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=nsites&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12167",
"results": [
{
"id": "mp-651806",
"created_at": "2022-09-04T14:41:33.776610Z",
"structure_string": "In8 Re16 C80 Cl8 O80\n1.0\n13.039371 0.000000 0.000000\n0.000000 10.735103 0.000000\n0.000000 3.163140 25.444352\nIn Re C Cl O\n8 16 80 8 80\ndirect\n0.279855 0.572123 0.111778 In\n0.779855 0.927877 0.388222 In\n0.220145 0.072123 0.611778 In\n0.293916 0.495361 0.266193 In\n0.720145 0.427877 0.888222 In\n0.706084 0.504639 0.733807 In\n0.206084 0.995361 0.766193 In\n0.793916 0.004639 0.233807 In\n0.666708 0.176742 0.931294 Re\n0.833292 0.676742 0.431294 Re\n0.234232 0.249989 0.314801 Re\n0.734232 0.250011 0.185199 Re\n0.789302 0.630643 0.940994 Re\n0.138067 0.190949 0.825545 Re\n0.861933 0.809051 0.174455 Re\n0.265768 0.749989 0.814801 Re\n0.710698 0.130643 0.440994 Re\n0.638067 0.309051 0.674455 Re\n0.289302 0.869357 0.559006 Re\n0.166708 0.323258 0.568706 Re\n0.361933 0.690949 0.325545 Re\n0.210698 0.369357 0.059006 Re\n0.765768 0.750011 0.685199 Re\n0.333292 0.823258 0.068706 Re\n0.153220 0.215699 0.251963 C\n0.026238 0.270409 0.594338 C\n0.645499 0.821266 0.720204 C\n0.685980 0.652116 0.452011 C\n0.314020 0.347884 0.547989 C\n0.659354 0.266579 0.478345 C\n0.341008 0.388875 0.017431 C\n0.239113 0.790700 0.297733 C\n0.973762 0.729591 0.405662 C\n0.473762 0.770409 0.094338 C\n0.198919 0.091884 0.356980 C\n0.479155 0.573924 0.345629 C\n0.854501 0.321266 0.220204 C\n0.592297 0.185606 0.629488 C\n0.180142 0.801964 0.872938 C\n0.215440 0.757170 0.615385 C\n0.297634 0.872506 0.139401 C\n0.702366 0.127494 0.860599 C\n0.123863 0.491569 0.539436 C\n0.352738 0.006869 0.509862 C\n0.739113 0.709300 0.202267 C\n0.354501 0.178734 0.279796 C\n0.202366 0.372506 0.639401 C\n0.260887 0.290700 0.797733 C\n0.840646 0.766579 0.978345 C\n0.346780 0.715699 0.751963 C\n0.658992 0.611125 0.982569 C\n0.841008 0.111125 0.482569 C\n0.801081 0.908116 0.643020 C\n0.680142 0.698036 0.627062 C\n0.526238 0.229591 0.905662 C\n0.411294 0.869560 0.606152 C\n0.814020 0.152116 0.952011 C\n0.520845 0.426076 0.654371 C\n0.437508 0.760576 0.260102 C\n0.715440 0.742830 0.884615 C\n0.062492 0.260576 0.760102 C\n0.319858 0.301964 0.372938 C\n0.724172 0.398279 0.617142 C\n0.145499 0.678734 0.779796 C\n0.142160 0.252019 0.501204 C\n0.088706 0.369560 0.106152 C\n0.357840 0.752019 0.001204 C\n0.647262 0.993131 0.490138 C\n0.907703 0.685606 0.129488 C\n0.301081 0.591884 0.856980 C\n0.159354 0.233421 0.021655 C\n0.846780 0.784301 0.748037 C\n0.852738 0.493131 0.990138 C\n0.876137 0.508431 0.460564 C\n0.407703 0.814394 0.370512 C\n0.760887 0.209300 0.702267 C\n0.698919 0.408116 0.143020 C\n0.115582 0.347059 0.339380 C\n0.185980 0.847884 0.047989 C\n0.653220 0.284301 0.248037 C\n0.562492 0.239424 0.739898 C\n0.784560 0.242830 0.384615 C\n0.092297 0.314394 0.870512 C\n0.857840 0.747981 0.498796 C\n0.275828 0.601721 0.382858 C\n0.284560 0.257170 0.115385 C\n0.020845 0.073924 0.845629 C\n0.376137 0.991569 0.039436 C\n0.642160 0.247981 0.998796 C\n0.588706 0.130440 0.393848 C\n0.979155 0.926076 0.154371 C\n0.158992 0.888875 0.517431 C\n0.819858 0.198036 0.127062 C\n0.623863 0.008431 0.960564 C\n0.937508 0.739424 0.239898 C\n0.147262 0.506869 0.009862 C\n0.615582 0.152941 0.160620 C\n0.224172 0.101721 0.882858 C\n0.340646 0.733421 0.521655 C\n0.775828 0.898279 0.117142 C\n0.384418 0.847059 0.839380 C\n0.884418 0.652941 0.660620 C\n0.797634 0.627494 0.360599 C\n0.911294 0.630440 0.893848 C\n0.085234 0.984934 0.684519 Cl\n0.338670 0.087637 0.694173 Cl\n0.661330 0.912363 0.305827 Cl\n0.838670 0.412363 0.805827 Cl\n0.914766 0.015066 0.315481 Cl\n0.414766 0.484934 0.184519 Cl\n0.161330 0.587637 0.194173 Cl\n0.585234 0.515066 0.815481 Cl\n0.388371 0.088211 0.481618 O\n0.170001 0.850572 0.281170 O\n0.433704 0.884672 0.398965 O\n0.670001 0.649428 0.218830 O\n0.944720 0.242143 0.609013 O\n0.775036 0.596317 0.320529 O\n0.111629 0.588211 0.981618 O\n0.868648 0.165869 0.093244 O\n0.049063 0.405300 0.354196 O\n0.327934 0.194459 0.148291 O\n0.106045 0.194313 0.215849 O\n0.725193 0.952050 0.084605 O\n0.172066 0.694459 0.648291 O\n0.919404 0.366532 0.242298 O\n0.370273 0.652511 0.499530 O\n0.453257 0.494114 0.642796 O\n0.950937 0.594700 0.645804 O\n0.520853 0.199212 0.778206 O\n0.979147 0.699212 0.278206 O\n0.829999 0.149428 0.718830 O\n0.416600 0.400304 0.993657 O\n0.479147 0.800788 0.221794 O\n0.055280 0.757857 0.390987 O\n0.580596 0.866532 0.742298 O\n0.083400 0.900304 0.493657 O\n0.100753 0.860333 0.035913 O\n0.827934 0.305541 0.351709 O\n0.275036 0.903683 0.179471 O\n0.933704 0.615328 0.101035 O\n0.606045 0.305687 0.284151 O\n0.679218 0.501741 0.117176 O\n0.224964 0.403683 0.679471 O\n0.893955 0.805687 0.784151 O\n0.129386 0.210938 0.461945 O\n0.274807 0.047950 0.915395 O\n0.900935 0.408110 0.478517 O\n0.444720 0.257857 0.890987 O\n0.546743 0.505886 0.357204 O\n0.672066 0.805541 0.851709 O\n0.631352 0.665869 0.593244 O\n0.481596 0.870456 0.633492 O\n0.020853 0.300788 0.721794 O\n0.870614 0.789062 0.538055 O\n0.129727 0.152511 0.999530 O\n0.774807 0.452050 0.584605 O\n0.179218 0.998259 0.382824 O\n0.899247 0.139667 0.964087 O\n0.450937 0.905300 0.854196 O\n0.888371 0.411789 0.018382 O\n0.583400 0.599696 0.006343 O\n0.370614 0.710938 0.961945 O\n0.368648 0.334131 0.406756 O\n0.419404 0.133468 0.257702 O\n0.600753 0.639667 0.464087 O\n0.629727 0.347489 0.500470 O\n0.393955 0.694313 0.715849 O\n0.080596 0.633468 0.757702 O\n0.099065 0.591890 0.521483 O\n0.870273 0.847489 0.000470 O\n0.329999 0.350572 0.781170 O\n0.953257 0.005886 0.857204 O\n0.399247 0.360333 0.535913 O\n0.400935 0.091890 0.021483 O\n0.566296 0.115328 0.601035 O\n0.131352 0.834131 0.906756 O\n0.916600 0.099696 0.506343 O\n0.225193 0.547950 0.415395 O\n0.518404 0.129544 0.366508 O\n0.981596 0.629544 0.866508 O\n0.555280 0.742143 0.109013 O\n0.018404 0.370456 0.133492 O\n0.549063 0.094700 0.145804 O\n0.066296 0.384672 0.898965 O\n0.320782 0.498259 0.882824 O\n0.599065 0.908110 0.978517 O\n0.611629 0.911789 0.518382 O\n0.820782 0.001741 0.617176 O\n0.046743 0.994114 0.142796 O\n0.724964 0.096317 0.820529 O\n0.629386 0.289062 0.038055 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-O-Re",
"density": 2.9942263065280135,
"density_atomic": 0.05390722496337891,
"volume": 3561.6747129987198,
"volume_molar": 11.171305449484839,
"formula_full": "In8 Re16 C80 Cl8 O80",
"formula_reduced": "InRe2C10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1569.7729440100002,
"energy_per_atom": -8.175900750052085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1509.90094401,
"band_gap": 3.4859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 14
},
{
"id": "mp-24046",
"created_at": "2022-09-04T14:41:54.820577Z",
"structure_string": "Na4 Al4 H96 S8 O80\n1.0\n12.279660 0.000000 0.000000\n0.000000 12.279660 0.000000\n0.000000 0.000000 12.279660\nNa Al H S O\n4 4 96 8 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.090429 0.343041 0.388221 H\n0.590429 0.156959 0.611779 H\n0.909571 0.843041 0.111779 H\n0.156959 0.611779 0.590429 H\n0.111779 0.909571 0.843041 H\n0.611779 0.590429 0.156959 H\n0.343041 0.388221 0.090429 H\n0.388221 0.090429 0.343041 H\n0.843041 0.111779 0.909571 H\n0.656959 0.888221 0.409571 H\n0.888221 0.409571 0.656959 H\n0.409571 0.656959 0.888221 H\n0.909571 0.656959 0.611779 H\n0.409571 0.843041 0.388221 H\n0.090429 0.156959 0.888221 H\n0.843041 0.388221 0.409571 H\n0.888221 0.090429 0.156959 H\n0.388221 0.409571 0.843041 H\n0.656959 0.611779 0.909571 H\n0.611779 0.909571 0.656959 H\n0.156959 0.888221 0.090429 H\n0.343041 0.111779 0.590429 H\n0.111779 0.590429 0.343041 H\n0.590429 0.343041 0.111779 H\n0.051364 0.207118 0.006994 H\n0.551364 0.292882 0.993006 H\n0.948636 0.707118 0.493006 H\n0.292882 0.993006 0.551364 H\n0.493006 0.948636 0.707118 H\n0.993006 0.551364 0.292882 H\n0.207118 0.006994 0.051364 H\n0.006994 0.051364 0.207118 H\n0.707118 0.493006 0.948636 H\n0.792882 0.506994 0.448636 H\n0.506994 0.448636 0.792882 H\n0.448636 0.792882 0.506994 H\n0.948636 0.792882 0.993006 H\n0.448636 0.707118 0.006994 H\n0.051364 0.292882 0.506994 H\n0.707118 0.006994 0.448636 H\n0.506994 0.051364 0.292882 H\n0.006994 0.448636 0.707118 H\n0.792882 0.993006 0.948636 H\n0.993006 0.948636 0.792882 H\n0.292882 0.506994 0.051364 H\n0.207118 0.493006 0.551364 H\n0.493006 0.551364 0.207118 H\n0.588355 0.313885 0.357497 H\n0.965124 0.308257 0.112932 H\n0.465124 0.191743 0.887068 H\n0.034876 0.808257 0.387068 H\n0.191743 0.887068 0.465124 H\n0.387068 0.034876 0.808257 H\n0.887068 0.465124 0.191743 H\n0.308257 0.112932 0.965124 H\n0.112932 0.965124 0.308257 H\n0.808257 0.387068 0.034876 H\n0.691743 0.612932 0.534876 H\n0.612932 0.534876 0.691743 H\n0.534876 0.691743 0.612932 H\n0.034876 0.691743 0.887068 H\n0.534876 0.808257 0.112932 H\n0.965124 0.191743 0.612932 H\n0.808257 0.112932 0.534876 H\n0.612932 0.965124 0.191743 H\n0.112932 0.534876 0.808257 H\n0.691743 0.887068 0.034876 H\n0.887068 0.034876 0.691743 H\n0.191743 0.612932 0.965124 H\n0.308257 0.387068 0.465124 H\n0.387068 0.465124 0.308257 H\n0.465124 0.308257 0.387068 H\n0.088355 0.313885 0.142503 H\n0.588355 0.186115 0.857497 H\n0.911645 0.813885 0.357497 H\n0.186115 0.857497 0.588355 H\n0.357497 0.911645 0.813885 H\n0.857497 0.588355 0.186115 H\n0.313885 0.142503 0.088355 H\n0.142503 0.088355 0.313885 H\n0.813885 0.357497 0.911645 H\n0.686115 0.642503 0.411645 H\n0.642503 0.411645 0.686115 H\n0.411645 0.686115 0.642503 H\n0.911645 0.686115 0.857497 H\n0.411645 0.813885 0.142503 H\n0.088355 0.186115 0.642503 H\n0.813885 0.142503 0.411645 H\n0.642503 0.088355 0.186115 H\n0.142503 0.411645 0.813885 H\n0.686115 0.857497 0.911645 H\n0.857497 0.911645 0.686115 H\n0.186115 0.642503 0.088355 H\n0.313885 0.357497 0.588355 H\n0.357497 0.588355 0.313885 H\n0.551364 0.207118 0.493006 H\n0.265789 0.265789 0.265789 S\n0.234211 0.734211 0.765789 S\n0.765789 0.234211 0.734211 S\n0.734211 0.765789 0.234211 S\n0.734211 0.734211 0.734211 S\n0.765789 0.265789 0.234211 S\n0.234211 0.765789 0.265789 S\n0.265789 0.234211 0.765789 S\n0.638895 0.960129 0.443076 O\n0.138895 0.539871 0.556924 O\n0.361105 0.460129 0.056924 O\n0.539871 0.556924 0.138895 O\n0.056924 0.361105 0.460129 O\n0.556924 0.138895 0.539871 O\n0.960129 0.443076 0.638895 O\n0.443076 0.638895 0.960129 O\n0.460129 0.056924 0.361105 O\n0.039871 0.943076 0.861105 O\n0.943076 0.861105 0.039871 O\n0.861105 0.039871 0.943076 O\n0.361105 0.039871 0.556924 O\n0.861105 0.460129 0.443076 O\n0.638895 0.539871 0.943076 O\n0.460129 0.443076 0.861105 O\n0.943076 0.638895 0.539871 O\n0.443076 0.861105 0.460129 O\n0.039871 0.556924 0.361105 O\n0.556924 0.361105 0.039871 O\n0.539871 0.943076 0.638895 O\n0.960129 0.056924 0.138895 O\n0.056924 0.138895 0.960129 O\n0.138895 0.960129 0.056924 O\n0.578771 0.038129 0.184744 O\n0.078771 0.461871 0.815256 O\n0.421229 0.538129 0.315256 O\n0.461871 0.815256 0.078771 O\n0.315256 0.421229 0.538129 O\n0.815256 0.078771 0.461871 O\n0.038129 0.184744 0.578771 O\n0.184744 0.578771 0.038129 O\n0.538129 0.315256 0.421229 O\n0.961871 0.684744 0.921229 O\n0.684744 0.921229 0.961871 O\n0.921229 0.961871 0.684744 O\n0.421229 0.961871 0.815256 O\n0.921229 0.538129 0.184744 O\n0.578771 0.461871 0.684744 O\n0.538129 0.184744 0.921229 O\n0.684744 0.578771 0.461871 O\n0.184744 0.921229 0.538129 O\n0.961871 0.815256 0.421229 O\n0.815256 0.421229 0.961871 O\n0.461871 0.684744 0.578771 O\n0.038129 0.315256 0.078771 O\n0.315256 0.078771 0.038129 O\n0.078771 0.038129 0.315256 O\n0.807772 0.269278 0.348004 O\n0.307772 0.230722 0.651996 O\n0.192228 0.769278 0.151996 O\n0.230722 0.651996 0.307772 O\n0.151996 0.192228 0.769278 O\n0.651996 0.307772 0.230722 O\n0.269278 0.348004 0.807772 O\n0.348004 0.807772 0.269278 O\n0.769278 0.151996 0.192228 O\n0.730722 0.848004 0.692228 O\n0.848004 0.692228 0.730722 O\n0.692228 0.730722 0.848004 O\n0.192228 0.730722 0.651996 O\n0.692228 0.769278 0.348004 O\n0.807772 0.230722 0.848004 O\n0.769278 0.348004 0.692228 O\n0.848004 0.807772 0.230722 O\n0.348004 0.692228 0.769278 O\n0.730722 0.651996 0.192228 O\n0.651996 0.192228 0.730722 O\n0.230722 0.848004 0.807772 O\n0.269278 0.151996 0.307772 O\n0.151996 0.307772 0.269278 O\n0.307772 0.269278 0.151996 O\n0.336514 0.336514 0.336514 O\n0.163486 0.836514 0.336514 O\n0.836514 0.336514 0.163486 O\n0.663486 0.663486 0.663486 O\n0.663486 0.836514 0.163486 O\n0.836514 0.163486 0.663486 O\n0.163486 0.663486 0.836514 O\n0.336514 0.163486 0.836514 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Na-O-S",
"density": 1.6439206142515441,
"density_atomic": 0.10369127200640926,
"volume": 1851.6505418906645,
"volume_molar": 5.807760521664511,
"formula_full": "Na4 Al4 H96 S8 O80",
"formula_reduced": "NaAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1071.45908027,
"energy_per_atom": -5.580516043072916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.49908027,
"band_gap": 5.3109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.228000Z",
"spacegroup": 205
},
{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 0.281449 0.121354 H\n0.378646 0.830884 0.781449 H\n0.878646 0.669116 0.218551 H\n0.621354 0.330884 0.718551 H\n0.121354 0.169116 0.281449 H\n0.218629 0.501629 0.193231 H\n0.781371 0.001629 0.306769 H\n0.281371 0.498371 0.693231 H\n0.718629 0.998371 0.806769 H\n0.193231 0.218629 0.501629 H\n0.306769 0.781371 0.001629 H\n0.693231 0.281371 0.498371 H\n0.806769 0.718629 0.998371 H\n0.501629 0.193231 0.218629 H\n0.001629 0.306769 0.781371 H\n0.498371 0.693231 0.281371 H\n0.998371 0.806769 0.718629 H\n0.781371 0.498371 0.806769 H\n0.218629 0.998371 0.693231 H\n0.718629 0.501629 0.306769 H\n0.281371 0.001629 0.193231 H\n0.806769 0.781371 0.498371 H\n0.693231 0.218629 0.998371 H\n0.306769 0.718629 0.501629 H\n0.193231 0.281371 0.001629 H\n0.498371 0.806769 0.781371 H\n0.998371 0.693231 0.218629 H\n0.501629 0.306769 0.718629 H\n0.001629 0.193231 0.281371 H\n0.581552 0.691728 0.034349 H\n0.418448 0.191728 0.465651 H\n0.918448 0.308272 0.534349 H\n0.081552 0.808272 0.965651 H\n0.034349 0.581552 0.691728 H\n0.465651 0.418448 0.191728 H\n0.534349 0.918448 0.308272 H\n0.965651 0.081552 0.808272 H\n0.691728 0.034349 0.581552 H\n0.191728 0.465651 0.418448 H\n0.308272 0.534349 0.918448 H\n0.808272 0.965651 0.081552 H\n0.418448 0.308272 0.965651 H\n0.581552 0.808272 0.534349 H\n0.081552 0.691728 0.465651 H\n0.918448 0.191728 0.034349 H\n0.965651 0.418448 0.308272 H\n0.534349 0.581552 0.808272 H\n0.465651 0.081552 0.691728 H\n0.034349 0.918448 0.191728 H\n0.308272 0.965651 0.418448 H\n0.808272 0.534349 0.581552 H\n0.691728 0.465651 0.081552 H\n0.191728 0.034349 0.918448 H\n0.454692 0.708073 0.030718 H\n0.545308 0.208073 0.469282 H\n0.045308 0.291927 0.530718 H\n0.954692 0.791927 0.969282 H\n0.030718 0.454692 0.708073 H\n0.469282 0.545308 0.208073 H\n0.530718 0.045308 0.291927 H\n0.969282 0.954692 0.791927 H\n0.708073 0.030718 0.454692 H\n0.208073 0.469282 0.545308 H\n0.291927 0.530718 0.045308 H\n0.791927 0.969282 0.954692 H\n0.545308 0.291927 0.969282 H\n0.454692 0.791927 0.530718 H\n0.954692 0.708073 0.469282 H\n0.045308 0.208073 0.030718 H\n0.969282 0.545308 0.291927 H\n0.530718 0.454692 0.791927 H\n0.469282 0.954692 0.708073 H\n0.030718 0.045308 0.208073 H\n0.291927 0.969282 0.545308 H\n0.791927 0.530718 0.454692 H\n0.708073 0.469282 0.954692 H\n0.208073 0.030718 0.045308 H\n0.188739 0.811261 0.311261 Se\n0.811261 0.311261 0.188739 Se\n0.311261 0.188739 0.811261 Se\n0.688739 0.688739 0.688739 Se\n0.811261 0.188739 0.688739 Se\n0.188739 0.688739 0.811261 Se\n0.688739 0.811261 0.188739 Se\n0.311261 0.311261 0.311261 Se\n0.264952 0.735048 0.235048 O\n0.735048 0.235048 0.264952 O\n0.235048 0.264952 0.735048 O\n0.764952 0.764952 0.764952 O\n0.735048 0.264952 0.764952 O\n0.264952 0.764952 0.735048 O\n0.764952 0.735048 0.264952 O\n0.235048 0.235048 0.235048 O\n0.066823 0.813181 0.262961 O\n0.933177 0.313181 0.237039 O\n0.433177 0.186819 0.762961 O\n0.566823 0.686819 0.737039 O\n0.262961 0.066823 0.813181 O\n0.237039 0.933177 0.313181 O\n0.762961 0.433177 0.186819 O\n0.737039 0.566823 0.686819 O\n0.813181 0.262961 0.066823 O\n0.313181 0.237039 0.933177 O\n0.186819 0.762961 0.433177 O\n0.686819 0.737039 0.566823 O\n0.933177 0.186819 0.737039 O\n0.066823 0.686819 0.762961 O\n0.566823 0.813181 0.237039 O\n0.433177 0.313181 0.262961 O\n0.737039 0.933177 0.186819 O\n0.762961 0.066823 0.686819 O\n0.237039 0.566823 0.813181 O\n0.262961 0.433177 0.313181 O\n0.186819 0.737039 0.933177 O\n0.686819 0.762961 0.066823 O\n0.813181 0.237039 0.566823 O\n0.313181 0.262961 0.433177 O\n0.207581 0.552214 0.135526 O\n0.792419 0.052214 0.364474 O\n0.292419 0.447786 0.635526 O\n0.707581 0.947786 0.864474 O\n0.135526 0.207581 0.552214 O\n0.364474 0.792419 0.052214 O\n0.635526 0.292419 0.447786 O\n0.864474 0.707581 0.947786 O\n0.552214 0.135526 0.207581 O\n0.052214 0.364474 0.792419 O\n0.447786 0.635526 0.292419 O\n0.947786 0.864474 0.707581 O\n0.792419 0.447786 0.864474 O\n0.207581 0.947786 0.635526 O\n0.707581 0.552214 0.364474 O\n0.292419 0.052214 0.135526 O\n0.864474 0.792419 0.447786 O\n0.635526 0.207581 0.947786 O\n0.364474 0.707581 0.552214 O\n0.135526 0.292419 0.052214 O\n0.447786 0.864474 0.792419 O\n0.947786 0.635526 0.207581 O\n0.552214 0.364474 0.707581 O\n0.052214 0.135526 0.292419 O\n0.514215 0.657931 0.012390 O\n0.485785 0.157931 0.487610 O\n0.985785 0.342069 0.512390 O\n0.014215 0.842069 0.987610 O\n0.012390 0.514215 0.657931 O\n0.487610 0.485785 0.157931 O\n0.512390 0.985785 0.342069 O\n0.987610 0.014215 0.842069 O\n0.657931 0.012390 0.514215 O\n0.157931 0.487610 0.485785 O\n0.342069 0.512390 0.985785 O\n0.842069 0.987610 0.014215 O\n0.485785 0.342069 0.987610 O\n0.514215 0.842069 0.512390 O\n0.014215 0.657931 0.487610 O\n0.985785 0.157931 0.012390 O\n0.987610 0.485785 0.342069 O\n0.512390 0.514215 0.842069 O\n0.487610 0.014215 0.657931 O\n0.012390 0.985785 0.157931 O\n0.342069 0.987610 0.485785 O\n0.842069 0.512390 0.514215 O\n0.657931 0.487610 0.014215 O\n0.157931 0.012390 0.985785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Cs-Fe-H-O-Se",
"density": 2.2001358385769088,
"density_atomic": 0.09205735542708064,
"volume": 2085.656264067728,
"volume_molar": 6.541726874578952,
"formula_full": "Cs4 Fe4 H96 Se8 O80",
"formula_reduced": "CsFeH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.85065007,
"energy_per_atom": -5.42109713578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.86665007,
"band_gap": 2.9045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.101000Z",
"spacegroup": 205
},
{
"id": "mp-24523",
"created_at": "2022-09-04T14:44:17.809074Z",
"structure_string": "Cs4 Al4 H96 Se8 O80\n1.0\n12.678505 0.000000 0.000000\n0.000000 12.678505 0.000000\n0.000000 0.000000 12.678505\nCs Al H Se O\n4 4 96 8 80\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.700128 0.024635 0.450971 H\n0.200128 0.475365 0.549029 H\n0.299872 0.524635 0.049029 H\n0.475365 0.549029 0.200128 H\n0.049029 0.299872 0.524635 H\n0.549029 0.200128 0.475365 H\n0.024635 0.450971 0.700128 H\n0.450971 0.700128 0.024635 H\n0.524635 0.049029 0.299872 H\n0.975365 0.950971 0.799872 H\n0.950971 0.799872 0.975365 H\n0.799872 0.975365 0.950971 H\n0.299872 0.975365 0.549029 H\n0.799872 0.524635 0.450971 H\n0.700128 0.475365 0.950971 H\n0.524635 0.450971 0.799872 H\n0.950971 0.700128 0.475365 H\n0.450971 0.799872 0.524635 H\n0.975365 0.549029 0.299872 H\n0.549029 0.299872 0.975365 H\n0.475365 0.950971 0.700128 H\n0.024635 0.049029 0.200128 H\n0.049029 0.200128 0.024635 H\n0.200128 0.024635 0.049029 H\n0.685310 0.034397 0.579149 H\n0.185310 0.465603 0.420851 H\n0.314690 0.534397 0.920851 H\n0.465603 0.420851 0.185310 H\n0.920851 0.314690 0.534397 H\n0.420851 0.185310 0.465603 H\n0.034397 0.579149 0.685310 H\n0.579149 0.685310 0.034397 H\n0.534397 0.920851 0.314690 H\n0.965603 0.079149 0.814690 H\n0.079149 0.814690 0.965603 H\n0.814690 0.965603 0.079149 H\n0.314690 0.965603 0.420851 H\n0.814690 0.534397 0.579149 H\n0.685310 0.465603 0.079149 H\n0.534397 0.579149 0.814690 H\n0.079149 0.685310 0.465603 H\n0.579149 0.814690 0.534397 H\n0.965603 0.420851 0.314690 H\n0.420851 0.314690 0.965603 H\n0.465603 0.079149 0.685310 H\n0.034397 0.920851 0.185310 H\n0.920851 0.185310 0.034397 H\n0.616171 0.167194 0.222140 H\n0.497232 0.198731 0.226185 H\n0.997232 0.301269 0.773815 H\n0.502768 0.698731 0.273815 H\n0.301269 0.773815 0.997232 H\n0.273815 0.502768 0.698731 H\n0.773815 0.997232 0.301269 H\n0.198731 0.226185 0.497232 H\n0.226185 0.497232 0.198731 H\n0.698731 0.273815 0.502768 H\n0.801269 0.726185 0.002768 H\n0.726185 0.002768 0.801269 H\n0.002768 0.801269 0.726185 H\n0.502768 0.801269 0.773815 H\n0.002768 0.698731 0.226185 H\n0.497232 0.301269 0.726185 H\n0.698731 0.226185 0.002768 H\n0.726185 0.497232 0.301269 H\n0.226185 0.002768 0.698731 H\n0.801269 0.773815 0.502768 H\n0.773815 0.502768 0.801269 H\n0.301269 0.726185 0.497232 H\n0.198731 0.273815 0.997232 H\n0.273815 0.997232 0.198731 H\n0.997232 0.198731 0.273815 H\n0.116171 0.167194 0.277860 H\n0.277860 0.116171 0.167194 H\n0.167194 0.277860 0.116171 H\n0.332806 0.722140 0.616171 H\n0.777860 0.383829 0.832806 H\n0.832806 0.777860 0.383829 H\n0.222140 0.883829 0.667194 H\n0.722140 0.616171 0.332806 H\n0.667194 0.222140 0.883829 H\n0.616171 0.332806 0.722140 H\n0.883829 0.667194 0.222140 H\n0.383829 0.832806 0.777860 H\n0.883829 0.832806 0.722140 H\n0.722140 0.883829 0.832806 H\n0.832806 0.722140 0.883829 H\n0.667194 0.277860 0.383829 H\n0.222140 0.616171 0.167194 H\n0.167194 0.222140 0.616171 H\n0.777860 0.116171 0.332806 H\n0.277860 0.383829 0.667194 H\n0.332806 0.777860 0.116171 H\n0.383829 0.667194 0.277860 H\n0.116171 0.332806 0.777860 H\n0.185310 0.034397 0.920851 H\n0.309276 0.190724 0.809276 Se\n0.809276 0.190724 0.690724 Se\n0.190724 0.690724 0.809276 Se\n0.309276 0.309276 0.309276 Se\n0.690724 0.809276 0.190724 Se\n0.690724 0.690724 0.690724 Se\n0.190724 0.809276 0.309276 Se\n0.809276 0.309276 0.190724 Se\n0.544441 0.137269 0.213447 O\n0.044441 0.362731 0.786553 O\n0.455559 0.637269 0.286553 O\n0.362731 0.786553 0.044441 O\n0.286553 0.455559 0.637269 O\n0.786553 0.044441 0.362731 O\n0.137269 0.213447 0.544441 O\n0.213447 0.544441 0.137269 O\n0.637269 0.286553 0.455559 O\n0.862731 0.713447 0.955559 O\n0.713447 0.955559 0.862731 O\n0.955559 0.862731 0.713447 O\n0.455559 0.862731 0.786553 O\n0.955559 0.637269 0.213447 O\n0.544441 0.362731 0.713447 O\n0.637269 0.213447 0.955559 O\n0.713447 0.544441 0.362731 O\n0.213447 0.955559 0.637269 O\n0.862731 0.786553 0.455559 O\n0.786553 0.455559 0.862731 O\n0.362731 0.713447 0.544441 O\n0.137269 0.286553 0.044441 O\n0.286553 0.044441 0.137269 O\n0.044441 0.137269 0.286553 O\n0.149339 0.012519 0.987621 O\n0.987621 0.149339 0.012519 O\n0.012519 0.987621 0.149339 O\n0.487481 0.012379 0.649339 O\n0.487621 0.350661 0.987481 O\n0.987481 0.487621 0.350661 O\n0.512379 0.850661 0.512519 O\n0.012379 0.649339 0.487481 O\n0.512519 0.512379 0.850661 O\n0.649339 0.487481 0.012379 O\n0.850661 0.512519 0.512379 O\n0.350661 0.987481 0.487621 O\n0.850661 0.987481 0.012379 O\n0.012379 0.850661 0.987481 O\n0.987481 0.012379 0.850661 O\n0.512519 0.987621 0.350661 O\n0.512379 0.649339 0.012519 O\n0.012519 0.512379 0.649339 O\n0.487621 0.149339 0.487481 O\n0.987621 0.350661 0.512519 O\n0.487481 0.487621 0.149339 O\n0.350661 0.512519 0.987621 O\n0.149339 0.487481 0.487621 O\n0.649339 0.012519 0.512379 O\n0.815390 0.258421 0.068931 O\n0.315390 0.241579 0.931069 O\n0.184610 0.758421 0.431069 O\n0.241579 0.931069 0.315390 O\n0.431069 0.184610 0.758421 O\n0.931069 0.315390 0.241579 O\n0.258421 0.068931 0.815390 O\n0.068931 0.815390 0.258421 O\n0.758421 0.431069 0.184610 O\n0.741579 0.568931 0.684610 O\n0.568931 0.684610 0.741579 O\n0.684610 0.741579 0.568931 O\n0.184610 0.741579 0.931069 O\n0.684610 0.758421 0.068931 O\n0.815390 0.241579 0.568931 O\n0.758421 0.068931 0.684610 O\n0.568931 0.815390 0.241579 O\n0.068931 0.684610 0.758421 O\n0.741579 0.931069 0.184610 O\n0.931069 0.184610 0.741579 O\n0.241579 0.568931 0.815390 O\n0.258421 0.431069 0.315390 O\n0.431069 0.315390 0.258421 O\n0.315390 0.258421 0.431069 O\n0.232528 0.232528 0.232528 O\n0.267472 0.732528 0.232528 O\n0.732528 0.232528 0.267472 O\n0.767472 0.767472 0.767472 O\n0.767472 0.732528 0.267472 O\n0.732528 0.267472 0.767472 O\n0.267472 0.767472 0.732528 O\n0.232528 0.267472 0.732528 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Al",
"H",
"Se",
"O"
],
"chemical_system": "Al-Cs-H-O-Se",
"density": 2.1575131927692563,
"density_atomic": 0.09421001869124168,
"volume": 2037.9998079530096,
"volume_molar": 6.392250891846871,
"formula_full": "Cs4 Al4 H96 Se8 O80",
"formula_reduced": "CsAlH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.98240861,
"energy_per_atom": -5.421783378177083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.02240861,
"band_gap": 4.2024,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.116000Z",
"spacegroup": 205
},
{
"id": "mp-24020",
"created_at": "2022-09-04T14:42:42.125227Z",
"structure_string": "K4 V4 H96 S8 O80\n1.0\n12.382826 0.000000 0.000000\n0.000000 12.382826 0.000000\n0.000000 0.000000 12.382826\nK V H S O\n4 4 96 8 80\ndirect\n0.500000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n-0.000000 -0.000000 -0.000000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 -0.000000 V\n-0.000000 0.500000 0.500000 V\n0.707246 0.065225 0.526411 H\n0.207246 0.434775 0.473589 H\n0.292754 0.565225 0.973589 H\n0.434775 0.473589 0.207246 H\n0.973589 0.292754 0.565225 H\n0.473589 0.207246 0.434775 H\n0.065225 0.526411 0.707246 H\n0.526411 0.707246 0.065225 H\n0.565225 0.973589 0.292754 H\n0.934775 0.026411 0.792754 H\n0.026411 0.792754 0.934775 H\n0.792754 0.934775 0.026411 H\n0.292754 0.934775 0.473589 H\n0.792754 0.565225 0.526411 H\n0.707246 0.434775 0.026411 H\n0.565225 0.526411 0.792754 H\n0.026411 0.707246 0.434775 H\n0.526411 0.792754 0.565225 H\n0.934775 0.473589 0.292754 H\n0.473589 0.292754 0.934775 H\n0.434775 0.026411 0.707246 H\n0.065225 0.973589 0.207246 H\n0.973589 0.207246 0.065225 H\n0.207246 0.065225 0.973589 H\n0.713969 0.940623 0.478714 H\n0.213969 0.559377 0.521286 H\n0.286031 0.440623 0.021286 H\n0.559377 0.521286 0.213969 H\n0.021286 0.286031 0.440623 H\n0.521286 0.213969 0.559377 H\n0.940623 0.478714 0.713969 H\n0.478714 0.713969 0.940623 H\n0.440623 0.021286 0.286031 H\n0.059377 0.978714 0.786031 H\n0.978714 0.786031 0.059377 H\n0.786031 0.059377 0.978714 H\n0.286031 0.059377 0.521286 H\n0.786031 0.440623 0.478714 H\n0.713969 0.559377 0.978714 H\n0.440623 0.478714 0.786031 H\n0.978714 0.713969 0.559377 H\n0.478714 0.786031 0.440623 H\n0.059377 0.521286 0.286031 H\n0.521286 0.286031 0.059377 H\n0.559377 0.978714 0.713969 H\n0.940623 0.021286 0.213969 H\n0.021286 0.213969 0.940623 H\n0.506452 0.222284 0.213479 H\n0.626301 0.213580 0.175931 H\n0.126301 0.286420 0.824069 H\n0.373699 0.713580 0.324069 H\n0.286420 0.824069 0.126301 H\n0.324069 0.373699 0.713580 H\n0.824069 0.126301 0.286420 H\n0.213580 0.175931 0.626301 H\n0.175931 0.626301 0.213580 H\n0.713580 0.324069 0.373699 H\n0.786420 0.675931 0.873699 H\n0.675931 0.873699 0.786420 H\n0.873699 0.786420 0.675931 H\n0.373699 0.786420 0.824069 H\n0.873699 0.713580 0.175931 H\n0.626301 0.286420 0.675931 H\n0.713580 0.175931 0.873699 H\n0.675931 0.626301 0.286420 H\n0.175931 0.873699 0.713580 H\n0.786420 0.824069 0.373699 H\n0.824069 0.373699 0.786420 H\n0.286420 0.675931 0.626301 H\n0.213580 0.324069 0.126301 H\n0.324069 0.126301 0.213580 H\n0.126301 0.213580 0.324069 H\n0.006452 0.222284 0.286521 H\n0.286521 0.006452 0.222284 H\n0.222284 0.286521 0.006452 H\n0.277716 0.713479 0.506452 H\n0.786521 0.493548 0.777716 H\n0.777716 0.786521 0.493548 H\n0.213479 0.993548 0.722284 H\n0.713479 0.506452 0.277716 H\n0.722284 0.213479 0.993548 H\n0.506452 0.277716 0.713479 H\n0.993548 0.722284 0.213479 H\n0.493548 0.777716 0.786521 H\n0.993548 0.777716 0.713479 H\n0.713479 0.993548 0.777716 H\n0.777716 0.713479 0.993548 H\n0.722284 0.286521 0.493548 H\n0.213479 0.506452 0.222284 H\n0.222284 0.213479 0.506452 H\n0.786521 0.006452 0.277716 H\n0.286521 0.493548 0.722284 H\n0.277716 0.786521 0.006452 H\n0.493548 0.722284 0.286521 H\n0.006452 0.277716 0.786521 H\n0.213969 0.940623 0.021286 H\n0.325201 0.174799 0.825201 S\n0.174799 0.825201 0.325201 S\n0.825201 0.325201 0.174799 S\n0.674799 0.674799 0.674799 S\n0.674799 0.825201 0.174799 S\n0.325201 0.325201 0.325201 S\n0.174799 0.674799 0.825201 S\n0.825201 0.174799 0.674799 S\n0.551603 0.201208 0.150672 O\n0.051603 0.298792 0.849328 O\n0.448397 0.701208 0.349328 O\n0.298792 0.849328 0.051603 O\n0.349328 0.448397 0.701208 O\n0.849328 0.051603 0.298792 O\n0.201208 0.150672 0.551603 O\n0.150672 0.551603 0.201208 O\n0.701208 0.349328 0.448397 O\n0.798792 0.650672 0.948397 O\n0.650672 0.948397 0.798792 O\n0.948397 0.798792 0.650672 O\n0.448397 0.798792 0.849328 O\n0.948397 0.701208 0.150672 O\n0.551603 0.298792 0.650672 O\n0.701208 0.150672 0.948397 O\n0.650672 0.551603 0.298792 O\n0.150672 0.948397 0.701208 O\n0.798792 0.849328 0.448397 O\n0.849328 0.448397 0.798792 O\n0.298792 0.650672 0.551603 O\n0.201208 0.349328 0.051603 O\n0.349328 0.051603 0.201208 O\n0.051603 0.201208 0.349328 O\n0.163857 0.001148 0.997259 O\n0.997259 0.163857 0.001148 O\n0.001148 0.997259 0.163857 O\n0.498852 0.002741 0.663857 O\n0.497259 0.336143 0.998852 O\n0.998852 0.497259 0.336143 O\n0.502741 0.836143 0.501148 O\n0.002741 0.663857 0.498852 O\n0.501148 0.502741 0.836143 O\n0.663857 0.498852 0.002741 O\n0.836143 0.501148 0.502741 O\n0.336143 0.998852 0.497259 O\n0.836143 0.998852 0.002741 O\n0.002741 0.836143 0.998852 O\n0.998852 0.002741 0.836143 O\n0.501148 0.997259 0.336143 O\n0.502741 0.663857 0.001148 O\n0.001148 0.502741 0.663857 O\n0.497259 0.163857 0.498852 O\n0.997259 0.336143 0.501148 O\n0.498852 0.497259 0.163857 O\n0.336143 0.501148 0.997259 O\n0.163857 0.498852 0.497259 O\n0.663857 0.001148 0.502741 O\n0.779728 0.329497 0.063113 O\n0.279728 0.170503 0.936887 O\n0.220272 0.829497 0.436887 O\n0.170503 0.936887 0.279728 O\n0.436887 0.220272 0.829497 O\n0.936887 0.279728 0.170503 O\n0.329497 0.063113 0.779728 O\n0.063113 0.779728 0.329497 O\n0.829497 0.436887 0.220272 O\n0.670503 0.563113 0.720272 O\n0.563113 0.720272 0.670503 O\n0.720272 0.670503 0.563113 O\n0.220272 0.670503 0.936887 O\n0.720272 0.829497 0.063113 O\n0.779728 0.170503 0.563113 O\n0.829497 0.063113 0.720272 O\n0.563113 0.779728 0.170503 O\n0.063113 0.720272 0.829497 O\n0.670503 0.936887 0.220272 O\n0.936887 0.220272 0.670503 O\n0.170503 0.563113 0.779728 O\n0.329497 0.436887 0.279728 O\n0.436887 0.279728 0.329497 O\n0.279728 0.329497 0.436887 O\n0.255240 0.255240 0.255240 O\n0.244760 0.755240 0.255240 O\n0.755240 0.255240 0.244760 O\n0.744760 0.744760 0.744760 O\n0.744760 0.755240 0.244760 O\n0.755240 0.244760 0.744760 O\n0.244760 0.744760 0.755240 O\n0.255240 0.244760 0.755240 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-V",
"density": 1.7433428746075352,
"density_atomic": 0.10112113080857144,
"volume": 1898.71294421606,
"volume_molar": 5.955373235887053,
"formula_full": "K4 V4 H96 S8 O80",
"formula_reduced": "KVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.39589813,
"energy_per_atom": -5.63747863609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.63589813,
"band_gap": 4.4453,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.674000Z",
"spacegroup": 205
},
{
"id": "mp-1195969",
"created_at": "2022-09-04T14:42:48.400442Z",
"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 H\n0.961930 0.847505 0.257392 H\n0.961930 0.347505 0.242608 H\n0.038070 0.152495 0.742608 H\n0.120706 0.606071 0.691251 H\n0.879294 0.893929 0.191251 H\n0.879294 0.393929 0.308749 H\n0.120706 0.106071 0.808749 H\n0.527785 0.651535 0.492267 H\n0.472215 0.848465 0.992267 H\n0.472215 0.348465 0.507733 H\n0.527785 0.151535 0.007733 H\n0.250035 0.742807 0.714375 H\n0.749965 0.757193 0.214375 H\n0.749965 0.257193 0.285625 H\n0.250035 0.242807 0.785625 H\n0.991331 0.541276 0.581553 H\n0.008669 0.958724 0.081553 H\n0.008669 0.458724 0.418447 H\n0.991331 0.041276 0.918447 H\n0.898288 0.566327 0.508751 H\n0.101712 0.933673 0.008751 H\n0.101712 0.433673 0.491249 H\n0.898288 0.066327 0.991249 H\n0.260594 0.769015 0.543117 H\n0.739406 0.730985 0.043117 H\n0.739406 0.230985 0.456883 H\n0.260594 0.269015 0.956883 H\n0.922111 0.804715 0.432732 H\n0.077889 0.695285 0.932732 H\n0.077889 0.195285 0.567268 H\n0.922111 0.304715 0.067268 H\n0.840363 0.803973 0.765769 H\n0.159637 0.696027 0.265769 H\n0.159637 0.196027 0.234231 H\n0.840363 0.303973 0.734231 H\n0.982827 0.857323 0.764211 H\n0.017173 0.642677 0.264211 H\n0.017173 0.142677 0.235789 H\n0.982827 0.357323 0.735789 H\n0.615763 0.697870 0.818285 H\n0.384237 0.802130 0.318285 H\n0.384237 0.302130 0.181715 H\n0.615763 0.197870 0.681715 H\n0.591023 0.936473 0.760777 H\n0.408977 0.563527 0.260777 H\n0.408977 0.063527 0.239223 H\n0.591023 0.436473 0.739223 H\n0.101634 0.910081 0.531289 H\n0.898366 0.589919 0.031289 H\n0.898366 0.089919 0.468711 H\n0.101634 0.410081 0.968711 H\n0.396862 0.599425 0.715305 H\n0.603138 0.900575 0.215305 H\n0.603138 0.400575 0.284695 H\n0.396862 0.099425 0.784695 H\n0.653264 0.719752 0.483476 H\n0.346736 0.780248 0.983476 H\n0.346736 0.280248 0.516524 H\n0.653264 0.219752 0.016524 H\n0.872223 0.083756 0.638326 I\n0.127777 0.416244 0.138326 I\n0.127777 0.916244 0.361674 I\n0.872223 0.583756 0.861674 I\n0.649442 0.938954 0.910606 I\n0.350558 0.561046 0.410606 I\n0.350558 0.061046 0.089394 I\n0.649442 0.438954 0.589394 I\n0.840249 0.060832 0.152863 I\n0.159751 0.439168 0.652863 I\n0.159751 0.939168 0.847137 I\n0.840249 0.560832 0.347137 I\n0.628021 0.420570 0.107196 I\n0.371979 0.079430 0.607196 I\n0.371979 0.579430 0.892804 I\n0.628021 0.920570 0.392804 I\n0.757772 0.664420 0.664775 O\n0.242228 0.835580 0.164775 O\n0.242228 0.335580 0.335225 O\n0.757772 0.164420 0.835225 O\n0.751284 0.848423 0.588157 O\n0.248716 0.651577 0.088157 O\n0.248716 0.151577 0.411843 O\n0.751284 0.348423 0.911843 O\n0.564711 0.919695 0.705400 O\n0.435289 0.580305 0.205400 O\n0.435289 0.080305 0.294600 O\n0.564711 0.419695 0.794600 O\n0.410733 0.849783 0.551409 O\n0.589267 0.650217 0.051409 O\n0.589267 0.150217 0.448591 O\n0.410733 0.349783 0.948591 O\n0.180315 0.726771 0.543784 O\n0.819685 0.773229 0.043784 O\n0.819685 0.273229 0.456216 O\n0.180315 0.226771 0.956216 O\n0.447606 0.618373 0.667129 O\n0.552394 0.881627 0.167129 O\n0.552394 0.381627 0.332871 O\n0.447606 0.118373 0.832871 O\n0.332196 0.783366 0.715835 O\n0.667804 0.716634 0.215835 O\n0.667804 0.216634 0.284165 O\n0.332196 0.283366 0.784165 O\n0.918833 0.819490 0.731324 O\n0.081167 0.680510 0.231324 O\n0.081167 0.180510 0.268676 O\n0.918833 0.319490 0.768676 O\n0.589394 0.693172 0.522848 O\n0.410606 0.806828 0.022848 O\n0.410606 0.306828 0.477152 O\n0.589394 0.193172 0.977152 O\n0.956112 0.591926 0.551947 O\n0.043888 0.908074 0.051947 O\n0.043888 0.408074 0.448053 O\n0.956112 0.091926 0.948053 O\n0.064742 0.894406 0.584467 O\n0.935258 0.605594 0.084467 O\n0.935258 0.105594 0.415533 O\n0.064742 0.394406 0.915533 O\n0.878613 0.754590 0.463045 O\n0.121387 0.745410 0.963045 O\n0.121387 0.245410 0.536955 O\n0.878613 0.254590 0.036955 O\n0.092828 0.665063 0.708333 O\n0.907172 0.834937 0.208333 O\n0.907172 0.334937 0.291667 O\n0.092828 0.165063 0.791667 O\n0.634716 0.754387 0.790003 O\n0.365284 0.745613 0.290003 O\n0.365284 0.245613 0.209997 O\n0.634716 0.254387 0.709997 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 2.2666014678743434,
"density_atomic": 0.07799995051973271,
"volume": 2461.540023046901,
"volume_molar": 7.720698179771917,
"formula_full": "Ca8 H112 I16 O56",
"formula_reduced": "CaH14I2O7",
"formula_anonymous": "AB2C7D14",
"energy": -955.90206592,
"energy_per_atom": -4.9786565933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -911.36606592,
"band_gap": 3.6638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.113000Z",
"spacegroup": 14
},
{
"id": "mp-1205478",
"created_at": "2022-09-04T14:43:13.914342Z",
"structure_string": "Sb16 Se80 F96\n1.0\n-0.027365 0.000000 -13.741546\n0.000000 -16.681615 0.000000\n-19.321396 0.000000 6.734984\nSb Se F\n16 80 96\ndirect\n0.504387 0.925842 0.130637 Sb\n0.995613 0.425842 0.869363 Sb\n0.495613 0.074158 0.869363 Sb\n0.004387 0.574158 0.130637 Sb\n0.457201 0.401221 0.857102 Sb\n0.042799 0.901221 0.142898 Sb\n0.542799 0.598779 0.142898 Sb\n0.957201 0.098779 0.857102 Sb\n0.402570 0.924722 0.633222 Sb\n0.097430 0.424722 0.366778 Sb\n0.597429 0.075278 0.366778 Sb\n0.902571 0.575278 0.633222 Sb\n0.336796 0.595938 0.638735 Sb\n0.163204 0.095938 0.361265 Sb\n0.663204 0.404062 0.361265 Sb\n0.836796 0.904062 0.638735 Sb\n0.462004 0.259334 0.484266 Se\n0.037996 0.759334 0.515734 Se\n0.537996 0.740666 0.515734 Se\n0.962004 0.240666 0.484266 Se\n0.436976 0.387920 0.535085 Se\n0.063024 0.887920 0.464915 Se\n0.563024 0.612080 0.464915 Se\n0.936976 0.112080 0.535085 Se\n0.602286 0.427634 0.596228 Se\n0.897714 0.927634 0.403772 Se\n0.397714 0.572366 0.403772 Se\n0.102286 0.072366 0.596228 Se\n0.614520 0.388084 0.711191 Se\n0.885480 0.888084 0.288809 Se\n0.385480 0.611916 0.288809 Se\n0.114520 0.111916 0.711191 Se\n0.735009 0.287190 0.735604 Se\n0.764991 0.787190 0.264396 Se\n0.264991 0.712810 0.264396 Se\n0.235009 0.212810 0.735604 Se\n0.634266 0.162398 0.709862 Se\n0.865734 0.662398 0.290138 Se\n0.365734 0.837602 0.290138 Se\n0.134266 0.337602 0.709862 Se\n0.454899 0.217302 0.660749 Se\n0.045101 0.717302 0.339251 Se\n0.545101 0.782698 0.339251 Se\n0.954899 0.282698 0.660749 Se\n0.401842 0.160824 0.554095 Se\n0.098158 0.660824 0.445905 Se\n0.598158 0.839176 0.445905 Se\n0.901842 0.339176 0.554095 Se\n0.648252 0.237014 0.543022 Se\n0.851748 0.737014 0.456978 Se\n0.351748 0.762986 0.456978 Se\n0.148252 0.262986 0.543022 Se\n0.649648 0.118576 0.599471 Se\n0.850352 0.618576 0.400529 Se\n0.350352 0.881424 0.400529 Se\n0.149648 0.381424 0.599471 Se\n0.277092 0.257924 0.979627 Se\n0.222908 0.757924 0.020373 Se\n0.722908 0.742076 0.020373 Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 Se\n0.901556 0.344372 0.047418 Se\n0.451425 0.205961 0.156465 Se\n0.048575 0.705961 0.843535 Se\n0.548575 0.794039 0.843535 Se\n0.951425 0.294039 0.156465 Se\n0.402456 0.983003 0.157734 F\n0.097544 0.483003 0.842266 F\n0.597544 0.016997 0.842266 F\n0.902456 0.516997 0.157734 F\n0.418681 0.933230 0.034879 F\n0.081319 0.433230 0.965121 F\n0.581319 0.066770 0.965121 F\n0.918681 0.566770 0.034879 F\n0.437160 0.826458 0.137152 F\n0.062840 0.326458 0.862848 F\n0.562840 0.173542 0.862848 F\n0.937160 0.673542 0.137152 F\n0.566779 0.027318 0.122728 F\n0.933221 0.527318 0.877272 F\n0.433221 0.972682 0.877272 F\n0.066779 0.472682 0.122728 F\n0.592035 0.912572 0.224449 F\n0.907965 0.412572 0.775551 F\n0.407965 0.087428 0.775551 F\n0.092035 0.587428 0.224449 F\n0.607272 0.873304 0.100463 F\n0.892728 0.373304 0.899537 F\n0.392728 0.126696 0.899537 F\n0.107272 0.626696 0.100463 F\n0.584271 0.348691 0.863344 F\n0.915729 0.848691 0.136656 F\n0.415729 0.651309 0.136656 F\n0.084271 0.151309 0.863344 F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 F\n0.215683 0.362704 0.418911 F\n0.715683 0.137296 0.418911 F\n0.784317 0.637296 0.581089 F\n0.370602 0.902856 0.716136 F\n0.129398 0.402856 0.283864 F\n0.629398 0.097144 0.283864 F\n0.870602 0.597144 0.716136 F\n0.433409 0.943005 0.549156 F\n0.066591 0.443005 0.450844 F\n0.566591 0.056995 0.450844 F\n0.933409 0.556995 0.549156 F\n0.388785 0.662012 0.719859 F\n0.111215 0.162012 0.280141 F\n0.611215 0.337988 0.280141 F\n0.888785 0.837988 0.719859 F\n0.282305 0.530373 0.557363 F\n0.217695 0.030373 0.442637 F\n0.717695 0.469627 0.442637 F\n0.782305 0.969627 0.557363 F\n0.417946 0.653521 0.592884 F\n0.082054 0.153521 0.407116 F\n0.582054 0.346479 0.407116 F\n0.917946 0.846479 0.592884 F\n0.226251 0.671324 0.600574 F\n0.273749 0.171324 0.399426 F\n0.773749 0.328676 0.399426 F\n0.726251 0.828676 0.600574 F\n0.254371 0.538307 0.682693 F\n0.245629 0.038307 0.317307 F\n0.745629 0.461693 0.317307 F\n0.754371 0.961693 0.682693 F\n0.448219 0.522003 0.674161 F\n0.051782 0.022003 0.325839 F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -834.67562436,
"energy_per_atom": -4.347268876875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.3236243599999,
"band_gap": 1.4677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-680178",
"created_at": "2022-09-04T14:39:28.020320Z",
"structure_string": "In80 Br112\n1.0\n13.431636 0.000000 0.000000\n0.000000 13.431636 0.000000\n0.000000 0.000000 38.233156\nIn Br\n80 112\ndirect\n0.995308 0.038926 0.669086 In\n0.832127 0.283665 0.442680 In\n0.256482 0.256482 0.000000 In\n0.970052 0.578668 0.193517 In\n0.495308 0.461074 0.080914 In\n0.532682 0.827479 0.690864 In\n0.739902 0.993784 0.248302 In\n0.827479 0.532682 0.309136 In\n0.290337 0.995161 0.917543 In\n0.917770 0.718431 0.306882 In\n0.032682 0.672521 0.059136 In\n0.260098 0.006216 0.748302 In\n0.454607 0.236830 0.825248 In\n0.672521 0.032682 0.940864 In\n0.236830 0.454607 0.174752 In\n0.736830 0.045393 0.575248 In\n0.332127 0.216335 0.307320 In\n0.045393 0.736830 0.424752 In\n0.764662 0.799351 0.075051 In\n0.029948 0.421332 0.693517 In\n0.709663 0.004839 0.417543 In\n0.506216 0.239902 0.498302 In\n0.760098 0.493784 0.001698 In\n0.995161 0.290337 0.082457 In\n0.082230 0.281569 0.806882 In\n0.783665 0.667873 0.192680 In\n0.967318 0.327479 0.559136 In\n0.578668 0.970052 0.806483 In\n0.667873 0.783665 0.807320 In\n0.421332 0.029948 0.306483 In\n0.961074 0.004692 0.830914 In\n0.493784 0.760098 0.998302 In\n0.235338 0.200649 0.575051 In\n0.283665 0.832127 0.557320 In\n0.172521 0.467318 0.809136 In\n0.954607 0.263170 0.924752 In\n0.993784 0.739902 0.751698 In\n0.461074 0.495308 0.919086 In\n0.529948 0.078668 0.056483 In\n0.504839 0.790337 0.167543 In\n0.243518 0.756482 0.250000 In\n0.467318 0.172521 0.190864 In\n0.990850 0.990850 0.000000 In\n0.239902 0.506216 0.501698 In\n0.538926 0.504692 0.419086 In\n0.078668 0.529948 0.943517 In\n0.763170 0.545393 0.674752 In\n0.756482 0.243518 0.750000 In\n0.495161 0.209663 0.667543 In\n0.004839 0.709663 0.582457 In\n0.509150 0.490850 0.250000 In\n0.216335 0.332127 0.692680 In\n0.004692 0.961074 0.169086 In\n0.009150 0.009150 0.500000 In\n0.200649 0.235338 0.424949 In\n0.790337 0.504839 0.832457 In\n0.490850 0.509150 0.750000 In\n0.264662 0.700649 0.674949 In\n0.263170 0.954607 0.075248 In\n0.209663 0.495161 0.332457 In\n0.582230 0.218431 0.943118 In\n0.718431 0.917770 0.693118 In\n0.299351 0.735338 0.825051 In\n0.921332 0.470052 0.443517 In\n0.781569 0.417770 0.556882 In\n0.799351 0.764662 0.924949 In\n0.167873 0.716335 0.942680 In\n0.218431 0.582230 0.056882 In\n0.545393 0.763170 0.325248 In\n0.700649 0.264662 0.325051 In\n0.281569 0.082230 0.193118 In\n0.735338 0.299351 0.174949 In\n0.743518 0.743518 0.500000 In\n0.006216 0.260098 0.251698 In\n0.470052 0.921332 0.556483 In\n0.038926 0.995308 0.330914 In\n0.327479 0.967318 0.440864 In\n0.504692 0.538926 0.580914 In\n0.417770 0.781569 0.443118 In\n0.716335 0.167873 0.057320 In\n0.352873 0.423554 0.656108 Br\n0.453672 0.926005 0.248551 Br\n0.094625 0.724972 0.337187 Br\n0.426005 0.046328 0.998551 Br\n0.873185 0.878374 0.450209 Br\n0.622552 0.627988 0.049796 Br\n0.427082 0.793025 0.748364 Br\n0.610760 0.086785 0.156660 Br\n0.024088 0.604498 0.668999 Br\n0.855240 0.827457 0.656191 Br\n0.856438 0.027927 0.916749 Br\n0.222947 0.154612 0.662830 Br\n0.889240 0.586785 0.093340 Br\n0.544122 0.326273 0.998982 Br\n0.046328 0.426005 0.001449 Br\n0.672543 0.355240 0.906191 Br\n0.208066 0.825913 0.997936 Br\n0.621626 0.373185 0.700209 Br\n0.173727 0.044122 0.248982 Br\n0.355240 0.672543 0.093809 Br\n0.413215 0.110760 0.406660 Br\n0.546328 0.073995 0.748551 Br\n0.673727 0.455878 0.501018 Br\n0.643562 0.527927 0.333251 Br\n0.604498 0.024088 0.331001 Br\n0.654612 0.277053 0.412830 Br\n0.576446 0.647127 0.843892 Br\n0.972073 0.143562 0.583251 Br\n0.076446 0.852873 0.906108 Br\n0.887856 0.334090 0.658950 Br\n0.895502 0.524088 0.918999 Br\n0.826273 0.955878 0.748982 Br\n0.373185 0.621626 0.299791 Br\n0.275028 0.905375 0.162813 Br\n0.927082 0.706975 0.001636 Br\n0.594625 0.775028 0.412813 Br\n0.387856 0.165910 0.091050 Br\n0.206975 0.572918 0.751636 Br\n0.722947 0.345388 0.087169 Br\n0.378374 0.626815 0.200209 Br\n0.144760 0.172543 0.156191 Br\n0.293025 0.072918 0.498364 Br\n0.112144 0.665910 0.158950 Br\n0.527927 0.643562 0.666749 Br\n0.389240 0.913215 0.656660 Br\n0.345388 0.722947 0.912830 Br\n0.327457 0.644760 0.406191 Br\n0.724972 0.094625 0.662813 Br\n0.104498 0.475912 0.418999 Br\n0.027927 0.856438 0.083251 Br\n0.325913 0.291934 0.747936 Br\n0.524088 0.895502 0.081001 Br\n0.791934 0.174087 0.497936 Br\n0.372012 0.377448 0.450204 Br\n0.852873 0.076446 0.093892 Br\n0.154612 0.222947 0.337170 Br\n0.644760 0.327457 0.593809 Br\n0.674087 0.708066 0.247936 Br\n0.127988 0.877448 0.799796 Br\n0.834090 0.612144 0.408950 Br\n0.647127 0.576446 0.156108 Br\n0.044122 0.173727 0.751018 Br\n0.224972 0.405375 0.087187 Br\n0.953672 0.573995 0.501449 Br\n0.073995 0.546328 0.251449 Br\n0.872012 0.122552 0.299796 Br\n0.174087 0.791934 0.502064 Br\n0.126815 0.121626 0.950209 Br\n0.825913 0.208066 0.002064 Br\n0.455878 0.673727 0.498982 Br\n0.926005 0.453672 0.751449 Br\n0.627988 0.622552 0.950204 Br\n0.827457 0.855240 0.343809 Br\n0.665910 0.112144 0.841050 Br\n0.706975 0.927082 0.998364 Br\n0.975912 0.395502 0.168999 Br\n0.845388 0.777053 0.837170 Br\n0.122552 0.872012 0.700204 Br\n0.913215 0.389240 0.343340 Br\n0.472073 0.356438 0.166749 Br\n0.356438 0.472073 0.833251 Br\n0.291934 0.325913 0.252064 Br\n0.377448 0.372012 0.549796 Br\n0.877448 0.127988 0.200204 Br\n0.147127 0.923554 0.593892 Br\n0.143562 0.972073 0.416749 Br\n0.072918 0.293025 0.501636 Br\n0.626815 0.378374 0.799791 Br\n0.572918 0.206975 0.248364 Br\n0.405375 0.224972 0.912813 Br\n0.955878 0.826273 0.251018 Br\n0.905375 0.275028 0.837187 Br\n0.775028 0.594625 0.587187 Br\n0.586785 0.889240 0.906660 Br\n0.334090 0.887856 0.341050 Br\n0.923554 0.147127 0.406108 Br\n0.573995 0.953672 0.498551 Br\n0.277053 0.654612 0.587170 Br\n0.121626 0.126815 0.049791 Br\n0.172543 0.144760 0.843809 Br\n0.708066 0.674087 0.752064 Br\n0.878374 0.873185 0.549791 Br\n0.086785 0.610760 0.843340 Br\n0.475912 0.104498 0.581001 Br\n0.612144 0.834090 0.591050 Br\n0.395502 0.975912 0.831001 Br\n0.110760 0.413215 0.593340 Br\n0.793025 0.427082 0.251636 Br\n0.777053 0.845388 0.162830 Br\n0.165910 0.387856 0.908950 Br\n0.423554 0.352873 0.343892 Br\n0.326273 0.544122 0.001018 Br\n",
"nsites": 192,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.365773587512112,
"density_atomic": 0.02783577082351664,
"volume": 6897.599539000071,
"volume_molar": 21.634539234359135,
"formula_full": "In80 Br112",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -603.85881764,
"energy_per_atom": -3.1450980085416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.05081764,
"band_gap": 2.0043,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.899000Z",
"spacegroup": 92
},
{
"id": "mp-735688",
"created_at": "2022-09-04T14:40:08.338824Z",
"structure_string": "H96 W8 N24 O24 F40\n1.0\n7.895768 0.000000 0.000000\n0.000000 17.906041 0.000000\n0.000000 0.000000 18.441959\nH W N O F\n96 8 24 24 40\ndirect\n0.225122 0.769462 0.339970 H\n0.774878 0.269462 0.160030 H\n0.274878 0.230538 0.839970 H\n0.725122 0.730538 0.660030 H\n0.774878 0.230538 0.660030 H\n0.225122 0.730538 0.839970 H\n0.725122 0.769462 0.160030 H\n0.274878 0.269462 0.339970 H\n0.383226 0.677160 0.272647 H\n0.616774 0.177160 0.227353 H\n0.116774 0.322840 0.772647 H\n0.883226 0.822840 0.727353 H\n0.616774 0.322840 0.727353 H\n0.383226 0.822840 0.772647 H\n0.883226 0.677160 0.227353 H\n0.116774 0.177160 0.272647 H\n0.316188 0.804404 0.267718 H\n0.683812 0.304404 0.232282 H\n0.183812 0.195596 0.767718 H\n0.816188 0.695596 0.732282 H\n0.683812 0.195596 0.732282 H\n0.316188 0.695596 0.767718 H\n0.816188 0.804404 0.232282 H\n0.183812 0.304404 0.267718 H\n0.428854 0.789355 0.341688 H\n0.571146 0.289355 0.158312 H\n0.071146 0.210645 0.841688 H\n0.928854 0.710645 0.658312 H\n0.571146 0.210645 0.658312 H\n0.428854 0.710645 0.841688 H\n0.928854 0.789355 0.158312 H\n0.071146 0.289355 0.341688 H\n0.247982 0.763518 0.080594 H\n0.752018 0.263518 0.419406 H\n0.252018 0.236482 0.580594 H\n0.747982 0.736482 0.919406 H\n0.752018 0.236482 0.919406 H\n0.247982 0.736482 0.580594 H\n0.747982 0.763518 0.419406 H\n0.252018 0.263518 0.080594 H\n0.015968 0.943755 0.047220 H\n0.984032 0.443755 0.452780 H\n0.484032 0.056245 0.547220 H\n0.515968 0.556245 0.952780 H\n0.984032 0.056245 0.952780 H\n0.015968 0.556245 0.547220 H\n0.515968 0.943755 0.452780 H\n0.484032 0.443755 0.047220 H\n0.503528 0.872166 0.127281 H\n0.496472 0.372166 0.372719 H\n0.996472 0.127834 0.627281 H\n0.003528 0.627834 0.872719 H\n0.496472 0.127834 0.872719 H\n0.503528 0.627834 0.627281 H\n0.003528 0.872166 0.372719 H\n0.996472 0.372166 0.127281 H\n0.205897 0.017128 0.868226 H\n0.794103 0.517128 0.631774 H\n0.294103 0.982872 0.368226 H\n0.705897 0.482872 0.131774 H\n0.794103 0.982872 0.131774 H\n0.205897 0.482872 0.368226 H\n0.705897 0.017128 0.631774 H\n0.294103 0.517128 0.868226 H\n0.288582 0.544426 0.301744 H\n0.711418 0.044426 0.198256 H\n0.211418 0.455574 0.801744 H\n0.788582 0.955574 0.698256 H\n0.711418 0.455574 0.698256 H\n0.288582 0.955574 0.801744 H\n0.788582 0.544426 0.198256 H\n0.211418 0.044426 0.301744 H\n0.381159 0.631711 0.193207 H\n0.618841 0.131711 0.306793 H\n0.118841 0.368289 0.693207 H\n0.881159 0.868289 0.806793 H\n0.618841 0.368289 0.806793 H\n0.381159 0.868289 0.693207 H\n0.881159 0.631711 0.306793 H\n0.118841 0.131711 0.193207 H\n0.383097 0.535006 0.381577 H\n0.616903 0.035006 0.118423 H\n0.116903 0.464994 0.881577 H\n0.883097 0.964994 0.618423 H\n0.616903 0.464994 0.618423 H\n0.383097 0.964994 0.881577 H\n0.883097 0.535006 0.118423 H\n0.116903 0.035006 0.381577 H\n0.388676 0.462786 0.324753 H\n0.611324 0.962786 0.175247 H\n0.111324 0.537214 0.824753 H\n0.888676 0.037214 0.675247 H\n0.611324 0.537214 0.675247 H\n0.388676 0.037214 0.824753 H\n0.888676 0.462786 0.175247 H\n0.111324 0.962786 0.324753 H\n0.238000 0.608538 0.010907 W\n0.762000 0.108538 0.489093 W\n0.262000 0.391462 0.510907 W\n0.738000 0.891462 0.989093 W\n0.762000 0.391462 0.989093 W\n0.238000 0.891462 0.510907 W\n0.738000 0.608538 0.489093 W\n0.262000 0.108538 0.010907 W\n0.333798 0.768144 0.309912 N\n0.666202 0.268144 0.190088 N\n0.166202 0.231856 0.809912 N\n0.833798 0.731856 0.690088 N\n0.666202 0.231856 0.690088 N\n0.333798 0.731856 0.809912 N\n0.833798 0.768144 0.190088 N\n0.166202 0.268144 0.309912 N\n0.393493 0.623261 0.248104 N\n0.606507 0.123261 0.251896 N\n0.106507 0.376739 0.748104 N\n0.893493 0.876739 0.751896 N\n0.606507 0.376739 0.751896 N\n0.393493 0.876739 0.748104 N\n0.893493 0.623261 0.251896 N\n0.106507 0.123261 0.248104 N\n0.311975 0.505992 0.343778 N\n0.688025 0.005992 0.156222 N\n0.188025 0.494008 0.843778 N\n0.811975 0.994008 0.656222 N\n0.688025 0.494008 0.656222 N\n0.311975 0.994008 0.843778 N\n0.811975 0.505992 0.156222 N\n0.188025 0.005992 0.343778 N\n0.098778 0.638826 0.941093 O\n0.901222 0.138826 0.558907 O\n0.401222 0.361174 0.441093 O\n0.598778 0.861174 0.058907 O\n0.901222 0.361174 0.058907 O\n0.098778 0.861174 0.441093 O\n0.598778 0.638826 0.558907 O\n0.401222 0.138826 0.941093 O\n0.405483 0.578165 0.940079 O\n0.594517 0.078165 0.559921 O\n0.094517 0.421835 0.440079 O\n0.905483 0.921835 0.059921 O\n0.594517 0.421835 0.059921 O\n0.405483 0.921835 0.440079 O\n0.905483 0.578165 0.559921 O\n0.094517 0.078165 0.940079 O\n0.327647 0.686933 0.053520 O\n0.672353 0.186933 0.446480 O\n0.172353 0.313067 0.553520 O\n0.827647 0.813067 0.946480 O\n0.672353 0.313067 0.946480 O\n0.327647 0.813067 0.553520 O\n0.827647 0.686933 0.446480 O\n0.172353 0.186933 0.053520 O\n0.046545 0.588943 0.075602 F\n0.953455 0.088943 0.424398 F\n0.453455 0.411057 0.575602 F\n0.546545 0.911057 0.924398 F\n0.953455 0.411057 0.924398 F\n0.046545 0.911057 0.575602 F\n0.546545 0.588943 0.424398 F\n0.453455 0.088943 0.075602 F\n0.074841 0.606612 0.247034 F\n0.925159 0.106612 0.252966 F\n0.425159 0.393388 0.747034 F\n0.574841 0.893388 0.752966 F\n0.925159 0.393388 0.752966 F\n0.074841 0.893388 0.747034 F\n0.574841 0.606612 0.252966 F\n0.425159 0.106612 0.247034 F\n0.189260 0.805652 0.102289 F\n0.810740 0.305652 0.397711 F\n0.310740 0.194348 0.602289 F\n0.689260 0.694348 0.897711 F\n0.810740 0.194348 0.897711 F\n0.189260 0.694348 0.602289 F\n0.689260 0.805652 0.397711 F\n0.310740 0.305652 0.102289 F\n0.312337 0.514826 0.058804 F\n0.687663 0.014826 0.441196 F\n0.187663 0.485174 0.558804 F\n0.812337 0.985174 0.941196 F\n0.687663 0.485174 0.941196 F\n0.312337 0.985174 0.558804 F\n0.812337 0.514826 0.441196 F\n0.187663 0.014826 0.058804 F\n0.969716 0.887969 0.322760 F\n0.030284 0.387969 0.177240 F\n0.530284 0.112031 0.822760 F\n0.469716 0.612031 0.677240 F\n0.030284 0.112031 0.677240 F\n0.969716 0.612031 0.822760 F\n0.469716 0.887969 0.177240 F\n0.530284 0.387969 0.322760 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"H",
"W",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-W",
"density": 1.940890506879866,
"density_atomic": 0.07363770129244934,
"volume": 2607.3600428872605,
"volume_molar": 8.17806728659725,
"formula_full": "H96 W8 N24 O24 F40",
"formula_reduced": "H12WN3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1055.20597259,
"energy_per_atom": -5.495864440572917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.06997259,
"band_gap": 3.0708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.987000Z",
"spacegroup": 61
},
{
"id": "mp-704102",
"created_at": "2022-09-04T14:39:16.060507Z",
"structure_string": "Mo24 S24 O144\n1.0\n8.799899 0.000000 0.000000\n0.000000 12.375577 0.000000\n0.000000 0.000000 25.444965\nMo S O\n24 24 144\ndirect\n0.499523 0.745330 0.338384 Mo\n0.015927 0.238647 0.491732 Mo\n0.479839 0.490305 0.171537 Mo\n0.001277 0.489833 0.321196 Mo\n0.009616 0.478838 0.004866 Mo\n0.000477 0.745330 0.838384 Mo\n0.023357 0.248953 0.845628 Mo\n0.976643 0.748953 0.154372 Mo\n0.984073 0.738647 0.508268 Mo\n0.498723 0.489833 0.821196 Mo\n0.490384 0.478838 0.504866 Mo\n0.979839 0.990305 0.328463 Mo\n0.509616 0.978838 0.495134 Mo\n0.990384 0.978838 0.995134 Mo\n0.515927 0.738647 0.008268 Mo\n0.998723 0.989833 0.678804 Mo\n0.501277 0.989833 0.178804 Mo\n0.523357 0.748953 0.654372 Mo\n0.500477 0.245330 0.661616 Mo\n0.999523 0.245330 0.161616 Mo\n0.520161 0.990305 0.828463 Mo\n0.476643 0.248953 0.345628 Mo\n0.020161 0.490305 0.671537 Mo\n0.484073 0.238647 0.991732 Mo\n0.879514 0.226808 0.976798 S\n0.093007 0.738402 0.366988 S\n0.138330 0.736619 0.706045 S\n0.883880 0.488816 0.463338 S\n0.616120 0.488816 0.963338 S\n0.403434 0.996614 0.690534 S\n0.638330 0.236619 0.793955 S\n0.861670 0.236619 0.293955 S\n0.865691 0.503039 0.131813 S\n0.903434 0.496614 0.809466 S\n0.120486 0.726808 0.023202 S\n0.383880 0.988816 0.036662 S\n0.593007 0.238402 0.133012 S\n0.361670 0.736619 0.206045 S\n0.365691 0.003039 0.368187 S\n0.379514 0.726808 0.523202 S\n0.620486 0.226808 0.476798 S\n0.906993 0.238402 0.633012 S\n0.116120 0.988816 0.536662 S\n0.096566 0.996614 0.190534 S\n0.406993 0.738402 0.866988 S\n0.596566 0.496614 0.309466 S\n0.134309 0.003039 0.868187 S\n0.634309 0.503039 0.631813 S\n0.798873 0.773050 0.498390 O\n0.648492 0.256537 0.737371 O\n0.429307 0.824908 0.492685 O\n0.494932 0.227937 0.925156 O\n0.593327 0.745245 0.716768 O\n0.032509 0.077778 0.508467 O\n0.851508 0.256537 0.237371 O\n0.497840 0.504448 0.754702 O\n0.083282 0.889595 0.504059 O\n0.581877 0.335557 0.822449 O\n0.696525 0.962795 0.804396 O\n0.866923 0.251714 0.920746 O\n0.005068 0.227937 0.425156 O\n0.780067 0.510063 0.963780 O\n0.479588 0.650470 0.195050 O\n0.148492 0.756537 0.762629 O\n0.496718 0.144323 0.486326 O\n0.665366 0.489901 0.575523 O\n0.633077 0.251714 0.420746 O\n0.104134 0.476875 0.946393 O\n0.351508 0.756537 0.262629 O\n0.918123 0.335557 0.322449 O\n0.395866 0.476875 0.446393 O\n0.071004 0.900768 0.845459 O\n0.906673 0.745245 0.216768 O\n0.262939 0.688023 0.000240 O\n0.737061 0.188023 0.999760 O\n0.053405 0.504884 0.606042 O\n0.345165 0.266891 0.700110 O\n0.418123 0.835557 0.177551 O\n0.003282 0.144323 0.986326 O\n0.762939 0.188023 0.499760 O\n0.916718 0.389595 0.495941 O\n0.943357 0.403471 0.845263 O\n0.181100 0.268455 0.883291 O\n0.443357 0.903471 0.654737 O\n0.818900 0.768455 0.116709 O\n0.024574 0.753527 0.418615 O\n0.845165 0.766891 0.799890 O\n0.219933 0.010063 0.036220 O\n0.165366 0.989901 0.924477 O\n0.349469 0.460723 0.549986 O\n0.604134 0.976875 0.553607 O\n0.237061 0.688023 0.500240 O\n0.946595 0.004884 0.393958 O\n0.895866 0.976875 0.053607 O\n0.253321 0.036094 0.675086 O\n0.196525 0.462795 0.695604 O\n0.834634 0.489901 0.075523 O\n0.744395 0.213670 0.630610 O\n0.150531 0.460723 0.049986 O\n0.020735 0.582921 0.820529 O\n0.784161 0.205070 0.816362 O\n0.731117 0.535496 0.161672 O\n0.701127 0.773050 0.998390 O\n0.967491 0.577778 0.491533 O\n0.931345 0.337113 0.666568 O\n0.086998 0.962405 0.245330 O\n0.186327 0.461659 0.335304 O\n0.284161 0.705070 0.683638 O\n0.246679 0.036094 0.175086 O\n0.490118 0.085339 0.359810 O\n0.255605 0.713670 0.369390 O\n0.576806 0.727392 0.399191 O\n0.571004 0.400768 0.654541 O\n0.556643 0.403471 0.345263 O\n0.586998 0.462405 0.254670 O\n0.945331 0.476051 0.410594 O\n0.081877 0.835557 0.677551 O\n0.979588 0.150470 0.304950 O\n0.849469 0.960723 0.950014 O\n0.244395 0.713670 0.869390 O\n0.553405 0.004884 0.893958 O\n0.568655 0.337113 0.166568 O\n0.406673 0.245245 0.283232 O\n0.997840 0.004448 0.745298 O\n0.681100 0.768455 0.616709 O\n0.431345 0.837113 0.833432 O\n0.215839 0.705070 0.183638 O\n0.423194 0.227392 0.600809 O\n0.508098 0.151115 0.161991 O\n0.991902 0.151115 0.661991 O\n0.996718 0.644323 0.013674 O\n0.928996 0.400768 0.154541 O\n0.505068 0.727937 0.074844 O\n0.803475 0.962795 0.304396 O\n0.929307 0.324908 0.007315 O\n0.002160 0.504448 0.254702 O\n0.979265 0.082921 0.179471 O\n0.054669 0.976051 0.589406 O\n0.746679 0.536094 0.324914 O\n0.366923 0.751714 0.579254 O\n0.509882 0.585339 0.640190 O\n0.467491 0.077778 0.008467 O\n0.318900 0.268455 0.383291 O\n0.093327 0.245245 0.783232 O\n0.070693 0.824908 0.992685 O\n0.753321 0.536094 0.824914 O\n0.654835 0.766891 0.299890 O\n0.201127 0.273050 0.501610 O\n0.133077 0.751714 0.079254 O\n0.715839 0.205070 0.316362 O\n0.154835 0.266891 0.200110 O\n0.990118 0.585339 0.140190 O\n0.520735 0.082921 0.679471 O\n0.650531 0.960723 0.450014 O\n0.280067 0.010063 0.536220 O\n0.768883 0.535496 0.661672 O\n0.994932 0.727937 0.574844 O\n0.416718 0.889595 0.004059 O\n0.491902 0.651115 0.838009 O\n0.686327 0.961659 0.164696 O\n0.502160 0.004448 0.245298 O\n0.719933 0.510063 0.463780 O\n0.020412 0.650470 0.695050 O\n0.755605 0.213670 0.130610 O\n0.975426 0.253527 0.581385 O\n0.554669 0.476051 0.910594 O\n0.475426 0.753527 0.918615 O\n0.303475 0.462795 0.195604 O\n0.570693 0.324908 0.507315 O\n0.813673 0.961659 0.664696 O\n0.008098 0.651115 0.338009 O\n0.413002 0.962405 0.745330 O\n0.479265 0.582921 0.320529 O\n0.445331 0.976051 0.089406 O\n0.520412 0.150470 0.804950 O\n0.913002 0.462405 0.754670 O\n0.076806 0.227392 0.100809 O\n0.334634 0.989901 0.424477 O\n0.524574 0.253527 0.081385 O\n0.231117 0.035496 0.338328 O\n0.313673 0.461659 0.835304 O\n0.056643 0.903471 0.154737 O\n0.532509 0.577778 0.991533 O\n0.923194 0.727392 0.899191 O\n0.268883 0.035496 0.838328 O\n0.428996 0.900768 0.345459 O\n0.298873 0.273050 0.001610 O\n0.068655 0.837113 0.333432 O\n0.503282 0.644323 0.513674 O\n0.009882 0.085339 0.859810 O\n0.446595 0.504884 0.106042 O\n0.583282 0.389595 0.995941 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Mo",
"S",
"O"
],
"chemical_system": "Mo-O-S",
"density": 3.221558853653101,
"density_atomic": 0.06928771298760697,
"volume": 2771.0540833457985,
"volume_molar": 8.691498824729777,
"formula_full": "Mo24 S24 O144",
"formula_reduced": "MoSO6",
"formula_anonymous": "ABC6",
"energy": -1416.0053869,
"energy_per_atom": -7.375028056770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1240.2293869,
"band_gap": 2.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.401000Z",
"spacegroup": 33
},
{
"id": "mp-707055",
"created_at": "2022-09-04T14:40:59.942291Z",
"structure_string": "Na16 Ge8 H96 S16 O56\n1.0\n10.807876 0.000000 0.000000\n0.000000 13.933735 0.000000\n0.000000 0.000000 14.132379\nNa Ge H S O\n16 8 96 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.499158 0.513637 0.876590 Na\n0.000842 0.986363 0.376590 Na\n0.999158 0.986363 0.123410 Na\n0.500842 0.513637 0.623410 Na\n0.500842 0.486363 0.123410 Na\n0.999158 0.013637 0.623410 Na\n0.000842 0.013637 0.876590 Na\n0.499158 0.486363 0.376590 Na\n0.000000 0.448274 0.750000 Na\n0.500000 0.051726 0.250000 Na\n0.000000 0.551726 0.250000 Na\n0.500000 0.948274 0.750000 Na\n0.188375 0.647976 0.855849 Ge\n0.311625 0.852024 0.355849 Ge\n0.688375 0.852024 0.144151 Ge\n0.811625 0.647976 0.644151 Ge\n0.811625 0.352024 0.144151 Ge\n0.688375 0.147976 0.644151 Ge\n0.311625 0.147976 0.855849 Ge\n0.188375 0.352024 0.355849 Ge\n0.967241 0.631326 0.842406 H\n0.532759 0.868674 0.342406 H\n0.467241 0.868674 0.157594 H\n0.032759 0.631326 0.657594 H\n0.032759 0.368674 0.157594 H\n0.467241 0.131326 0.657594 H\n0.532759 0.131326 0.842406 H\n0.967241 0.368674 0.342406 H\n0.258571 0.491162 0.819251 H\n0.241429 0.008838 0.319251 H\n0.758571 0.008838 0.180749 H\n0.741429 0.491162 0.680749 H\n0.741429 0.508838 0.180749 H\n0.758571 0.991162 0.680749 H\n0.241429 0.991162 0.819251 H\n0.258571 0.508838 0.319251 H\n0.549465 0.819871 0.927695 H\n0.950535 0.680129 0.427695 H\n0.049465 0.680129 0.072305 H\n0.450535 0.819871 0.572305 H\n0.450535 0.180129 0.072305 H\n0.049465 0.319871 0.572305 H\n0.950535 0.319871 0.927695 H\n0.549465 0.180129 0.427695 H\n0.404564 0.819514 0.918137 H\n0.095436 0.680486 0.418137 H\n0.904564 0.680486 0.081863 H\n0.595436 0.819514 0.581863 H\n0.595436 0.180486 0.081863 H\n0.904564 0.319514 0.581863 H\n0.095436 0.319514 0.918137 H\n0.404564 0.180486 0.418137 H\n0.554506 0.664554 0.023741 H\n0.945494 0.835446 0.523741 H\n0.054506 0.835446 0.976259 H\n0.445494 0.664554 0.476259 H\n0.445494 0.335446 0.976259 H\n0.054506 0.164554 0.476259 H\n0.945494 0.164554 0.023741 H\n0.554506 0.335446 0.523741 H\n0.410096 0.653014 0.012044 H\n0.089904 0.846986 0.512044 H\n0.910096 0.846986 0.987956 H\n0.589904 0.653014 0.487956 H\n0.589904 0.346986 0.987956 H\n0.910096 0.153014 0.487956 H\n0.089904 0.153014 0.012044 H\n0.410096 0.346986 0.512044 H\n0.225176 0.453259 0.657019 H\n0.274824 0.046741 0.157019 H\n0.725176 0.046741 0.342981 H\n0.774824 0.453259 0.842981 H\n0.774824 0.546741 0.342981 H\n0.725176 0.953259 0.842981 H\n0.274824 0.953259 0.657019 H\n0.225176 0.546741 0.157019 H\n0.228734 0.356783 0.718916 H\n0.271266 0.143217 0.218916 H\n0.728734 0.143217 0.281084 H\n0.771266 0.356783 0.781084 H\n0.771266 0.643217 0.281084 H\n0.728734 0.856783 0.781084 H\n0.271266 0.856783 0.718916 H\n0.228734 0.643217 0.218916 H\n0.246305 0.408816 0.065761 H\n0.253695 0.091184 0.565761 H\n0.746305 0.091184 0.934239 H\n0.753695 0.408816 0.434239 H\n0.753695 0.591184 0.934239 H\n0.746305 0.908816 0.434239 H\n0.253695 0.908816 0.065761 H\n0.246305 0.591184 0.565761 H\n0.262154 0.491977 0.987834 H\n0.237846 0.008023 0.487834 H\n0.762154 0.008023 0.012166 H\n0.737846 0.491977 0.512166 H\n0.737846 0.508023 0.012166 H\n0.762154 0.991977 0.512166 H\n0.237846 0.991977 0.987834 H\n0.262154 0.508023 0.487834 H\n0.426500 0.670119 0.743170 H\n0.073500 0.829881 0.243170 H\n0.926500 0.829881 0.256830 H\n0.573500 0.670119 0.756830 H\n0.573500 0.329881 0.256830 H\n0.926500 0.170119 0.756830 H\n0.073500 0.170119 0.743170 H\n0.426500 0.329881 0.243170 H\n0.070306 0.847589 0.742564 H\n0.429694 0.652411 0.242564 H\n0.570306 0.652411 0.257436 H\n0.929694 0.847589 0.757436 H\n0.929694 0.152411 0.257436 H\n0.570306 0.347589 0.757436 H\n0.429694 0.347589 0.742564 H\n0.070306 0.152411 0.242564 H\n0.212267 0.707474 0.714135 S\n0.287733 0.792526 0.214135 S\n0.712267 0.792526 0.285865 S\n0.787733 0.707474 0.785865 S\n0.787733 0.292526 0.285865 S\n0.712267 0.207474 0.785865 S\n0.287733 0.207474 0.714135 S\n0.212267 0.292526 0.214135 S\n0.224302 0.736737 0.979699 S\n0.275698 0.763263 0.479699 S\n0.724302 0.763263 0.020301 S\n0.775698 0.736737 0.520301 S\n0.775698 0.263263 0.020301 S\n0.724302 0.236737 0.520301 S\n0.275698 0.236737 0.979699 S\n0.224302 0.263263 0.479699 S\n0.035648 0.588967 0.863135 O\n0.464352 0.911033 0.363135 O\n0.535648 0.911033 0.136865 O\n0.964352 0.588967 0.636865 O\n0.964352 0.411033 0.136865 O\n0.535648 0.088967 0.636865 O\n0.464352 0.088967 0.863135 O\n0.035648 0.411033 0.363135 O\n0.278857 0.535982 0.872545 O\n0.221143 0.964018 0.372545 O\n0.778857 0.964018 0.127455 O\n0.721143 0.535982 0.627455 O\n0.721143 0.464018 0.127455 O\n0.778857 0.035982 0.627455 O\n0.221143 0.035982 0.872545 O\n0.278857 0.464018 0.372545 O\n0.479214 0.856708 0.901293 O\n0.020786 0.643292 0.401293 O\n0.979214 0.643292 0.098707 O\n0.520786 0.856708 0.598707 O\n0.520786 0.143292 0.098707 O\n0.979214 0.356708 0.598707 O\n0.020786 0.356708 0.901293 O\n0.479214 0.143292 0.401293 O\n0.488356 0.616200 0.013910 O\n0.011644 0.883800 0.513910 O\n0.988356 0.883800 0.986090 O\n0.511644 0.616200 0.486090 O\n0.511644 0.383800 0.986090 O\n0.988356 0.116200 0.486090 O\n0.011644 0.116200 0.013910 O\n0.488356 0.383800 0.513910 O\n0.209297 0.426514 0.721243 O\n0.290703 0.073486 0.221243 O\n0.709297 0.073486 0.278757 O\n0.790703 0.426514 0.778757 O\n0.790703 0.573486 0.278757 O\n0.709297 0.926514 0.778757 O\n0.290703 0.926514 0.721243 O\n0.209297 0.573486 0.221243 O\n0.243654 0.478629 0.055859 O\n0.256346 0.021371 0.555859 O\n0.743654 0.021371 0.944141 O\n0.756346 0.478629 0.444141 O\n0.756346 0.521371 0.944141 O\n0.743654 0.978629 0.444141 O\n0.256346 0.978629 0.055859 O\n0.243654 0.521371 0.555859 O\n0.500000 0.628596 0.750000 O\n0.000000 0.871404 0.250000 O\n0.500000 0.371404 0.250000 O\n0.000000 0.128596 0.750000 O\n0.000000 0.892039 0.750000 O\n0.500000 0.607961 0.250000 O\n0.000000 0.107961 0.250000 O\n0.500000 0.392039 0.750000 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Ge",
"H",
"S",
"O"
],
"chemical_system": "Ge-H-Na-O-S",
"density": 1.9152644971826174,
"density_atomic": 0.09021485449569872,
"volume": 2128.2526150851822,
"volume_molar": 6.675331677542222,
"formula_full": "Na16 Ge8 H96 S16 O56",
"formula_reduced": "Na2GeH12S2O7",
"formula_anonymous": "AB2C2D7E12",
"energy": -979.02544849,
"energy_per_atom": -5.099090877552084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.5054484900002,
"band_gap": 3.0947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0375159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.254000Z",
"spacegroup": 60
}
]
}