si N\n2 14 20\ndirect\n0.011301 0.898345 0.707613 Co\n0.011301 0.101655 0.207613 Co\n0.540487 0.982269 0.820379 Si\n0.540487 0.017731 0.320379 Si\n0.346054 0.020871 0.018407 Si\n0.346054 0.979129 0.518407 Si\n0.109805 0.402594 0.074869 Si\n0.109805 0.597406 0.574869 Si\n0.658240 0.361214 0.988954 Si\n0.658240 0.638786 0.488954 Si\n0.844337 0.617759 0.808438 Si\n0.844337 0.382241 0.308438 Si\n0.297152 0.618472 0.881074 Si\n0.297152 0.381528 0.381074 Si\n0.486152 0.366632 0.684500 Si\n0.486152 0.633368 0.184500 Si\n0.749445 0.847773 0.809894 N\n0.749445 0.152227 0.309894 N\n0.546879 0.137245 0.964425 N\n0.546879 0.862755 0.464425 N\n0.308585 0.869952 0.862407 N\n0.308585 0.130048 0.362407 N\n0.152975 0.159947 0.049941 N\n0.152975 0.840053 0.549941 N\n0.289959 0.505065 0.722291 N\n0.289959 0.494935 0.222291 N\n0.446495 0.120448 0.667647 N\n0.446495 0.879552 0.167647 N\n0.879514 0.382500 0.130402 N\n0.879514 0.617500 0.630402 N\n0.075298 0.568050 0.935238 N\n0.075298 0.431950 0.435238 N\n0.700264 0.414188 0.822921 N\n0.700264 0.585812 0.322921 N\n0.499358 0.543856 0.019899 N\n0.499358 0.456144 0.519899 N\n",
            "nsites": 36,
            "nelements": 3,
            "elements": [
                "Co",
                "Si",
                "N"
            ],
            "chemical_system": "Co-N-Si",
            "density": 3.0286437412653218,
            "density_atomic": 0.08298827697238077,
            "volume": 433.79620969816153,
            "volume_molar": 7.256616210991128,
            "formula_full": "Co2 Si14 N20",
            "formula_reduced": "CoSi7N10",
            "formula_anonymous": "AB7C10",
            "energy": -292.03880668000005,
            "energy_per_atom": -8.112189074444446,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -284.81880668,
            "band_gap": 0.2942,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 2.0001856,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:41.248000Z",
            "spacegroup": 7
        },
        {
            "id": "mp-1222856",
            "created_at": "2022-09-04T14:39:09.720579Z",
            "structure_string": "La2 Ge4 Pd2 Rh2\n1.0\n4.325229 0.000000 0.000000\n0.000000 4.325229 0.000000\n0.000000 0.000000 10.364073\nLa Ge Pd Rh\n2 4 2 2\ndirect\n0.000000 0.500000 0.253380 La\n0.500000 0.000000 0.746620 La\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.876069 Ge\n0.500000 0.000000 0.123931 Ge\n0.000000 0.500000 0.632794 Pd\n0.500000 0.000000 0.367206 Pd\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n",
            "nsites": 10,
            "nelements": 4,
            "elements": [
                "La",
                "Ge",
                "Pd",
                "Rh"
            ],
            "chemical_system": "Ge-La-Pd-Rh",
            "density": 8.453318418491696,
            "density_atomic": 0.05157643549732033,
            "volume": 193.88699322812943,
            "volume_molar": 11.676147647529621,
            "formula_full": "La2 Ge4 Pd2 Rh2",
            "formula_reduced": "LaGe2PdRh",
            "formula_anonymous": "ABCD2",
            "energy": -62.43126529,
            "energy_per_atom": -6.2431265289999995,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -62.43126529,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0007755,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:35.588000Z",
            "spacegroup": 129
        },
        {
            "id": "mp-1349433",
            "created_at": "2022-09-04T14:39:09.163630Z",
            "structure_string": "Li8 Cr12 Ni4 O32\n1.0\n8.346435 0.000000 0.000000\n0.000000 8.346435 0.000000\n0.000000 0.000000 8.331673\nLi Cr Ni O\n8 12 4 32\ndirect\n0.750344 0.998608 0.002519 Li\n0.498660 0.748995 0.749811 Li\n0.998608 0.249656 0.752519 Li\n0.748995 0.501340 0.499811 Li\n0.249656 0.001392 0.502519 Li\n0.501340 0.251005 0.249811 Li\n0.001392 0.750344 0.252519 Li\n0.251005 0.498660 0.999811 Li\n0.622733 0.369043 0.871688 Cr\n0.372384 0.121279 0.873239 Cr\n0.118036 0.873285 0.871684 Cr\n0.369043 0.377267 0.621688 Cr\n0.121279 0.627616 0.623239 Cr\n0.873285 0.881964 0.621684 Cr\n0.377267 0.630957 0.371688 Cr\n0.627616 0.878721 0.373239 Cr\n0.881964 0.126715 0.371684 Cr\n0.630957 0.622733 0.121688 Cr\n0.878721 0.372384 0.123239 Cr\n0.126715 0.118036 0.121684 Cr\n0.874749 0.625780 0.876329 Ni\n0.625780 0.125251 0.626329 Ni\n0.125251 0.374220 0.376329 Ni\n0.374220 0.874749 0.126329 Ni\n0.622061 0.606983 0.898417 O\n0.861014 0.384787 0.891553 O\n0.134278 0.106857 0.884662 O\n0.609946 0.142773 0.876105 O\n0.357184 0.896533 0.878366 O\n0.384673 0.358374 0.859508 O\n0.132152 0.647459 0.855100 O\n0.893326 0.870694 0.860810 O\n0.606983 0.377939 0.648417 O\n0.384787 0.138986 0.641553 O\n0.106857 0.865722 0.634662 O\n0.142773 0.390054 0.626105 O\n0.896533 0.642816 0.628366 O\n0.358374 0.615327 0.609508 O\n0.647459 0.867848 0.605100 O\n0.870694 0.106674 0.610810 O\n0.377939 0.393017 0.398417 O\n0.138986 0.615213 0.391553 O\n0.865722 0.893143 0.384662 O\n0.390054 0.857227 0.376105 O\n0.642816 0.103467 0.378366 O\n0.615327 0.641626 0.359508 O\n0.867848 0.352541 0.355100 O\n0.106674 0.129306 0.360810 O\n0.393017 0.622061 0.148417 O\n0.615213 0.861014 0.141553 O\n0.893143 0.134278 0.134662 O\n0.857227 0.609946 0.126105 O\n0.103467 0.357184 0.128366 O\n0.641626 0.384673 0.109508 O\n0.352541 0.132152 0.105100 O\n0.129306 0.893326 0.110810 O\n",
            "nsites": 56,
            "nelements": 4,
            "elements": [
                "Li",
                "Cr",
                "Ni",
                "O"
            ],
            "chemical_system": "Cr-Li-Ni-O",
            "density": 4.0804317902592055,
            "density_atomic": 0.0964836621815253,
            "volume": 580.4091463137153,
            "volume_molar": 6.241617102665408,
            "formula_full": "Li8 Cr12 Ni4 O32",
            "formula_reduced": "Li2Cr3NiO8",
            "formula_anonymous": "AB2C3D8",
            "energy": -412.95525938,
            "energy_per_atom": -7.374201060357143,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -356.81925938,
            "band_gap": 0.0939000000000001,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.5873531,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:38.955000Z",
            "spacegroup": 76
        },
        {
            "id": "mp-1031928",
            "created_at": "2022-09-04T14:39:09.178236Z",
            "structure_string": "Ca1 Mg6 Cr1 O8\n1.0\n8.572336 0.000000 -0.000000\n-0.000000 4.429028 0.000000\n-0.000000 0.000000 4.429028\nCa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255278 0.000000 0.500000 Mg\n0.744722 -0.000000 0.500000 Mg\n0.255278 0.500000 0.000000 Mg\n0.744722 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.265280 0.000000 -0.000000 O\n0.734720 0.000000 0.000000 O\n0.251351 0.500000 0.500000 O\n0.748649 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
            "nsites": 16,
            "nelements": 4,
            "elements": [
                "Ca",
                "Mg",
                "Cr",
                "O"
            ],
            "chemical_system": "Ca-Cr-Mg-O",
            "density": 3.613221943741326,
            "density_atomic": 0.09514893808149129,
            "volume": 168.15742059356074,
            "volume_molar": 6.32917285408091,
            "formula_full": "Ca1 Mg6 Cr1 O8",
            "formula_reduced": "CaMg6CrO8",
            "formula_anonymous": "ABC6D8",
            "energy": -106.39725946,
            "energy_per_atom": -6.64982871625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -98.90225946,
            "band_gap": 3.9746,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 4.0000004,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:37.001000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-1022634",
            "created_at": "2022-09-04T14:39:09.180364Z",
            "structure_string": "Y2 Mg12 Bi2\n1.0\n5.156460 0.000000 0.000000\n0.000000 6.829206 0.000000\n0.000000 0.000000 11.458226\nY Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.331953 Y\n0.000000 0.000000 0.831953 Y\n0.000000 0.237665 0.079558 Mg\n0.000000 0.762335 0.079558 Mg\n0.000000 0.500000 0.836018 Mg\n0.500000 0.262834 0.919698 Mg\n0.500000 0.737166 0.919698 Mg\n0.500000 0.500000 0.668655 Mg\n0.000000 0.737665 0.579558 Mg\n0.000000 0.262335 0.579558 Mg\n0.000000 0.000000 0.336018 Mg\n0.500000 0.762834 0.419698 Mg\n0.500000 0.237166 0.419698 Mg\n0.500000 0.000000 0.168655 Mg\n0.500000 0.500000 0.164864 Bi\n0.500000 0.000000 0.664864 Bi\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Y",
                "Mg",
                "Bi"
            ],
            "chemical_system": "Bi-Mg-Y",
            "density": 3.6521211586187103,
            "density_atomic": 0.03965342751792693,
            "volume": 403.496015388999,
            "volume_molar": 15.186936254822989,
            "formula_full": "Y2 Mg12 Bi2",
            "formula_reduced": "YMg6Bi",
            "formula_anonymous": "ABC6",
            "energy": -41.27552402,
            "energy_per_atom": -2.57972025125,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -41.27552402,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0022184,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:26.661000Z",
            "spacegroup": 38
        },
        {
            "id": "mp-1035484",
            "created_at": "2022-09-04T14:39:09.186902Z",
            "structure_string": "Li1 Mg14 B1 O15\n1.0\n4.286092 0.000000 0.000000\n0.000000 8.400672 0.000000\n0.000000 0.000000 8.581080\nLi Mg B O\n1 14 1 15\ndirect\n0.000000 0.000000 0.008506 Li\n0.000000 0.500000 0.001530 Mg\n0.000000 0.000000 0.508737 Mg\n0.500000 0.756092 0.999949 Mg\n0.500000 0.243908 0.999949 Mg\n0.500000 0.735090 0.499239 Mg\n0.500000 0.264910 0.499239 Mg\n0.500000 0.000000 0.753080 Mg\n0.500000 0.500000 0.745150 Mg\n0.500000 0.000000 0.247324 Mg\n0.500000 0.500000 0.249156 Mg\n0.000000 0.735237 0.756911 Mg\n0.000000 0.264763 0.756911 Mg\n0.000000 0.757466 0.242365 Mg\n0.000000 0.242534 0.242365 Mg\n0.000000 0.500000 0.440745 B\n0.000000 0.500000 0.772298 O\n0.000000 0.000000 0.273090 O\n0.000000 0.500000 0.267560 O\n0.500000 0.748365 0.745846 O\n0.500000 0.251635 0.745846 O\n0.500000 0.751219 0.252714 O\n0.500000 0.248781 0.252714 O\n0.500000 0.000000 0.997896 O\n0.500000 0.500000 0.010766 O\n0.500000 0.000000 0.499790 O\n0.500000 0.500000 0.487561 O\n0.000000 0.746454 0.005001 O\n0.000000 0.253546 0.005001 O\n0.000000 0.670842 0.491382 O\n0.000000 0.329158 0.491382 O\n",
            "nsites": 31,
            "nelements": 4,
            "elements": [
                "Li",
                "Mg",
                "B",
                "O"
            ],
            "chemical_system": "B-Li-Mg-O",
            "density": 3.2139732264853325,
            "density_atomic": 0.10033309885221492,
            "volume": 308.97082173910803,
            "volume_molar": 6.002147674986376,
            "formula_full": "Li1 Mg14 B1 O15",
            "formula_reduced": "LiMg14BO15",
            "formula_anonymous": "ABC14D15",
            "energy": -190.53597597,
            "energy_per_atom": -6.146321805483871,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -180.23097597,
            "band_gap": 4.8947,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0014799,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:33.636000Z",
            "spacegroup": 25
        },
        {
            "id": "mp-1021275",
            "created_at": "2022-09-04T14:39:08.139614Z",
            "structure_string": "Li2 Mg12 Cr2\n1.0\n5.065918 0.000000 0.000000\n0.000000 6.220335 0.000000\n0.000000 0.000000 10.852465\nLi Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.330600 Li\n0.000000 0.000000 0.830600 Li\n0.000000 0.741755 0.086836 Mg\n0.000000 0.258245 0.086836 Mg\n0.000000 0.000000 0.332746 Mg\n0.500000 0.254486 0.415600 Mg\n0.500000 0.745514 0.415600 Mg\n0.500000 0.000000 0.166021 Mg\n0.000000 0.241755 0.586836 Mg\n0.000000 0.758245 0.586836 Mg\n0.000000 0.500000 0.832746 Mg\n0.500000 0.754486 0.915600 Mg\n0.500000 0.245514 0.915600 Mg\n0.500000 0.500000 0.666021 Mg\n0.500000 0.500000 0.165761 Cr\n0.500000 0.000000 0.665761 Cr\n",
            "nsites": 16,
            "nelements": 3,
            "elements": [
                "Li",
                "Mg",
                "Cr"
            ],
            "chemical_system": "Cr-Li-Mg",
            "density": 1.9885611416251912,
            "density_atomic": 0.046786403123828535,
            "volume": 341.97969776931035,
            "volume_molar": 12.871561731431532,
            "formula_full": "Li2 Mg12 Cr2",
            "formula_reduced": "LiMg6Cr",
            "formula_anonymous": "ABC6",
            "energy": -40.10379905,
            "energy_per_atom": -2.506487440625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -40.10379905,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 8.5312672,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:37.361000Z",
            "spacegroup": 38
        },
        {
            "id": "mp-753770",
            "created_at": "2022-09-04T14:39:08.149686Z",
            "structure_string": "Li4 Fe2 P2 C2 O14\n1.0\n5.063027 0.000000 0.000000\n-0.470397 6.325674 0.000000\n-0.452052 -0.938807 8.442402\nLi Fe P C O\n4 2 2 2 14\ndirect\n0.249611 0.965603 0.270253 Li\n0.357141 0.483192 0.283991 Li\n0.642859 0.516808 0.716009 Li\n0.750389 0.034397 0.729747 Li\n0.190059 0.748163 0.849864 Fe\n0.809941 0.251837 0.150136 Fe\n0.288479 0.257537 0.922415 P\n0.711521 0.742463 0.077585 P\n0.256900 0.751662 0.559611 C\n0.743100 0.248338 0.440389 C\n0.025610 0.719601 0.616245 O\n0.174928 0.326194 0.085755 O\n0.116512 0.059184 0.842320 O\n0.285559 0.441481 0.817362 O\n0.296997 0.748940 0.413671 O\n0.418527 0.800040 0.052603 O\n0.543472 0.214408 0.329110 O\n0.456528 0.785592 0.670890 O\n0.581473 0.199960 0.947397 O\n0.703003 0.251060 0.586329 O\n0.714441 0.558519 0.182638 O\n0.825072 0.673806 0.914245 O\n0.974390 0.280399 0.383755 O\n0.883488 0.940816 0.157680 O\n",
            "nsites": 24,
            "nelements": 5,
            "elements": [
                "Li",
                "Fe",
                "P",
                "C",
                "O"
            ],
            "chemical_system": "C-Fe-Li-O-P",
            "density": 2.7600256831872807,
            "density_atomic": 0.08876222169150683,
            "volume": 270.3853006678001,
            "volume_molar": 6.784576416901726,
            "formula_full": "Li4 Fe2 P2 C2 O14",
            "formula_reduced": "Li2FePCO7",
            "formula_anonymous": "ABCD2E7",
            "energy": -178.21938942,
            "energy_per_atom": -7.4258078925,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -164.08938942,
            "band_gap": 1.911,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 10.0015622,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:27.112000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-1039906",
            "created_at": "2022-09-04T14:39:09.207772Z",
            "structure_string": "Sr1 Mg30 Si1 O32\n1.0\n8.630373 0.000000 0.000000\n0.000000 8.630373 0.000000\n0.000000 0.000000 8.635503\nSr Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246289 0.246289 0.000000 Mg\n0.246289 0.753711 0.000000 Mg\n0.753711 0.246289 0.000000 Mg\n0.753711 0.753711 0.000000 Mg\n0.249595 0.249595 0.500000 Mg\n0.249595 0.750405 0.500000 Mg\n0.750405 0.249595 0.500000 Mg\n0.750405 0.750405 0.500000 Mg\n0.000000 0.250920 0.252022 Mg\n0.000000 0.749080 0.252022 Mg\n0.500000 0.244848 0.255164 Mg\n0.500000 0.755152 0.255164 Mg\n0.000000 0.250920 0.747978 Mg\n0.000000 0.749080 0.747978 Mg\n0.500000 0.244848 0.744836 Mg\n0.500000 0.755152 0.744836 Mg\n0.250920 0.000000 0.252022 Mg\n0.244848 0.500000 0.255164 Mg\n0.749080 0.000000 0.252022 Mg\n0.755152 0.500000 0.255164 Mg\n0.250920 0.000000 0.747978 Mg\n0.244848 0.500000 0.744836 Mg\n0.749080 0.000000 0.747978 Mg\n0.755152 0.500000 0.744836 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.260916 O\n0.000000 0.500000 0.255277 O\n0.500000 0.000000 0.255277 O\n0.500000 0.500000 0.270199 O\n0.000000 0.000000 0.739084 O\n0.000000 0.500000 0.744723 O\n0.500000 0.000000 0.744723 O\n0.500000 0.500000 0.729801 O\n0.249690 0.249690 0.249474 O\n0.249690 0.750310 0.249474 O\n0.750310 0.249690 0.249474 O\n0.750310 0.750310 0.249474 O\n0.249690 0.249690 0.750526 O\n0.249690 0.750310 0.750526 O\n0.750310 0.249690 0.750526 O\n0.750310 0.750310 0.750526 O\n0.000000 0.256114 0.000000 O\n0.000000 0.743886 0.000000 O\n0.500000 0.230651 0.000000 O\n0.500000 0.769349 0.000000 O\n0.000000 0.250546 0.500000 O\n0.000000 0.749454 0.500000 O\n0.500000 0.246465 0.500000 O\n0.500000 0.753535 0.500000 O\n0.256114 0.000000 0.000000 O\n0.230651 0.500000 0.000000 O\n0.743886 0.000000 0.000000 O\n0.769349 0.500000 0.000000 O\n0.250546 0.000000 0.500000 O\n0.246465 0.500000 0.500000 O\n0.749454 0.000000 0.500000 O\n0.753535 0.500000 0.500000 O\n",
            "nsites": 64,
            "nelements": 4,
            "elements": [
                "Sr",
                "Mg",
                "Si",
                "O"
            ],
            "chemical_system": "Mg-O-Si-Sr",
            "density": 3.502916457914445,
            "density_atomic": 0.09950231897479231,
            "volume": 643.2010897777529,
            "volume_molar": 6.052261718167227,
            "formula_full": "Sr1 Mg30 Si1 O32",
            "formula_reduced": "SrMg30SiO32",
            "formula_anonymous": "ABC30D32",
            "energy": -401.24303742,
            "energy_per_atom": -6.2694224596875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -379.25903742,
            "band_gap": 1.7525000000000004,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0006636,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:39.038000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-861979",
            "created_at": "2022-09-04T14:39:09.214029Z",
            "structure_string": "Ir4 S6\n1.0\n5.578034 -3.013903 0.000000\n5.578034 3.013903 0.000000\n3.949573 0.000000 4.959733\nIr S\n4 6\ndirect\n0.851702 0.851702 0.851702 Ir\n0.648298 0.648298 0.648298 Ir\n0.351702 0.351702 0.351702 Ir\n0.148298 0.148298 0.148298 Ir\n0.546499 0.953501 0.250000 S\n0.953501 0.250000 0.546499 S\n0.250000 0.546499 0.953501 S\n0.750000 0.453501 0.046499 S\n0.046499 0.750000 0.453501 S\n0.453501 0.046499 0.750000 S\n",
            "nsites": 10,
            "nelements": 2,
            "elements": [
                "Ir",
                "S"
            ],
            "chemical_system": "Ir-S",
            "density": 9.571727886251459,
            "density_atomic": 0.059965475103815516,
            "volume": 166.76262437156467,
            "volume_molar": 10.04267997472569,
            "formula_full": "Ir4 S6",
            "formula_reduced": "Ir2S3",
            "formula_anonymous": "A2B3",
            "energy": -66.84619305999999,
            "energy_per_atom": -6.684619305999999,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -63.82819306,
            "band_gap": 1.1376999999999995,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0001693,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:26.566000Z",
            "spacegroup": 167
        },
        {
            "id": "mp-778478",
            "created_at": "2022-09-04T14:39:10.564969Z",
            "structure_string": "Li40 Ni8 O32\n1.0\n5.157951 0.000000 0.000000\n0.000000 9.421746 0.000000\n0.000000 0.000000 15.687488\nLi Ni O\n40 8 32\ndirect\n0.918097 0.931052 0.433884 Li\n0.581903 0.931052 0.933884 Li\n0.096707 0.921601 0.252670 Li\n0.403293 0.921601 0.752670 Li\n0.093387 0.829089 0.002559 Li\n0.406613 0.829089 0.502559 Li\n0.596195 0.823433 0.329203 Li\n0.903805 0.823433 0.829203 Li\n0.429166 0.804605 0.142944 Li\n0.070834 0.804605 0.642944 Li\n0.929166 0.695395 0.142944 Li\n0.570834 0.695395 0.642944 Li\n0.403805 0.676567 0.829203 Li\n0.096195 0.676567 0.329203 Li\n0.593387 0.670911 0.002559 Li\n0.906613 0.670911 0.502559 Li\n0.596707 0.578399 0.252670 Li\n0.903293 0.578399 0.752670 Li\n0.081903 0.568948 0.933884 Li\n0.418097 0.568948 0.433884 Li\n0.918097 0.431052 0.066116 Li\n0.581903 0.431052 0.566116 Li\n0.096707 0.421601 0.247330 Li\n0.403293 0.421601 0.747330 Li\n0.406613 0.329089 0.997441 Li\n0.093387 0.329089 0.497441 Li\n0.596195 0.323433 0.170797 Li\n0.903805 0.323433 0.670797 Li\n0.429166 0.304605 0.357056 Li\n0.070834 0.304605 0.857056 Li\n0.929166 0.195395 0.357056 Li\n0.570834 0.195395 0.857056 Li\n0.403805 0.176567 0.670797 Li\n0.096195 0.176567 0.170797 Li\n0.906613 0.170911 0.997441 Li\n0.593387 0.170911 0.497441 Li\n0.903293 0.078399 0.747330 Li\n0.596707 0.078399 0.247330 Li\n0.081903 0.068948 0.566116 Li\n0.418097 0.068948 0.066116 Li\n0.829698 0.960429 0.121355 Ni\n0.670302 0.960429 0.621355 Ni\n0.329698 0.539571 0.121355 Ni\n0.170302 0.539571 0.621355 Ni\n0.829698 0.460429 0.378645 Ni\n0.670302 0.460429 0.878645 Ni\n0.329698 0.039571 0.378645 Ni\n0.170302 0.039571 0.878645 Ni\n0.183035 0.952684 0.123835 O\n0.316965 0.952684 0.623835 O\n0.727615 0.863955 0.219248 O\n0.772385 0.863955 0.719248 O\n0.690187 0.854305 0.036171 O\n0.809813 0.854305 0.536171 O\n0.272230 0.851716 0.875058 O\n0.227770 0.851716 0.375058 O\n0.772230 0.648284 0.875058 O\n0.727770 0.648284 0.375058 O\n0.190187 0.645695 0.036171 O\n0.309813 0.645695 0.536171 O\n0.227615 0.636045 0.219248 O\n0.272385 0.636045 0.719248 O\n0.683035 0.547316 0.123835 O\n0.816965 0.547316 0.623835 O\n0.316965 0.452684 0.876165 O\n0.183035 0.452684 0.376165 O\n0.727615 0.363955 0.280752 O\n0.772385 0.363955 0.780752 O\n0.809813 0.354305 0.963829 O\n0.690187 0.354305 0.463829 O\n0.227770 0.351716 0.124942 O\n0.272230 0.351716 0.624942 O\n0.772230 0.148284 0.624942 O\n0.727770 0.148284 0.124942 O\n0.190187 0.145695 0.463829 O\n0.309813 0.145695 0.963829 O\n0.272385 0.136045 0.780752 O\n0.227615 0.136045 0.280752 O\n0.683035 0.047316 0.376165 O\n0.816965 0.047316 0.876165 O\n",
            "nsites": 80,
            "nelements": 3,
            "elements": [
                "Li",
                "Ni",
                "O"
            ],
            "chemical_system": "Li-Ni-O",
            "density": 2.7426523733897983,
            "density_atomic": 0.10493683863636459,
            "volume": 762.3633515130211,
            "volume_molar": 5.738824266345965,
            "formula_full": "Li40 Ni8 O32",
            "formula_reduced": "Li5NiO4",
            "formula_anonymous": "AB4C5",
            "energy": -421.57649099,
            "energy_per_atom": -5.2697061373750005,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -379.26449099,
            "band_gap": 1.5215999999999998,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 24.0558367,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:39.149000Z",
            "spacegroup": 61
        }
    ]
}