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=12185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12183",
"results": [
{
"id": "mp-1201141",
"created_at": "2022-09-04T14:46:25.897793Z",
"structure_string": "Be32 N48 O152\n1.0\n13.977594 0.000000 0.000000\n0.000000 13.977594 0.000000\n0.000000 -0.000000 13.977594\nBe N O\n32 48 152\ndirect\n0.300677 0.699323 0.199323 Be\n0.699323 0.199323 0.300677 Be\n0.199323 0.300677 0.699323 Be\n0.800677 0.800677 0.800677 Be\n0.699323 0.300677 0.800677 Be\n0.300677 0.800677 0.699323 Be\n0.800677 0.699323 0.300677 Be\n0.199323 0.199323 0.199323 Be\n0.120844 0.737779 0.253236 Be\n0.879156 0.237779 0.246764 Be\n0.379156 0.262221 0.753236 Be\n0.620844 0.762221 0.746764 Be\n0.253236 0.120844 0.737779 Be\n0.246764 0.879156 0.237779 Be\n0.753236 0.379156 0.262221 Be\n0.746764 0.620844 0.762221 Be\n0.737779 0.253236 0.120844 Be\n0.237779 0.246764 0.879156 Be\n0.262221 0.753236 0.379156 Be\n0.762221 0.746764 0.620844 Be\n0.879156 0.262221 0.746764 Be\n0.120844 0.762221 0.753236 Be\n0.620844 0.737779 0.246764 Be\n0.379156 0.237779 0.253236 Be\n0.746764 0.879156 0.262221 Be\n0.753236 0.120844 0.762221 Be\n0.246764 0.620844 0.737779 Be\n0.253236 0.379156 0.237779 Be\n0.262221 0.746764 0.879156 Be\n0.762221 0.753236 0.120844 Be\n0.737779 0.246764 0.620844 Be\n0.237779 0.253236 0.379156 Be\n0.155582 0.619379 0.113758 N\n0.844418 0.119379 0.386242 N\n0.344418 0.380621 0.613758 N\n0.655582 0.880621 0.886242 N\n0.113758 0.155582 0.619379 N\n0.386242 0.844418 0.119379 N\n0.613758 0.344418 0.380621 N\n0.886242 0.655582 0.880621 N\n0.619379 0.113758 0.155582 N\n0.119379 0.386242 0.844418 N\n0.380621 0.613758 0.344418 N\n0.880621 0.886242 0.655582 N\n0.844418 0.380621 0.886242 N\n0.155582 0.880621 0.613758 N\n0.655582 0.619379 0.386242 N\n0.344418 0.119379 0.113758 N\n0.886242 0.844418 0.380621 N\n0.613758 0.155582 0.880621 N\n0.386242 0.655582 0.619379 N\n0.113758 0.344418 0.119379 N\n0.380621 0.886242 0.844418 N\n0.880621 0.613758 0.155582 N\n0.619379 0.386242 0.655582 N\n0.119379 0.113758 0.344418 N\n0.095092 0.692857 0.430405 N\n0.904908 0.192857 0.069595 N\n0.404908 0.307143 0.930405 N\n0.595092 0.807143 0.569595 N\n0.430405 0.095092 0.692857 N\n0.069595 0.904908 0.192857 N\n0.930405 0.404908 0.307143 N\n0.569595 0.595092 0.807143 N\n0.692857 0.430405 0.095092 N\n0.192857 0.069595 0.904908 N\n0.307143 0.930405 0.404908 N\n0.807143 0.569595 0.595092 N\n0.904908 0.307143 0.569595 N\n0.095092 0.807143 0.930405 N\n0.595092 0.692857 0.069595 N\n0.404908 0.192857 0.430405 N\n0.569595 0.904908 0.307143 N\n0.930405 0.095092 0.807143 N\n0.069595 0.595092 0.692857 N\n0.430405 0.404908 0.192857 N\n0.307143 0.569595 0.904908 N\n0.807143 0.930405 0.095092 N\n0.692857 0.069595 0.595092 N\n0.192857 0.430405 0.404908 N\n0.233323 0.766677 0.266677 O\n0.766677 0.266677 0.233323 O\n0.266677 0.233323 0.766677 O\n0.733323 0.733323 0.733323 O\n0.766677 0.233323 0.733323 O\n0.233323 0.733323 0.766677 O\n0.733323 0.766677 0.233323 O\n0.266677 0.266677 0.266677 O\n0.241738 0.611325 0.148551 O\n0.758262 0.111325 0.351449 O\n0.258262 0.388675 0.648551 O\n0.741738 0.888675 0.851449 O\n0.148551 0.241738 0.611325 O\n0.351449 0.758262 0.111325 O\n0.648551 0.258262 0.388675 O\n0.851449 0.741738 0.888675 O\n0.611325 0.148551 0.241738 O\n0.111325 0.351449 0.758262 O\n0.388675 0.648551 0.258262 O\n0.888675 0.851449 0.741738 O\n0.758262 0.388675 0.851449 O\n0.241738 0.888675 0.648551 O\n0.741738 0.611325 0.351449 O\n0.258262 0.111325 0.148551 O\n0.851449 0.758262 0.388675 O\n0.648551 0.241738 0.888675 O\n0.351449 0.741738 0.611325 O\n0.148551 0.258262 0.111325 O\n0.388675 0.851449 0.758262 O\n0.888675 0.648551 0.241738 O\n0.611325 0.351449 0.741738 O\n0.111325 0.148551 0.258262 O\n0.097761 0.680592 0.153478 O\n0.902239 0.180592 0.346522 O\n0.402239 0.319408 0.653478 O\n0.597761 0.819408 0.846522 O\n0.153478 0.097761 0.680592 O\n0.346522 0.902239 0.180592 O\n0.653478 0.402239 0.319408 O\n0.846522 0.597761 0.819408 O\n0.680592 0.153478 0.097761 O\n0.180592 0.346522 0.902239 O\n0.319408 0.653478 0.402239 O\n0.819408 0.846522 0.597761 O\n0.902239 0.319408 0.846522 O\n0.097761 0.819408 0.653478 O\n0.597761 0.680592 0.346522 O\n0.402239 0.180592 0.153478 O\n0.846522 0.902239 0.319408 O\n0.653478 0.097761 0.819408 O\n0.346522 0.597761 0.680592 O\n0.153478 0.402239 0.180592 O\n0.319408 0.846522 0.902239 O\n0.819408 0.653478 0.097761 O\n0.680592 0.346522 0.597761 O\n0.180592 0.153478 0.402239 O\n0.129961 0.571031 0.046992 O\n0.870039 0.071031 0.453008 O\n0.370039 0.428969 0.546992 O\n0.629961 0.928969 0.953008 O\n0.046992 0.129961 0.571031 O\n0.453008 0.870039 0.071031 O\n0.546992 0.370039 0.428969 O\n0.953008 0.629961 0.928969 O\n0.571031 0.046992 0.129961 O\n0.071031 0.453008 0.870039 O\n0.428969 0.546992 0.370039 O\n0.928969 0.953008 0.629961 O\n0.870039 0.428969 0.953008 O\n0.129961 0.928969 0.546992 O\n0.629961 0.571031 0.453008 O\n0.370039 0.071031 0.046992 O\n0.953008 0.870039 0.428969 O\n0.546992 0.129961 0.928969 O\n0.453008 0.629961 0.571031 O\n0.046992 0.370039 0.071031 O\n0.428969 0.953008 0.870039 O\n0.928969 0.546992 0.129961 O\n0.571031 0.453008 0.629961 O\n0.071031 0.046992 0.370039 O\n0.080434 0.670972 0.341135 O\n0.919566 0.170972 0.158865 O\n0.419566 0.329028 0.841135 O\n0.580434 0.829028 0.658865 O\n0.341135 0.080434 0.670972 O\n0.158865 0.919566 0.170972 O\n0.841135 0.419566 0.329028 O\n0.658865 0.580434 0.829028 O\n0.670972 0.341135 0.080434 O\n0.170972 0.158865 0.919566 O\n0.329028 0.841135 0.419566 O\n0.829028 0.658865 0.580434 O\n0.919566 0.329028 0.658865 O\n0.080434 0.829028 0.841135 O\n0.580434 0.670972 0.158865 O\n0.419566 0.170972 0.341135 O\n0.658865 0.919566 0.329028 O\n0.841135 0.080434 0.829028 O\n0.158865 0.580434 0.670972 O\n0.341135 0.419566 0.170972 O\n0.329028 0.658865 0.919566 O\n0.829028 0.841135 0.080434 O\n0.670972 0.158865 0.580434 O\n0.170972 0.341135 0.419566 O\n0.167844 0.748467 0.450078 O\n0.832156 0.248467 0.049922 O\n0.332156 0.251533 0.950078 O\n0.667844 0.751533 0.549922 O\n0.450078 0.167844 0.748467 O\n0.049922 0.832156 0.248467 O\n0.950078 0.332156 0.251533 O\n0.549922 0.667844 0.751533 O\n0.748467 0.450078 0.167844 O\n0.248467 0.049922 0.832156 O\n0.251533 0.950078 0.332156 O\n0.751533 0.549922 0.667844 O\n0.832156 0.251533 0.549922 O\n0.167844 0.751533 0.950078 O\n0.667844 0.748467 0.049922 O\n0.332156 0.248467 0.450078 O\n0.549922 0.832156 0.251533 O\n0.950078 0.167844 0.751533 O\n0.049922 0.667844 0.748467 O\n0.450078 0.332156 0.248467 O\n0.251533 0.549922 0.832156 O\n0.751533 0.950078 0.167844 O\n0.748467 0.049922 0.667844 O\n0.248467 0.450078 0.332156 O\n0.043459 0.663222 0.492724 O\n0.956541 0.163222 0.007276 O\n0.456541 0.336778 0.992724 O\n0.543459 0.836778 0.507276 O\n0.492724 0.043459 0.663222 O\n0.007276 0.956541 0.163222 O\n0.992724 0.456541 0.336778 O\n0.507276 0.543459 0.836778 O\n0.663222 0.492724 0.043459 O\n0.163222 0.007276 0.956541 O\n0.336778 0.992724 0.456541 O\n0.836778 0.507276 0.543459 O\n0.956541 0.336778 0.507276 O\n0.043459 0.836778 0.992724 O\n0.543459 0.663222 0.007276 O\n0.456541 0.163222 0.492724 O\n0.507276 0.956541 0.336778 O\n0.992724 0.043459 0.836778 O\n0.007276 0.543459 0.663222 O\n0.492724 0.456541 0.163222 O\n0.336778 0.507276 0.956541 O\n0.836778 0.992724 0.043459 O\n0.663222 0.007276 0.543459 O\n0.163222 0.492724 0.456541 O\n",
"nsites": 232,
"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
"energy_per_atom": -6.842598273405172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1483.05879943,
"band_gap": 3.7157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 H\n0.305218 0.707648 0.822472 H\n0.805218 0.792352 0.427528 H\n0.194782 0.207648 0.927528 H\n0.292352 0.694782 0.677528 H\n0.707648 0.305218 0.177528 H\n0.092827 0.267885 0.067099 H\n0.907173 0.732115 0.567099 H\n0.767885 0.407173 0.317099 H\n0.232115 0.592827 0.817099 H\n0.732115 0.907173 0.432901 H\n0.267885 0.092827 0.932901 H\n0.407173 0.767885 0.682901 H\n0.592827 0.232115 0.182901 H\n0.086038 0.131381 0.071686 H\n0.913962 0.868619 0.571686 H\n0.631381 0.413962 0.321686 H\n0.368619 0.586038 0.821686 H\n0.868619 0.913962 0.428314 H\n0.131381 0.086038 0.928314 H\n0.413962 0.631381 0.678314 H\n0.586038 0.368619 0.178314 H\n0.999136 0.338995 0.209220 H\n0.000864 0.661005 0.709220 H\n0.838995 0.500864 0.459220 H\n0.161005 0.499136 0.959220 H\n0.661005 0.000864 0.290780 H\n0.338995 0.999136 0.790780 H\n0.500864 0.838995 0.540780 H\n0.499136 0.161005 0.040780 H\n0.953790 0.213211 0.224845 H\n0.046210 0.786789 0.724845 H\n0.713211 0.546210 0.474845 H\n0.286789 0.453790 0.974845 H\n0.786789 0.046210 0.275155 H\n0.213211 0.953790 0.775155 H\n0.546210 0.713211 0.525155 H\n0.453790 0.286789 0.025155 H\n0.948112 0.263535 0.146481 H\n0.051888 0.736465 0.646481 H\n0.763535 0.551888 0.396481 H\n0.236465 0.448112 0.896481 H\n0.736465 0.051888 0.353519 H\n0.263535 0.948112 0.853519 H\n0.551888 0.763535 0.603519 H\n0.448112 0.236465 0.103519 H\n0.125586 0.077696 0.253791 H\n0.874414 0.922304 0.753791 H\n0.577696 0.374414 0.503791 H\n0.422304 0.625586 0.003791 H\n0.922304 0.874414 0.246209 H\n0.077696 0.125586 0.746209 H\n0.374414 0.577696 0.496209 H\n0.625586 0.422304 0.996209 H\n0.178841 0.033030 0.181744 H\n0.821159 0.966970 0.681744 H\n0.533030 0.321159 0.431744 H\n0.466970 0.678841 0.931744 H\n0.966970 0.821159 0.318256 H\n0.033030 0.178841 0.818256 H\n0.321159 0.533030 0.568256 H\n0.678841 0.466970 0.068256 H\n0.042209 0.042349 0.189907 H\n0.957791 0.957651 0.689907 H\n0.542349 0.457791 0.439907 H\n0.457651 0.542209 0.939907 H\n0.957651 0.957791 0.310093 H\n0.042349 0.042209 0.810093 H\n0.457791 0.542349 0.560093 H\n0.542209 0.457651 0.060093 H\n0.308067 0.383021 0.426243 H\n0.691933 0.616979 0.926243 H\n0.883021 0.191933 0.676243 H\n0.116979 0.808067 0.176243 H\n0.616979 0.691933 0.073757 H\n0.383021 0.308067 0.573757 H\n0.191933 0.883021 0.323757 H\n0.808067 0.116979 0.823757 H\n0.204086 0.300699 0.406871 H\n0.795914 0.699301 0.906871 H\n0.800699 0.295914 0.656871 H\n0.199301 0.704086 0.156871 H\n0.699301 0.795914 0.093129 H\n0.300699 0.204086 0.593129 H\n0.295914 0.800699 0.343129 H\n0.704086 0.199301 0.843129 H\n0.179343 0.421513 0.443143 H\n0.820657 0.578487 0.943143 H\n0.921513 0.320657 0.693143 H\n0.078487 0.679343 0.193143 H\n0.578487 0.820657 0.056857 H\n0.421513 0.179343 0.556857 H\n0.320657 0.921513 0.306857 H\n0.679343 0.078487 0.806857 H\n0.037058 0.422399 0.347808 H\n0.962942 0.577601 0.847808 H\n0.922399 0.462942 0.597808 H\n0.077601 0.537058 0.097808 H\n0.577601 0.962942 0.152192 H\n0.422399 0.037058 0.652192 H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 H\n0.874599 0.963825 0.901819 H\n0.263494 0.608890 0.369851 H\n0.736506 0.391110 0.869851 H\n0.108890 0.236506 0.619851 H\n0.891110 0.763494 0.119851 H\n0.391110 0.736506 0.130149 H\n0.608890 0.263494 0.630149 H\n0.236506 0.108890 0.380149 H\n0.763494 0.891110 0.880149 H\n0.127704 0.199361 0.088266 C\n0.872296 0.800639 0.588266 C\n0.699361 0.372296 0.338266 C\n0.300639 0.627704 0.838266 C\n0.800639 0.872296 0.411734 C\n0.199361 0.127704 0.911734 C\n0.372296 0.699361 0.661734 C\n0.627704 0.300639 0.161734 C\n0.993632 0.261167 0.190071 C\n0.006368 0.738833 0.690071 C\n0.761167 0.506368 0.440071 C\n0.238833 0.493632 0.940071 C\n0.738833 0.006368 0.309929 C\n0.261167 0.993632 0.809929 C\n0.506368 0.761167 0.559929 C\n0.493632 0.238833 0.059929 C\n0.115867 0.077842 0.202291 C\n0.884133 0.922158 0.702291 C\n0.577842 0.384133 0.452291 C\n0.422158 0.615867 0.952291 C\n0.922158 0.884133 0.297709 C\n0.077842 0.115867 0.797709 C\n0.384133 0.577842 0.547709 C\n0.615867 0.422158 0.047709 C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
},
{
"id": "mp-1201331",
"created_at": "2022-09-04T14:45:58.691149Z",
"structure_string": "Si8 B8 H148 C48 N20\n1.0\n16.768793 0.000000 0.000000\n0.000000 12.465315 0.000000\n-2.888862 0.000000 12.636715\nSi B H C N\n8 8 148 48 20\ndirect\n0.378594 0.476985 0.714026 Si\n0.621406 0.976985 0.785974 Si\n0.621406 0.523015 0.285974 Si\n0.378594 0.023015 0.214026 Si\n0.184642 0.215906 0.663423 Si\n0.815357 0.715906 0.836577 Si\n0.815357 0.784094 0.336577 Si\n0.184642 0.284094 0.163423 Si\n0.209689 0.448749 0.702164 B\n0.790311 0.948749 0.797836 B\n0.790311 0.551251 0.297836 B\n0.209689 0.051251 0.202164 B\n0.265380 0.640404 0.720895 B\n0.734620 0.140404 0.779105 B\n0.734620 0.359596 0.279105 B\n0.265380 0.859596 0.220895 B\n0.251236 0.352542 0.595402 H\n0.748764 0.852542 0.904598 H\n0.748764 0.647458 0.404598 H\n0.251236 0.147458 0.095402 H\n0.112005 0.608258 0.527195 H\n0.887995 0.108258 0.972805 H\n0.887995 0.391742 0.472805 H\n0.112005 0.891742 0.027195 H\n0.172007 0.699498 0.470542 H\n0.827993 0.199498 0.029458 H\n0.827993 0.300502 0.529458 H\n0.172007 0.800502 0.970542 H\n0.214382 0.574172 0.522739 H\n0.785618 0.074172 0.977261 H\n0.785618 0.425828 0.477261 H\n0.214382 0.925828 0.022739 H\n0.169689 0.852435 0.597777 H\n0.830311 0.352435 0.902223 H\n0.830311 0.147565 0.402223 H\n0.169689 0.647565 0.097777 H\n0.093509 0.770054 0.632595 H\n0.906491 0.270054 0.867405 H\n0.906491 0.229946 0.367405 H\n0.093509 0.729946 0.132595 H\n0.177241 0.815011 0.732774 H\n0.822759 0.315011 0.767226 H\n0.822759 0.184989 0.267226 H\n0.177241 0.684989 0.232774 H\n0.104576 0.625045 0.793910 H\n0.895424 0.125045 0.706090 H\n0.895424 0.374955 0.206090 H\n0.104576 0.874955 0.293910 H\n0.103424 0.517267 0.883607 H\n0.896576 0.017267 0.616393 H\n0.896576 0.482733 0.116393 H\n0.103424 0.982733 0.383607 H\n0.198445 0.571046 0.868830 H\n0.801555 0.071046 0.631170 H\n0.801555 0.428954 0.131170 H\n0.198445 0.928954 0.368830 H\n0.249773 0.043162 0.629252 H\n0.750227 0.543162 0.870748 H\n0.750227 0.956838 0.370748 H\n0.249773 0.456838 0.129252 H\n0.267128 0.143467 0.540499 H\n0.732872 0.643467 0.959501 H\n0.732872 0.856533 0.459501 H\n0.267128 0.356533 0.040499 H\n0.326501 0.141396 0.672466 H\n0.673499 0.641396 0.827534 H\n0.673499 0.858604 0.327534 H\n0.326501 0.358604 0.172466 H\n0.301384 0.871001 0.844394 H\n0.698616 0.371001 0.655606 H\n0.698616 0.128999 0.155606 H\n0.301384 0.628999 0.344394 H\n0.397631 0.830558 0.821746 H\n0.602369 0.330558 0.678254 H\n0.602369 0.169442 0.178254 H\n0.397631 0.669442 0.321746 H\n0.312240 0.842551 0.712937 H\n0.687760 0.342551 0.787063 H\n0.687760 0.157449 0.287063 H\n0.312240 0.657449 0.212937 H\n0.078057 0.083771 0.586340 H\n0.921943 0.583771 0.913660 H\n0.921943 0.916229 0.413660 H\n0.078057 0.416229 0.086340 H\n0.029835 0.208558 0.596506 H\n0.970165 0.708558 0.903494 H\n0.970165 0.791442 0.403494 H\n0.029835 0.291442 0.096506 H\n0.082616 0.187138 0.493642 H\n0.917384 0.687138 0.006358 H\n0.917384 0.812862 0.506358 H\n0.082616 0.312862 0.993642 H\n0.447954 0.417452 0.575275 H\n0.552046 0.917452 0.924725 H\n0.552046 0.582548 0.424725 H\n0.447954 0.082548 0.075275 H\n0.369025 0.325168 0.579501 H\n0.630975 0.825168 0.920499 H\n0.630975 0.674832 0.420499 H\n0.369025 0.174832 0.079501 H\n0.345850 0.451708 0.515178 H\n0.654150 0.951708 0.984822 H\n0.654150 0.548292 0.484822 H\n0.345850 0.048292 0.015178 H\n0.034040 0.378771 0.752897 H\n0.965960 0.878771 0.747103 H\n0.965960 0.621229 0.247103 H\n0.034040 0.121229 0.252897 H\n0.013994 0.496236 0.673511 H\n0.986006 0.996236 0.826489 H\n0.986006 0.503764 0.326489 H\n0.013994 0.003764 0.173511 H\n0.060175 0.383195 0.626372 H\n0.939825 0.883195 0.873628 H\n0.939825 0.616805 0.373628 H\n0.060175 0.116805 0.126372 H\n0.466199 0.630836 0.802980 H\n0.533801 0.130836 0.697020 H\n0.533801 0.369164 0.197020 H\n0.466199 0.869164 0.302980 H\n0.512219 0.557566 0.714369 H\n0.487781 0.057566 0.785631 H\n0.487781 0.442434 0.285631 H\n0.512219 0.942434 0.214369 H\n0.434485 0.652299 0.664258 H\n0.565515 0.152299 0.835742 H\n0.565515 0.347701 0.335742 H\n0.434485 0.847701 0.164258 H\n0.477665 0.348079 0.819344 H\n0.522335 0.848079 0.680656 H\n0.522335 0.651921 0.180656 H\n0.477665 0.151921 0.319344 H\n0.422920 0.417202 0.901602 H\n0.577080 0.917202 0.598398 H\n0.577080 0.582798 0.098398 H\n0.422920 0.082798 0.401602 H\n0.376138 0.309239 0.820312 H\n0.623862 0.809239 0.679688 H\n0.623862 0.690761 0.179688 H\n0.376138 0.190761 0.320312 H\n0.412590 0.675232 0.934971 H\n0.587410 0.175232 0.565029 H\n0.587410 0.324768 0.065029 H\n0.412590 0.824768 0.434971 H\n0.319580 0.706640 0.972008 H\n0.680420 0.206640 0.527992 H\n0.680420 0.293360 0.027992 H\n0.319580 0.793360 0.472008 H\n0.332460 0.578357 0.916437 H\n0.667540 0.078357 0.583563 H\n0.667540 0.421643 0.083563 H\n0.332460 0.921643 0.416437 H\n0.133652 0.235337 0.831438 H\n0.866348 0.735337 0.668562 H\n0.866348 0.764663 0.168562 H\n0.133652 0.264663 0.331438 H\n0.169914 0.104312 0.814543 H\n0.830086 0.604312 0.685457 H\n0.830086 0.895688 0.185457 H\n0.169914 0.395688 0.314543 H\n0.240427 0.209749 0.859569 H\n0.759573 0.709749 0.640431 H\n0.759573 0.790251 0.140431 H\n0.240427 0.290251 0.359569 H\n0.174584 0.640483 0.534920 C\n0.825416 0.140483 0.965080 C\n0.825416 0.359517 0.465080 C\n0.174584 0.859517 0.034920 C\n0.159997 0.786537 0.650915 C\n0.840003 0.286537 0.849085 C\n0.840003 0.213463 0.349085 C\n0.159997 0.713463 0.150915 C\n0.136427 0.550425 0.825938 C\n0.863573 0.050425 0.674062 C\n0.863573 0.449575 0.174062 C\n0.136427 0.949575 0.325938 C\n0.264731 0.128597 0.623468 C\n0.735269 0.628597 0.876532 C\n0.735269 0.871403 0.376532 C\n0.264731 0.371403 0.123468 C\n0.330902 0.817417 0.795787 C\n0.669098 0.317417 0.704213 C\n0.669098 0.182583 0.204213 C\n0.330902 0.682583 0.295787 C\n0.084026 0.171106 0.577420 C\n0.915974 0.671106 0.922580 C\n0.915974 0.828894 0.422580 C\n0.084026 0.328894 0.077420 C\n0.384283 0.411032 0.583952 C\n0.615717 0.911032 0.916048 C\n0.615717 0.588968 0.416048 C\n0.384283 0.088968 0.083952 C\n0.058254 0.430109 0.697214 C\n0.941746 0.930109 0.802786 C\n0.941746 0.569891 0.302786 C\n0.058254 0.069891 0.197214 C\n0.453930 0.590942 0.725666 C\n0.546070 0.090942 0.774334 C\n0.546070 0.409058 0.274334 C\n0.453930 0.909058 0.225666 C\n0.417023 0.378704 0.823953 C\n0.582977 0.878704 0.676047 C\n0.582977 0.621296 0.176047 C\n0.417023 0.121296 0.323953 C\n0.345463 0.664214 0.911841 C\n0.654537 0.164214 0.588159 C\n0.654537 0.335786 0.088159 C\n0.345463 0.835786 0.411841 C\n0.181913 0.190203 0.805440 C\n0.818087 0.690203 0.694560 C\n0.818087 0.809797 0.194560 C\n0.181913 0.309797 0.305440 C\n0.279397 0.523396 0.716891 N\n0.720603 0.023396 0.783109 N\n0.720603 0.476604 0.283109 N\n0.279397 0.976604 0.216891 N\n0.205584 0.690474 0.637303 N\n0.794416 0.190474 0.862697 N\n0.794416 0.309526 0.362697 N\n0.205584 0.809526 0.137303 N\n0.138834 0.472551 0.743570 N\n0.861166 0.972551 0.756430 N\n0.861166 0.527449 0.256430 N\n0.138834 0.027449 0.243570 N\n0.211461 0.349003 0.644314 N\n0.788539 0.849003 0.855686 N\n0.788539 0.650997 0.355686 N\n0.211461 0.150997 0.144314 N\n0.311446 0.705077 0.806373 N\n0.688554 0.205077 0.693627 N\n0.688554 0.294923 0.193627 N\n0.311446 0.794923 0.306373 N\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8279304949592635,
"density_atomic": 0.08783118308875906,
"volume": 2641.430888680494,
"volume_molar": 6.856495094588718,
"formula_full": "Si8 B8 H148 C48 N20",
"formula_reduced": "Si2B2H37C12N5",
"formula_anonymous": "A2B2C5D12E37",
"energy": -1275.39193213,
"energy_per_atom": -5.497379017801724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1268.17193213,
"band_gap": 3.2505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.086593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.837000Z",
"spacegroup": 14
},
{
"id": "mp-1202312",
"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 H\n0.562370 0.664416 0.049510 H\n0.364773 0.078248 0.489753 H\n0.364773 0.421752 0.989753 H\n0.635227 0.921752 0.510247 H\n0.635227 0.578248 0.010247 H\n0.510440 0.111656 0.543646 H\n0.510440 0.388344 0.043646 H\n0.489560 0.888344 0.456354 H\n0.489560 0.611656 0.956354 H\n0.561345 0.345760 0.609215 H\n0.561345 0.154240 0.109215 H\n0.438655 0.654240 0.390785 H\n0.438655 0.845760 0.890785 H\n0.440524 0.428763 0.580211 H\n0.440524 0.071237 0.080211 H\n0.559476 0.571237 0.419789 H\n0.559476 0.928763 0.919789 H\n0.490781 0.378205 0.510056 H\n0.490781 0.121795 0.010056 H\n0.509219 0.621795 0.489944 H\n0.509219 0.878205 0.989944 H\n0.256679 0.311222 0.414720 H\n0.256679 0.188778 0.914720 H\n0.743321 0.688778 0.585280 H\n0.743321 0.811222 0.085280 H\n0.204587 0.366386 0.482655 H\n0.204587 0.133614 0.982655 H\n0.795413 0.633614 0.517345 H\n0.795413 0.866386 0.017345 H\n0.167168 0.239525 0.450399 H\n0.167168 0.260475 0.950399 H\n0.832832 0.760475 0.549601 H\n0.832832 0.739525 0.049601 H\n0.393605 0.140843 0.821295 H\n0.393605 0.359157 0.321295 H\n0.606395 0.859157 0.178705 H\n0.606395 0.640843 0.678705 H\n0.489387 0.244132 0.828478 H\n0.489387 0.255868 0.328478 H\n0.510613 0.755868 0.171522 H\n0.510613 0.744132 0.671522 H\n0.545252 0.119982 0.853513 H\n0.545252 0.380018 0.353513 H\n0.454748 0.880018 0.146487 H\n0.454748 0.619982 0.646487 H\n0.632277 0.255168 0.726755 H\n0.632277 0.244832 0.226755 H\n0.367723 0.744832 0.273245 H\n0.367723 0.755168 0.773245 H\n0.626995 0.157545 0.659568 H\n0.626995 0.342455 0.159568 H\n0.373005 0.842455 0.340432 H\n0.373005 0.657545 0.840432 H\n0.678584 0.131360 0.760087 H\n0.678584 0.368640 0.260087 H\n0.321416 0.868640 0.239913 H\n0.321416 0.631360 0.739913 H\n0.514219 0.956751 0.736354 H\n0.514219 0.543249 0.236354 H\n0.485781 0.043249 0.263646 H\n0.485781 0.456751 0.763646 H\n0.450158 0.979306 0.635424 H\n0.450158 0.520694 0.135424 H\n0.549842 0.020694 0.364576 H\n0.549842 0.479306 0.864576 H\n0.362799 0.973158 0.693114 H\n0.362799 0.526842 0.193114 H\n0.637201 0.026842 0.306886 H\n0.637201 0.473158 0.806886 H\n0.079249 0.330466 0.556673 H\n0.079249 0.169534 0.056673 H\n0.920751 0.669534 0.443327 H\n0.920751 0.830466 0.943327 H\n0.215645 0.422185 0.802904 H\n0.215645 0.077815 0.302904 H\n0.784355 0.577815 0.197096 H\n0.784355 0.922185 0.697096 H\n0.277527 0.409041 0.731255 H\n0.277527 0.090959 0.231255 H\n0.722473 0.590959 0.268745 H\n0.722473 0.909041 0.768745 H\n0.255005 0.299753 0.780631 H\n0.255005 0.200247 0.280631 H\n0.744995 0.700247 0.219369 H\n0.744995 0.799753 0.719369 H\n0.982297 0.369581 0.783527 H\n0.982297 0.130419 0.283527 H\n0.017703 0.630419 0.216473 H\n0.017703 0.869581 0.716473 H\n0.002831 0.241942 0.760722 H\n0.002831 0.258058 0.260722 H\n0.997169 0.758058 0.239278 H\n0.997169 0.741942 0.739278 H\n0.883259 0.313407 0.698811 H\n0.883259 0.186593 0.198811 H\n0.116741 0.686593 0.301189 H\n0.116741 0.813407 0.801189 H\n0.934276 0.505310 0.613630 H\n0.934276 0.994690 0.113630 H\n0.065724 0.494690 0.386370 H\n0.065724 0.005310 0.886370 H\n0.074495 0.520865 0.610760 H\n0.074495 0.979135 0.110760 H\n0.925505 0.479135 0.389240 H\n0.925505 0.020865 0.889240 H\n0.049471 0.547461 0.696862 H\n0.049471 0.952539 0.196862 H\n0.950529 0.452539 0.303138 H\n0.950529 0.047461 0.803138 H\n0.808170 0.175082 0.399796 H\n0.808170 0.324918 0.899796 H\n0.191830 0.824918 0.600204 H\n0.191830 0.675082 0.100204 H\n0.952000 0.129966 0.436596 H\n0.952000 0.370034 0.936596 H\n0.048000 0.870034 0.563404 H\n0.048000 0.629966 0.063404 H\n0.923168 0.257839 0.405340 H\n0.923168 0.242161 0.905340 H\n0.076832 0.742161 0.594660 H\n0.076832 0.757839 0.094660 H\n0.813223 0.402764 0.487323 H\n0.813223 0.097236 0.987323 H\n0.186777 0.597236 0.512677 H\n0.186777 0.902764 0.012677 H\n0.789519 0.367803 0.572737 H\n0.789519 0.132197 0.072737 H\n0.210481 0.632197 0.427263 H\n0.210481 0.867803 0.927263 H\n0.708823 0.309251 0.483186 H\n0.708823 0.190749 0.983186 H\n0.291177 0.690749 0.516814 H\n0.291177 0.809251 0.016814 H\n0.769691 0.098610 0.539240 H\n0.769691 0.401390 0.039240 H\n0.230309 0.901390 0.460760 H\n0.230309 0.598610 0.960760 H\n0.852316 0.140572 0.634660 H\n0.852316 0.359428 0.134660 H\n0.147684 0.859428 0.365340 H\n0.147684 0.640572 0.865340 H\n0.914440 0.057713 0.585398 H\n0.914440 0.442287 0.085398 H\n0.085560 0.942287 0.414602 H\n0.085560 0.557713 0.914602 H\n0.347190 0.217097 0.638019 C\n0.347190 0.282903 0.138019 C\n0.652810 0.782903 0.361981 C\n0.652810 0.717097 0.861981 C\n0.427197 0.140834 0.504355 C\n0.427197 0.359166 0.004355 C\n0.572803 0.859166 0.495645 C\n0.572803 0.640834 0.995645 C\n0.477042 0.360735 0.563947 C\n0.477042 0.139265 0.063947 C\n0.522958 0.639265 0.436053 C\n0.522958 0.860735 0.936053 C\n0.237035 0.295790 0.466789 C\n0.237035 0.204210 0.966789 C\n0.762965 0.704210 0.533211 C\n0.762965 0.795790 0.033211 C\n0.473022 0.163841 0.813272 C\n0.473022 0.336159 0.313272 C\n0.526978 0.836159 0.186728 C\n0.526978 0.663841 0.686728 C\n0.614019 0.174669 0.713570 C\n0.614019 0.325331 0.213570 C\n0.385981 0.825331 0.286430 C\n0.385981 0.674669 0.786430 C\n0.445829 0.999114 0.691750 C\n0.445829 0.500886 0.191750 C\n0.554171 0.000886 0.308250 C\n0.554171 0.499114 0.808250 C\n0.055871 0.279040 0.595703 C\n0.055871 0.220960 0.095703 C\n0.944129 0.720960 0.404297 C\n0.944129 0.779040 0.904297 C\n0.219204 0.373139 0.755801 C\n0.219204 0.126861 0.255801 C\n0.780796 0.626861 0.244199 C\n0.780796 0.873139 0.744199 C\n0.974876 0.317223 0.735886 C\n0.974876 0.182777 0.235886 C\n0.025124 0.682777 0.264114 C\n0.025124 0.817223 0.764114 C\n0.026718 0.495900 0.646975 C\n0.026718 0.004100 0.146975 C\n0.973282 0.504100 0.353025 C\n0.973282 0.995900 0.853025 C\n0.897481 0.195901 0.435071 C\n0.897481 0.304099 0.935071 C\n0.102519 0.804099 0.564929 C\n0.102519 0.695901 0.064929 C\n0.794423 0.338960 0.518684 C\n0.794423 0.161040 0.018684 C\n0.205577 0.661040 0.481316 C\n0.205577 0.838960 0.981316 C\n0.856151 0.122566 0.577998 C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"Sb",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sb-Si",
"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
"volume": 2849.022892744803,
"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
"formula_reduced": "Si4SbH38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -1193.5166865899998,
"energy_per_atom": -5.144468476681034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.06068659,
"band_gap": 3.4978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.256875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 14
},
{
"id": "mp-1195375",
"created_at": "2022-09-04T14:39:40.008631Z",
"structure_string": "Na54 Yb18 Si36 O126\n1.0\n0.000927 0.001606 -13.982241\n-8.253109 -14.294805 0.002197\n-8.252109 14.294228 -0.001099\nNa Yb Si O\n54 18 36 126\ndirect\n0.263793 0.342015 0.339430 Na\n0.263827 0.997375 0.657937 Na\n0.263756 0.660640 0.002560 Na\n0.763793 0.002586 0.660570 Na\n0.763826 0.339438 0.342063 Na\n0.763756 0.658080 0.997440 Na\n0.095783 0.232140 0.452693 Na\n0.095728 0.220630 0.767897 Na\n0.095788 0.547480 0.779518 Na\n0.595783 0.779448 0.547307 Na\n0.595728 0.452733 0.232103 Na\n0.595788 0.767962 0.220482 Na\n0.080172 0.543839 0.107730 Na\n0.080196 0.563970 0.456181 Na\n0.080160 0.892206 0.436063 Na\n0.580172 0.436109 0.892270 Na\n0.580196 0.107789 0.543819 Na\n0.580160 0.456143 0.563937 Na\n0.246166 0.004348 0.325498 Na\n0.246100 0.321173 0.995615 Na\n0.246010 0.674507 0.678946 Na\n0.746166 0.678850 0.674502 Na\n0.746100 0.325558 0.004385 Na\n0.746010 0.995561 0.321054 Na\n0.421452 0.233026 0.109444 Na\n0.421446 0.876445 0.767028 Na\n0.421510 0.890468 0.123555 Na\n0.921452 0.123582 0.890556 Na\n0.921446 0.109418 0.232972 Na\n0.921510 0.766913 0.876445 Na\n0.098565 0.216679 0.104099 Na\n0.098668 0.887299 0.783420 Na\n0.098620 0.895807 0.112426 Na\n0.598565 0.112581 0.895901 Na\n0.598668 0.103879 0.216580 Na\n0.598620 0.783380 0.887574 Na\n0.417236 0.554247 0.110647 Na\n0.417173 0.556412 0.445780 Na\n0.417165 0.889345 0.443536 Na\n0.917236 0.443599 0.889353 Na\n0.917173 0.110632 0.554220 Na\n0.917165 0.445810 0.556464 Na\n0.414967 0.241547 0.439618 Na\n0.414988 0.198047 0.758476 Na\n0.415011 0.560467 0.802002 Na\n0.914967 0.801929 0.560382 Na\n0.914988 0.439571 0.241524 Na\n0.915011 0.758465 0.197998 Na\n0.002571 0.333383 0.666732 Na\n0.502571 0.666651 0.333268 Na\n0.508250 0.333338 0.666700 Na\n0.008250 0.666638 0.333300 Na\n0.497753 0.999910 0.000007 Na\n0.997753 0.999903 0.999993 Na\n0.499586 0.007558 0.328325 Yb\n0.499551 0.320778 0.992423 Yb\n0.499560 0.671622 0.679212 Yb\n0.999586 0.679233 0.671675 Yb\n0.999551 0.328355 0.007577 Yb\n0.999560 0.992410 0.320788 Yb\n0.016070 0.339887 0.345726 Yb\n0.016081 0.005839 0.660065 Yb\n0.016158 0.654343 0.994130 Yb\n0.516070 0.994161 0.654274 Yb\n0.516081 0.345774 0.339935 Yb\n0.516158 0.660213 0.005870 Yb\n0.246872 0.333318 0.666643 Yb\n0.746872 0.666675 0.333357 Yb\n0.254893 0.666672 0.333320 Yb\n0.754893 0.333352 0.666680 Yb\n0.247225 0.999911 0.999954 Yb\n0.747225 0.999957 0.000046 Yb\n0.149222 0.119865 0.230717 Si\n0.149315 0.110846 0.880085 Si\n0.149276 0.769222 0.889172 Si\n0.649222 0.889148 0.769283 Si\n0.649315 0.230761 0.119915 Si\n0.649276 0.880050 0.110828 Si\n0.366654 0.127356 0.219261 Si\n0.366608 0.091890 0.872597 Si\n0.366723 0.780734 0.908176 Si\n0.866654 0.908095 0.780739 Si\n0.866608 0.219293 0.127403 Si\n0.866723 0.872558 0.091824 Si\n0.147066 0.105230 0.545214 Si\n0.147243 0.440037 0.894721 Si\n0.147209 0.454729 0.559978 Si\n0.647066 0.560015 0.454786 Si\n0.647243 0.545317 0.105279 Si\n0.647209 0.894750 0.440022 Si\n0.361184 0.109715 0.543368 Si\n0.361163 0.433740 0.890267 Si\n0.361124 0.456672 0.566360 Si\n0.861184 0.566348 0.456632 Si\n0.861163 0.543473 0.109733 Si\n0.861124 0.890312 0.433640 Si\n0.147062 0.443408 0.222492 Si\n0.147033 0.779075 0.556591 Si\n0.146999 0.777504 0.220909 Si\n0.647062 0.220917 0.777508 Si\n0.647033 0.222484 0.443409 Si\n0.646999 0.556595 0.779091 Si\n0.362465 0.442998 0.214604 Si\n0.362504 0.771565 0.556998 Si\n0.362536 0.785382 0.228400 Si\n0.862465 0.228393 0.785396 Si\n0.862504 0.214566 0.443002 Si\n0.862536 0.556981 0.771600 Si\n0.262340 0.116049 0.264064 O\n0.262365 0.148001 0.883935 O\n0.262391 0.735917 0.852021 O\n0.762340 0.851986 0.735936 O\n0.762365 0.264066 0.116065 O\n0.762391 0.883896 0.147979 O\n0.135460 0.040593 0.120730 O\n0.135438 0.080027 0.959354 O\n0.135508 0.879292 0.919868 O\n0.635460 0.919862 0.879270 O\n0.635438 0.120673 0.040646 O\n0.635508 0.959423 0.080132 O\n0.123551 0.223509 0.247108 O\n0.123498 0.023533 0.776424 O\n0.123622 0.752898 0.976412 O\n0.623551 0.976401 0.752892 O\n0.623498 0.247109 0.223576 O\n0.623622 0.776486 0.023588 O\n0.084953 0.097383 0.299565 O\n0.085002 0.202253 0.902660 O\n0.085095 0.700439 0.797785 O\n0.584953 0.797819 0.700435 O\n0.585002 0.299593 0.097340 O\n0.585095 0.902653 0.202215 O\n0.355531 0.103404 0.111337 O\n0.355482 0.007919 0.896564 O\n0.355570 0.888607 0.992125 O\n0.855531 0.992067 0.888664 O\n0.855482 0.111355 0.103436 O\n0.855570 0.896483 0.007875 O\n0.398325 0.236897 0.283772 O\n0.398336 0.046870 0.763113 O\n0.398353 0.716218 0.953122 O\n0.898325 0.953126 0.716228 O\n0.898336 0.283757 0.236887 O\n0.898353 0.763096 0.046878 O\n0.442080 0.057902 0.229695 O\n0.442147 0.171848 0.942102 O\n0.442116 0.770289 0.828237 O\n0.942080 0.828207 0.770305 O\n0.942147 0.229746 0.057898 O\n0.942116 0.942052 0.171763 O\n0.253933 0.069548 0.491335 O\n0.253913 0.421826 0.930470 O\n0.253915 0.508639 0.578216 O\n0.753933 0.578213 0.508665 O\n0.753913 0.491356 0.069530 O\n0.753915 0.930423 0.421784 O\n0.066127 0.049144 0.465298 O\n0.066019 0.416140 0.950918 O\n0.066014 0.534735 0.583897 O\n0.566127 0.583846 0.534702 O\n0.566019 0.465222 0.049082 O\n0.566014 0.950838 0.416103 O\n0.133858 0.216887 0.585561 O\n0.133793 0.368659 0.783094 O\n0.133775 0.414427 0.631400 O\n0.633858 0.631325 0.414439 O\n0.633793 0.585565 0.216906 O\n0.633775 0.783027 0.368600 O\n0.140332 0.076463 0.626137 O\n0.140358 0.549698 0.923485 O\n0.140318 0.373849 0.450328 O\n0.640332 0.450326 0.373863 O\n0.640358 0.626213 0.076515 O\n0.640318 0.923520 0.549672 O\n0.427742 0.114965 0.465132 O\n0.427727 0.350123 0.884998 O\n0.427703 0.534816 0.649881 O\n0.927742 0.649833 0.534868 O\n0.927727 0.465125 0.115002 O\n0.927703 0.884934 0.350119 O\n0.351692 0.212447 0.636958 O\n0.351711 0.424574 0.787592 O\n0.351624 0.362954 0.575448 O\n0.851692 0.575488 0.363042 O\n0.851711 0.636981 0.212408 O\n0.851624 0.787505 0.424552 O\n0.402798 0.036283 0.574181 O\n0.402849 0.537897 0.963693 O\n0.402811 0.425808 0.462085 O\n0.902798 0.462102 0.425819 O\n0.902849 0.574203 0.036307 O\n0.902811 0.963723 0.537915 O\n0.256869 0.422131 0.250571 O\n0.256893 0.828489 0.577892 O\n0.256877 0.749388 0.171515 O\n0.756869 0.171560 0.749429 O\n0.756893 0.250597 0.422108 O\n0.756877 0.577873 0.828485 O\n0.125230 0.365025 0.113497 O\n0.125262 0.748511 0.634962 O\n0.125257 0.886437 0.251468 O\n0.625230 0.251528 0.886503 O\n0.625262 0.113548 0.365038 O\n0.625257 0.634969 0.748532 O\n0.144750 0.549762 0.238807 O\n0.144768 0.689126 0.450263 O\n0.144718 0.761146 0.310878 O\n0.644750 0.310954 0.761193 O\n0.644768 0.238863 0.549737 O\n0.644718 0.450268 0.689122 O\n0.071918 0.437762 0.295157 O\n0.071932 0.857399 0.562236 O\n0.071958 0.704861 0.142574 O\n0.571918 0.142605 0.704843 O\n0.571932 0.295163 0.437764 O\n0.571958 0.562287 0.857426 O\n0.374279 0.373776 0.101862 O\n0.374223 0.728117 0.626212 O\n0.374273 0.898082 0.271868 O\n0.874279 0.271914 0.898138 O\n0.874223 0.101905 0.373788 O\n0.874273 0.626214 0.728132 O\n0.367846 0.552588 0.241890 O\n0.367798 0.689359 0.447460 O\n0.367817 0.758096 0.310628 O\n0.867846 0.310698 0.758110 O\n0.867799 0.241899 0.552540 O\n0.867817 0.447468 0.689372 O\n0.443667 0.424362 0.274634 O\n0.443670 0.850265 0.575627 O\n0.443650 0.725396 0.149737 O\n0.943667 0.149729 0.725366 O\n0.943670 0.274638 0.424373 O\n0.943650 0.575659 0.850263 O\n",
"nsites": 234,
"nelements": 4,
"elements": [
"Na",
"Yb",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Yb",
"density": 3.7164171193946443,
"density_atomic": 0.07093300310419995,
"volume": 3298.887538375558,
"volume_molar": 8.489899618592954,
"formula_full": "Na54 Yb18 Si36 O126",
"formula_reduced": "Na3YbSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -1573.39376267,
"energy_per_atom": -6.723904968675213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.83176267,
"band_gap": 0.0069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 17.9999787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.987000Z",
"spacegroup": 159
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
"structure_string": "Si26 H156 C52\n1.0\n10.184775 -0.025598 2.019963\n4.330549 15.478292 3.926019\n-0.042777 -0.031015 17.940112\nSi H C\n26 156 52\ndirect\n0.751911 0.612744 0.729369 Si\n0.248089 0.387256 0.270631 Si\n0.786662 0.707393 0.802509 Si\n0.213338 0.292607 0.197491 Si\n0.720168 0.852352 0.731728 Si\n0.279832 0.147648 0.268272 Si\n0.610325 0.839006 0.631894 Si\n0.389675 0.160994 0.368106 Si\n0.556646 0.703789 0.669881 Si\n0.443354 0.296211 0.330119 Si\n0.715651 0.474408 0.797518 Si\n0.284349 0.525592 0.202482 Si\n0.894551 0.340684 0.812402 Si\n0.105449 0.659316 0.187598 Si\n0.096200 0.351133 0.847884 Si\n0.903800 0.648867 0.152116 Si\n0.814334 0.237118 0.914516 Si\n0.185666 0.762882 0.085484 Si\n0.952744 0.279552 0.698816 Si\n0.047256 0.720448 0.301184 Si\n0.911115 0.908687 0.675055 Si\n0.088885 0.091313 0.324945 Si\n0.573276 0.950880 0.810579 Si\n0.426724 0.049120 0.189421 Si\n0.497081 0.666373 0.562348 Si\n0.502919 0.333627 0.437652 Si\n0.930868 0.660533 0.627219 H\n0.069132 0.339467 0.372781 H\n0.994031 0.552503 0.674430 H\n0.005969 0.447497 0.325570 H\n0.884655 0.575705 0.602648 H\n0.115345 0.424295 0.397352 H\n0.694079 0.745944 0.933255 H\n0.305921 0.254056 0.066745 H\n0.574418 0.709027 0.900426 H\n0.425582 0.290973 0.099574 H\n0.721931 0.634069 0.936152 H\n0.278069 0.365931 0.063848 H\n0.999582 0.615578 0.857348 H\n0.000418 0.384422 0.142652 H\n0.044085 0.677462 0.766009 H\n0.955915 0.322538 0.233991 H\n0.985626 0.726741 0.848630 H\n0.014374 0.273259 0.151370 H\n0.767187 0.896938 0.519950 H\n0.232813 0.103062 0.480050 H\n0.816626 0.782119 0.539078 H\n0.183374 0.217881 0.460922 H\n0.672557 0.839417 0.490664 H\n0.327443 0.160583 0.509336 H\n0.409469 0.925902 0.563843 H\n0.590531 0.074098 0.436157 H\n0.373430 0.937109 0.662579 H\n0.626570 0.062891 0.337421 H\n0.481976 0.993726 0.596417 H\n0.518024 0.006274 0.403583 H\n0.564180 0.440556 0.920871 H\n0.435820 0.559444 0.079129 H\n0.689395 0.484639 0.938846 H\n0.310605 0.515361 0.061154 H\n0.546684 0.553078 0.893394 H\n0.453316 0.446922 0.106606 H\n0.493178 0.505033 0.748056 H\n0.506822 0.494967 0.251944 H\n0.626319 0.449961 0.684520 H\n0.373681 0.550039 0.315480 H\n0.565405 0.392176 0.774692 H\n0.434595 0.607824 0.225308 H\n0.972343 0.482671 0.904801 H\n0.027657 0.517329 0.095199 H\n0.012431 0.390797 0.979183 H\n0.987569 0.609203 0.020817 H\n0.142135 0.440335 0.927733 H\n0.857865 0.559665 0.072267 H\n0.296528 0.403552 0.783824 H\n0.703472 0.596448 0.216176 H\n0.246241 0.355729 0.719182 H\n0.753759 0.644271 0.280818 H\n0.155043 0.461681 0.733398 H\n0.844957 0.538319 0.266602 H\n0.305342 0.252224 0.898158 H\n0.694658 0.747776 0.101842 H\n0.161006 0.218060 0.949941 H\n0.838994 0.781940 0.050059 H\n0.227749 0.195065 0.855688 H\n0.772251 0.804935 0.144312 H\n0.916611 0.254855 0.023698 H\n0.083389 0.745145 0.976302 H\n0.746878 0.321912 0.022025 H\n0.253122 0.678088 0.977975 H\n0.777060 0.209166 0.058402 H\n0.222940 0.790834 0.941598 H\n0.884553 0.079779 0.962112 H\n0.115447 0.920221 0.037888 H\n0.925606 0.100924 0.859936 H\n0.074394 0.899076 0.140064 H\n0.031815 0.115311 0.919837 H\n0.968185 0.884689 0.080163 H\n0.559907 0.296062 0.916667 H\n0.440093 0.703938 0.083333 H\n0.627430 0.220977 0.853038 H\n0.372570 0.779023 0.146962 H\n0.607372 0.183968 0.954966 H\n0.392628 0.816032 0.045034 H\n0.207652 0.216847 0.691205 H\n0.792348 0.783153 0.308795 H\n0.121512 0.143858 0.754552 H\n0.878488 0.856142 0.245448 H\n0.129854 0.156690 0.652676 H\n0.870146 0.843310 0.347324 H\n0.841223 0.210271 0.631473 H\n0.158777 0.789729 0.368527 H\n0.813257 0.172244 0.732908 H\n0.186743 0.827756 0.267092 H\n0.714923 0.275179 0.690933 H\n0.285077 0.724821 0.309067 H\n0.875342 0.412461 0.600126 H\n0.124658 0.587539 0.399874 H\n0.051375 0.392717 0.606499 H\n0.948625 0.607283 0.393501 H\n0.996931 0.329565 0.557271 H\n0.003069 0.670435 0.442729 H\n0.078297 0.959977 0.719329 H\n0.921703 0.040023 0.280671 H\n0.920269 0.985344 0.779434 H\n0.079731 0.014656 0.220566 H\n0.028819 0.878517 0.793423 H\n0.971181 0.121483 0.206577 H\n0.950249 0.036957 0.579886 H\n0.049751 0.963043 0.420114 H\n0.826963 0.999792 0.551563 H\n0.173037 0.000208 0.448437 H\n0.779322 0.061545 0.625913 H\n0.220678 0.938455 0.374087 H\n0.084847 0.768401 0.659127 H\n0.915153 0.231599 0.340873 H\n0.023035 0.823342 0.569708 H\n0.976965 0.176658 0.430292 H\n0.141761 0.858473 0.604830 H\n0.858239 0.141527 0.395170 H\n0.470765 0.107928 0.793821 H\n0.529235 0.892072 0.206179 H\n0.630723 0.087497 0.734855 H\n0.369277 0.912503 0.265145 H\n0.485652 0.074884 0.704413 H\n0.514348 0.925116 0.295587 H\n0.588399 0.004003 0.925543 H\n0.411601 0.995997 0.074457 H\n0.652374 0.890105 0.941700 H\n0.347626 0.109895 0.058300 H\n0.755561 0.956014 0.883552 H\n0.244439 0.043986 0.116448 H\n0.344348 0.933202 0.801438 H\n0.655652 0.066798 0.198562 H\n0.411738 0.865108 0.885672 H\n0.588262 0.134892 0.114327 H\n0.340383 0.977439 0.883296 H\n0.659617 0.022561 0.116704 H\n0.313910 0.767342 0.725954 H\n0.686090 0.232658 0.274046 H\n0.372596 0.656635 0.768309 H\n0.627404 0.343365 0.231691 H\n0.425575 0.736004 0.797502 H\n0.574425 0.263996 0.202498 H\n0.313381 0.613623 0.538519 H\n0.686619 0.386377 0.461481 H\n0.394043 0.540928 0.616484 H\n0.605957 0.459072 0.383516 H\n0.272601 0.639110 0.632249 H\n0.727399 0.360890 0.367751 H\n0.412460 0.742750 0.437954 H\n0.587540 0.257250 0.562046 H\n0.333010 0.805918 0.509798 H\n0.666990 0.194082 0.490202 H\n0.502912 0.803957 0.465749 H\n0.497088 0.196043 0.534251 H\n0.732428 0.627419 0.489716 H\n0.267572 0.372581 0.510284 H\n0.689759 0.533906 0.547659 H\n0.310241 0.466094 0.452341 H\n0.620163 0.582473 0.459587 H\n0.379837 0.417527 0.540413 H\n0.904952 0.599045 0.650586 C\n0.095048 0.400955 0.349414 C\n0.683449 0.698751 0.902312 C\n0.316551 0.301249 0.097688 C\n0.971895 0.678961 0.819526 C\n0.028105 0.321039 0.180474 C\n0.728893 0.839230 0.536702 C\n0.271107 0.160770 0.463298 C\n0.453125 0.932626 0.612538 C\n0.546875 0.067374 0.387462 C\n0.620878 0.489398 0.897362 C\n0.379122 0.510602 0.102638 C\n0.588634 0.453355 0.745620 C\n0.411366 0.546645 0.254380 C\n0.050752 0.422950 0.921999 C\n0.949248 0.577050 0.078001 C\n0.207880 0.397449 0.762616 C\n0.792120 0.602551 0.237384 C\n0.207052 0.243500 0.892167 C\n0.792948 0.756500 0.107833 C\n0.813753 0.258358 0.013769 C\n0.186247 0.741642 0.986231 C\n0.925635 0.123075 0.913079 C\n0.074365 0.876925 0.086921 C\n0.635257 0.234991 0.908709 C\n0.364743 0.765009 0.091291 C\n0.118642 0.191137 0.700156 C\n0.881358 0.808863 0.299844 C\n0.816972 0.229851 0.688186 C\n0.183028 0.770149 0.311814 C\n0.970976 0.361797 0.607418 C\n0.029024 0.638203 0.392582 C\n0.991073 0.935280 0.749537 C\n0.008927 0.064720 0.250463 C\n0.860868 0.011386 0.601521 C\n0.139132 0.988614 0.398479 C\n0.052772 0.831949 0.622378 C\n0.947228 0.168051 0.377622 C\n0.537788 0.065789 0.754753 C\n0.462212 0.934211 0.245247 C\n0.651078 0.949341 0.898349 C\n0.348922 0.050659 0.101651 C\n0.401472 0.928978 0.848442 C\n0.598528 0.071022 0.151558 C\n0.402000 0.717331 0.747850 C\n0.598000 0.282669 0.252150 C\n0.356387 0.609400 0.591241 C\n0.643613 0.390600 0.408759 C\n0.430380 0.764673 0.487532 C\n0.569620 0.235327 0.512468 C\n0.649354 0.595965 0.510269 C\n0.350646 0.404035 0.489731 C\n",
"nsites": 234,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8864346701783447,
"density_atomic": 0.08261454607297472,
"volume": 2832.430983682996,
"volume_molar": 7.289443622531738,
"formula_full": "Si26 H156 C52",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1193.72662967,
"energy_per_atom": -5.101395853290598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.72662967,
"band_gap": 3.5587,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.259000Z",
"spacegroup": 2
},
{
"id": "mp-1197527",
"created_at": "2022-09-04T14:40:03.610546Z",
"structure_string": "Na12 Th40 Be4 F180\n1.0\n11.951332 -0.000000 0.000000\n-0.000000 11.951332 0.000000\n-0.000000 0.000000 23.668266\nNa Th Be F\n12 40 4 180\ndirect\n0.750000 0.750000 0.553719 Na\n0.750000 0.750000 0.053719 Na\n0.250000 0.250000 0.446281 Na\n0.250000 0.250000 0.946281 Na\n0.585037 0.585037 0.301291 Na\n0.585037 0.914963 0.801291 Na\n0.914963 0.585037 0.801291 Na\n0.914963 0.914963 0.301291 Na\n0.414963 0.414963 0.698709 Na\n0.414963 0.085037 0.198709 Na\n0.085037 0.414963 0.198709 Na\n0.085037 0.085037 0.698709 Na\n0.015662 0.757931 0.951945 Th\n0.015662 0.742069 0.451945 Th\n0.484338 0.757931 0.451945 Th\n0.484338 0.742069 0.951945 Th\n0.757931 0.015662 0.951945 Th\n0.742069 0.015662 0.451945 Th\n0.757931 0.484338 0.451945 Th\n0.742069 0.484338 0.951945 Th\n0.984338 0.242069 0.048055 Th\n0.984338 0.257931 0.548055 Th\n0.515662 0.242069 0.548055 Th\n0.515662 0.257931 0.048055 Th\n0.242069 0.984338 0.048055 Th\n0.257931 0.984338 0.548055 Th\n0.242069 0.515662 0.548055 Th\n0.257931 0.515662 0.048055 Th\n0.480638 0.744714 0.646889 Th\n0.480638 0.755286 0.146889 Th\n0.019362 0.744714 0.146889 Th\n0.019362 0.755286 0.646889 Th\n0.744714 0.480638 0.646889 Th\n0.755286 0.480638 0.146889 Th\n0.744714 0.019362 0.146889 Th\n0.755286 0.019362 0.646889 Th\n0.519362 0.255286 0.353111 Th\n0.519362 0.244714 0.853111 Th\n0.980638 0.255286 0.853111 Th\n0.980638 0.244714 0.353111 Th\n0.255286 0.519362 0.353111 Th\n0.244714 0.519362 0.853111 Th\n0.255286 0.980638 0.853111 Th\n0.244714 0.980638 0.353111 Th\n0.605882 0.605882 0.800375 Th\n0.605882 0.894118 0.300375 Th\n0.894118 0.605882 0.300375 Th\n0.894118 0.894118 0.800375 Th\n0.394118 0.394118 0.199625 Th\n0.394118 0.105882 0.699625 Th\n0.105882 0.394118 0.699625 Th\n0.105882 0.105882 0.199625 Th\n0.750000 0.250000 0.250000 Be\n0.750000 0.250000 0.750000 Be\n0.250000 0.750000 0.250000 Be\n0.250000 0.750000 0.750000 Be\n0.657624 0.657624 0.633081 F\n0.657624 0.842376 0.133081 F\n0.842376 0.657624 0.133081 F\n0.842376 0.842376 0.633081 F\n0.342376 0.342376 0.366919 F\n0.342376 0.157624 0.866919 F\n0.157624 0.342376 0.866919 F\n0.157624 0.157624 0.366919 F\n0.666265 0.666265 0.971909 F\n0.666265 0.833735 0.471909 F\n0.833735 0.666265 0.471909 F\n0.833735 0.833735 0.971909 F\n0.333735 0.333735 0.028091 F\n0.333735 0.166265 0.528091 F\n0.166265 0.333735 0.528091 F\n0.166265 0.166265 0.028091 F\n0.546577 0.546577 0.706188 F\n0.546577 0.953423 0.206188 F\n0.953423 0.546577 0.206188 F\n0.953423 0.953423 0.706188 F\n0.453423 0.453423 0.293812 F\n0.453423 0.046577 0.793812 F\n0.046577 0.453423 0.793812 F\n0.046577 0.046577 0.293812 F\n0.558756 0.558756 0.900900 F\n0.558756 0.941244 0.400900 F\n0.941244 0.558756 0.400900 F\n0.941244 0.941244 0.900900 F\n0.441244 0.441244 0.099100 F\n0.441244 0.058756 0.599100 F\n0.058756 0.441244 0.599100 F\n0.058756 0.058756 0.099100 F\n0.601818 0.601818 0.460831 F\n0.601818 0.898182 0.960831 F\n0.898182 0.601818 0.960831 F\n0.898182 0.898182 0.460831 F\n0.398182 0.398182 0.539169 F\n0.398182 0.101818 0.039169 F\n0.101818 0.398182 0.039169 F\n0.101818 0.101818 0.539169 F\n0.616424 0.616424 0.134010 F\n0.616424 0.883576 0.634010 F\n0.883576 0.616424 0.634010 F\n0.883576 0.883576 0.134010 F\n0.383576 0.383576 0.865990 F\n0.383576 0.116424 0.365990 F\n0.116424 0.383576 0.365990 F\n0.116424 0.116424 0.865990 F\n0.411298 0.588702 -0.000000 F\n0.411298 0.911298 0.500000 F\n0.088702 0.588702 0.500000 F\n0.088702 0.911298 -0.000000 F\n0.588702 0.411298 -0.000000 F\n0.911298 0.411298 0.500000 F\n0.588702 0.088702 0.500000 F\n0.911298 0.088702 -0.000000 F\n0.339891 0.660109 0.500000 F\n0.339891 0.839891 -0.000000 F\n0.160109 0.660109 -0.000000 F\n0.160109 0.839891 0.500000 F\n0.660109 0.339891 0.500000 F\n0.839891 0.339891 -0.000000 F\n0.660109 0.160109 -0.000000 F\n0.839891 0.160109 0.500000 F\n0.750000 0.750000 0.798737 F\n0.750000 0.750000 0.298737 F\n0.250000 0.250000 0.201263 F\n0.250000 0.250000 0.701263 F\n0.085873 0.919735 0.807205 F\n0.085873 0.580265 0.307205 F\n0.414127 0.919735 0.307205 F\n0.414127 0.580265 0.807205 F\n0.919735 0.085873 0.807205 F\n0.580265 0.085873 0.307205 F\n0.919735 0.414127 0.307205 F\n0.580265 0.414127 0.807205 F\n0.914127 0.080265 0.192795 F\n0.914127 0.419735 0.692795 F\n0.585873 0.080265 0.692795 F\n0.585873 0.419735 0.192795 F\n0.080265 0.914127 0.192795 F\n0.419735 0.914127 0.692795 F\n0.080265 0.585873 0.692795 F\n0.419735 0.585873 0.192795 F\n0.758266 0.559515 0.859657 F\n0.758266 0.940485 0.359657 F\n0.741734 0.559515 0.359657 F\n0.741734 0.940485 0.859657 F\n0.559515 0.758266 0.859657 F\n0.940485 0.758266 0.359657 F\n0.559515 0.741734 0.359657 F\n0.940485 0.741734 0.859657 F\n0.241734 0.440485 0.140343 F\n0.241734 0.059515 0.640343 F\n0.258266 0.440485 0.640343 F\n0.258266 0.059515 0.140343 F\n0.440485 0.241734 0.140343 F\n0.059515 0.241734 0.640343 F\n0.440485 0.258266 0.640343 F\n0.059515 0.258266 0.140343 F\n0.757092 0.556829 0.739590 F\n0.757092 0.943171 0.239590 F\n0.742908 0.556829 0.239590 F\n0.742908 0.943171 0.739590 F\n0.556829 0.757092 0.739590 F\n0.943171 0.757092 0.239590 F\n0.556829 0.742908 0.239590 F\n0.943171 0.742908 0.739590 F\n0.242908 0.443171 0.260410 F\n0.242908 0.056829 0.760410 F\n0.257092 0.443171 0.760410 F\n0.257092 0.056829 0.260410 F\n0.443171 0.242908 0.260410 F\n0.056829 0.242908 0.760410 F\n0.443171 0.257092 0.760410 F\n0.056829 0.257092 0.260410 F\n0.093337 0.605343 0.894195 F\n0.093337 0.894657 0.394195 F\n0.406663 0.605343 0.394195 F\n0.406663 0.894657 0.894195 F\n0.605343 0.093337 0.894195 F\n0.894657 0.093337 0.394195 F\n0.605343 0.406663 0.394195 F\n0.894657 0.406663 0.894195 F\n0.906663 0.394657 0.105805 F\n0.906663 0.105343 0.605805 F\n0.593337 0.394657 0.605805 F\n0.593337 0.105343 0.105805 F\n0.394657 0.906663 0.105805 F\n0.105343 0.906663 0.605805 F\n0.394657 0.593337 0.605805 F\n0.105343 0.593337 0.105805 F\n0.335126 0.664620 0.901509 F\n0.335126 0.835380 0.401509 F\n0.164874 0.664620 0.401509 F\n0.164874 0.835380 0.901509 F\n0.664620 0.335126 0.901509 F\n0.835380 0.335126 0.401509 F\n0.664620 0.164874 0.401509 F\n0.835380 0.164874 0.901509 F\n0.664874 0.335380 0.098491 F\n0.664874 0.164620 0.598491 F\n0.835126 0.335380 0.598491 F\n0.835126 0.164620 0.098491 F\n0.335380 0.664874 0.098491 F\n0.164620 0.664874 0.598491 F\n0.335380 0.835126 0.598491 F\n0.164620 0.835126 0.098491 F\n0.337445 0.693251 0.709606 F\n0.337445 0.806749 0.209606 F\n0.162555 0.693251 0.209606 F\n0.162555 0.806749 0.709606 F\n0.693251 0.337445 0.709606 F\n0.806749 0.337445 0.209606 F\n0.693251 0.162555 0.209606 F\n0.806749 0.162555 0.709606 F\n0.662555 0.306749 0.290394 F\n0.662555 0.193251 0.790394 F\n0.837445 0.306749 0.790394 F\n0.837445 0.193251 0.290394 F\n0.306749 0.662555 0.290394 F\n0.193251 0.662555 0.790394 F\n0.306749 0.837445 0.790394 F\n0.193251 0.837445 0.290394 F\n0.532654 0.744867 0.549514 F\n0.532654 0.755133 0.049514 F\n0.967346 0.744867 0.049514 F\n0.967346 0.755133 0.549514 F\n0.744867 0.532654 0.549514 F\n0.755133 0.532654 0.049514 F\n0.744867 0.967346 0.049514 F\n0.755133 0.967346 0.549514 F\n0.467346 0.255133 0.450486 F\n0.467346 0.244867 0.950486 F\n0.032654 0.255133 0.950486 F\n0.032654 0.244867 0.450486 F\n0.255133 0.467346 0.450486 F\n0.244867 0.467346 0.950486 F\n0.255133 0.032654 0.950486 F\n0.244867 0.032654 0.450486 F\n",
"nsites": 236,
"nelements": 4,
"elements": [
"Na",
"Th",
"Be",
"F"
],
"chemical_system": "Be-F-Na-Th",
"density": 6.391942135552322,
"density_atomic": 0.06980924474845768,
"volume": 3380.6410719722626,
"volume_molar": 8.626566268836548,
"formula_full": "Na12 Th40 Be4 F180",
"formula_reduced": "Na3Th10BeF45",
"formula_anonymous": "AB3C10D45",
"energy": -1686.07455801,
"energy_per_atom": -7.144383720381356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1602.91455801,
"band_gap": 6.1984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.515000Z",
"spacegroup": 138
},
{
"id": "mp-1204048",
"created_at": "2022-09-04T14:47:31.189278Z",
"structure_string": "B8 H104 C32 N80 Cl8 O4\n1.0\n0.000000 9.492008 0.000000\n0.000000 0.000000 15.747455\n16.079806 0.000000 0.000000\nB H C N Cl O\n8 104 32 80 8 4\ndirect\n0.795917 0.581039 0.415761 B\n0.704083 0.081039 0.084239 B\n0.704083 0.418961 0.915761 B\n0.795917 0.918961 0.584239 B\n0.204083 0.418961 0.584239 B\n0.295917 0.918961 0.915761 B\n0.295917 0.581039 0.084239 B\n0.204083 0.081039 0.415761 B\n0.749985 0.451982 0.461053 H\n0.750015 0.951982 0.038947 H\n0.750015 0.548018 0.961053 H\n0.749985 0.048018 0.538947 H\n0.250015 0.548018 0.538947 H\n0.249985 0.048018 0.961053 H\n0.249985 0.451982 0.038947 H\n0.250015 0.951982 0.461053 H\n0.568547 0.362549 0.428984 H\n0.931453 0.862549 0.071016 H\n0.931453 0.637451 0.928984 H\n0.568547 0.137451 0.571016 H\n0.431453 0.637451 0.571016 H\n0.068547 0.137451 0.928984 H\n0.068547 0.362549 0.071016 H\n0.431453 0.862549 0.428984 H\n0.428084 0.399410 0.369826 H\n0.071916 0.899410 0.130174 H\n0.071916 0.600590 0.869826 H\n0.428084 0.100590 0.630174 H\n0.571916 0.600590 0.630174 H\n0.928084 0.100590 0.869826 H\n0.928084 0.399410 0.130174 H\n0.571916 0.899410 0.369826 H\n0.539864 0.744150 0.295446 H\n0.960136 0.244150 0.204554 H\n0.960136 0.255850 0.795446 H\n0.539864 0.755850 0.704554 H\n0.460136 0.255850 0.704554 H\n0.039864 0.755850 0.795446 H\n0.039864 0.744150 0.204554 H\n0.460136 0.244150 0.295446 H\n0.391977 0.677459 0.289359 H\n0.108023 0.177459 0.210641 H\n0.108023 0.322541 0.789359 H\n0.391977 0.822541 0.710641 H\n0.608023 0.322541 0.710641 H\n0.891977 0.822541 0.789359 H\n0.891977 0.677459 0.210641 H\n0.608023 0.177459 0.289359 H\n0.732811 0.702523 0.354023 H\n0.767189 0.202523 0.145977 H\n0.767189 0.297477 0.854023 H\n0.732811 0.797477 0.645977 H\n0.267189 0.297477 0.645977 H\n0.232811 0.797477 0.854023 H\n0.232811 0.702523 0.145977 H\n0.267189 0.202523 0.354023 H\n0.780062 0.632550 0.544263 H\n0.719938 0.132550 0.955737 H\n0.719938 0.367450 0.044263 H\n0.780062 0.867450 0.455737 H\n0.219938 0.367450 0.455737 H\n0.280062 0.867450 0.044263 H\n0.280062 0.632550 0.955737 H\n0.219938 0.132550 0.544263 H\n0.116238 0.668981 0.612744 H\n0.383762 0.168981 0.887256 H\n0.383762 0.331019 0.112744 H\n0.116238 0.831019 0.387256 H\n0.883762 0.331019 0.387256 H\n0.616238 0.831019 0.112744 H\n0.616238 0.668981 0.887256 H\n0.883762 0.168981 0.612744 H\n0.936560 0.671097 0.636247 H\n0.563440 0.171097 0.863753 H\n0.563440 0.328903 0.136247 H\n0.936560 0.828903 0.363753 H\n0.063440 0.328903 0.363753 H\n0.436560 0.828903 0.136247 H\n0.436560 0.671097 0.863753 H\n0.063440 0.171097 0.636247 H\n0.156482 0.510270 0.298990 H\n0.343518 0.010270 0.201010 H\n0.343518 0.489730 0.798990 H\n0.156482 0.989730 0.701010 H\n0.843518 0.489730 0.701010 H\n0.656482 0.989730 0.798990 H\n0.656482 0.510270 0.201010 H\n0.843518 0.010270 0.298990 H\n0.275002 0.554651 0.367266 H\n0.224998 0.054651 0.132734 H\n0.224998 0.445349 0.867266 H\n0.275002 0.945349 0.632734 H\n0.724998 0.445349 0.632734 H\n0.775002 0.945349 0.867266 H\n0.775002 0.554651 0.132734 H\n0.724998 0.054651 0.367266 H\n0.925341 0.532114 0.310788 H\n0.574659 0.032114 0.189212 H\n0.574659 0.467886 0.810788 H\n0.925341 0.967886 0.689212 H\n0.074659 0.467886 0.689212 H\n0.425341 0.967886 0.810788 H\n0.425341 0.532114 0.189212 H\n0.074659 0.032114 0.310788 H\n0.753129 0.707528 0.024126 H\n0.746871 0.207528 0.475874 H\n0.746871 0.292472 0.524126 H\n0.753129 0.792472 0.975874 H\n0.246871 0.292472 0.975874 H\n0.253129 0.792472 0.524126 H\n0.253129 0.707528 0.475874 H\n0.246871 0.207528 0.024126 H\n0.576579 0.489150 0.397390 C\n0.923421 0.989150 0.102610 C\n0.923421 0.510850 0.897390 C\n0.576579 0.010850 0.602610 C\n0.423421 0.510850 0.602610 C\n0.076579 0.010850 0.897390 C\n0.076579 0.489150 0.102610 C\n0.423421 0.989150 0.397390 C\n0.566403 0.625489 0.345811 C\n0.933597 0.125489 0.154189 C\n0.933597 0.374511 0.845811 C\n0.566403 0.874511 0.654189 C\n0.433597 0.374511 0.654189 C\n0.066403 0.874511 0.845811 C\n0.066403 0.625489 0.154189 C\n0.433597 0.125489 0.345811 C\n0.985349 0.632581 0.517816 C\n0.514651 0.132581 0.982184 C\n0.514651 0.367419 0.017816 C\n0.985349 0.867419 0.482184 C\n0.014651 0.367419 0.482184 C\n0.485349 0.867419 0.017816 C\n0.485349 0.632581 0.982184 C\n0.014651 0.132581 0.517816 C\n0.064095 0.575782 0.394044 C\n0.435905 0.075782 0.105956 C\n0.435905 0.424218 0.894044 C\n0.064095 0.924218 0.605956 C\n0.935905 0.424218 0.605956 C\n0.564095 0.924218 0.894044 C\n0.564095 0.575782 0.105956 C\n0.935905 0.075782 0.394044 C\n0.705897 0.501447 0.428668 N\n0.794103 0.001447 0.071332 N\n0.794103 0.498553 0.928668 N\n0.705897 0.998553 0.571332 N\n0.294103 0.498553 0.571332 N\n0.205897 0.998553 0.928668 N\n0.205897 0.501447 0.071332 N\n0.294103 0.001447 0.428668 N\n0.502325 0.549804 0.356759 N\n0.997675 0.049804 0.143241 N\n0.997675 0.450196 0.856759 N\n0.502325 0.950196 0.643241 N\n0.497675 0.450196 0.643241 N\n0.002325 0.950196 0.856759 N\n0.002325 0.549804 0.143241 N\n0.497675 0.049804 0.356759 N\n0.699752 0.642319 0.368667 N\n0.800248 0.142319 0.131333 N\n0.800248 0.357681 0.868667 N\n0.699752 0.857681 0.631333 N\n0.300248 0.357681 0.631333 N\n0.199752 0.857681 0.868667 N\n0.199752 0.642319 0.131333 N\n0.300248 0.142319 0.368667 N\n0.512670 0.413078 0.407230 N\n0.987330 0.913078 0.092770 N\n0.987330 0.586922 0.907230 N\n0.512670 0.086922 0.592770 N\n0.487330 0.586922 0.592770 N\n0.012670 0.086922 0.907230 N\n0.012670 0.413078 0.092770 N\n0.487330 0.913078 0.407230 N\n0.492071 0.687818 0.308725 N\n0.007929 0.187818 0.191275 N\n0.007929 0.312182 0.808725 N\n0.492071 0.812182 0.691275 N\n0.507929 0.312182 0.691275 N\n0.992071 0.812182 0.808725 N\n0.992071 0.687818 0.191275 N\n0.507929 0.187818 0.308725 N\n0.850043 0.618466 0.498049 N\n0.649957 0.118466 0.001951 N\n0.649957 0.381534 0.998049 N\n0.850043 0.881534 0.501951 N\n0.149957 0.381534 0.501951 N\n0.350043 0.881534 0.998049 N\n0.350043 0.618466 0.001951 N\n0.149957 0.118466 0.498049 N\n0.094958 0.614010 0.467076 N\n0.405042 0.114010 0.032924 N\n0.405042 0.385990 0.967076 N\n0.094958 0.885990 0.532924 N\n0.905042 0.385990 0.532924 N\n0.594958 0.885990 0.967076 N\n0.594958 0.614010 0.032924 N\n0.905042 0.114010 0.467076 N\n0.932543 0.560570 0.367678 N\n0.567457 0.060570 0.132322 N\n0.567457 0.439430 0.867678 N\n0.932543 0.939430 0.632322 N\n0.067457 0.439430 0.632322 N\n0.432543 0.939430 0.867678 N\n0.432543 0.560570 0.132322 N\n0.067457 0.060570 0.367678 N\n0.015232 0.667291 0.592511 N\n0.484768 0.167291 0.907489 N\n0.484768 0.332709 0.092511 N\n0.015232 0.832709 0.407489 N\n0.984768 0.332709 0.407489 N\n0.515232 0.832709 0.092511 N\n0.515232 0.667291 0.907489 N\n0.984768 0.167291 0.592511 N\n0.173796 0.552824 0.345345 N\n0.326204 0.052824 0.154655 N\n0.326204 0.447176 0.845345 N\n0.173796 0.947176 0.654655 N\n0.826204 0.447176 0.654655 N\n0.673796 0.947176 0.845345 N\n0.673796 0.552824 0.154655 N\n0.826204 0.052824 0.345345 N\n0.738246 0.836845 0.290014 Cl\n0.761754 0.336845 0.209986 Cl\n0.761754 0.163155 0.790014 Cl\n0.738246 0.663155 0.709986 Cl\n0.261754 0.163155 0.709986 Cl\n0.238246 0.663155 0.790014 Cl\n0.238246 0.836845 0.209986 Cl\n0.261754 0.336845 0.290014 Cl\n0.817650 0.750000 0.000000 O\n0.682350 0.250000 0.500000 O\n0.182350 0.250000 0.000000 O\n0.317650 0.750000 0.500000 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.4120209484549946,
"density_atomic": 0.09818897505134579,
"volume": 2403.5285007974567,
"volume_molar": 6.1332148103703625,
"formula_full": "B8 H104 C32 N80 Cl8 O4",
"formula_reduced": "B2H26C8N20Cl2O",
"formula_anonymous": "AB2C2D8E20F26",
"energy": -1533.02958416,
"energy_per_atom": -6.495888068474576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1496.48958416,
"band_gap": 4.1207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.211000Z",
"spacegroup": 60
},
{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 H\n0.480609 0.694333 0.923661 H\n0.423250 0.102211 0.508036 H\n0.423250 0.397789 0.008036 H\n0.576750 0.897789 0.491964 H\n0.576750 0.602211 0.991964 H\n0.701073 0.216490 0.825760 H\n0.701073 0.283510 0.325760 H\n0.298927 0.783510 0.174240 H\n0.298927 0.716490 0.674240 H\n0.616323 0.152795 0.731543 H\n0.616323 0.347205 0.231543 H\n0.383677 0.847205 0.268457 H\n0.383677 0.652795 0.768457 H\n0.635660 0.096738 0.828390 H\n0.635660 0.403262 0.328390 H\n0.364340 0.903262 0.171610 H\n0.364340 0.596738 0.671610 H\n0.522312 0.153622 0.909131 H\n0.522312 0.346378 0.409131 H\n0.477688 0.846378 0.090869 H\n0.477688 0.653622 0.590869 H\n0.442277 0.270744 0.885114 H\n0.442277 0.229256 0.385114 H\n0.557723 0.729256 0.114886 H\n0.557723 0.770744 0.614886 H\n0.606008 0.267212 0.917064 H\n0.606008 0.232788 0.417064 H\n0.393992 0.732788 0.082936 H\n0.393992 0.767212 0.582936 H\n0.366323 0.464723 0.563013 H\n0.366323 0.035277 0.063013 H\n0.633677 0.535277 0.436987 H\n0.633677 0.964723 0.936987 H\n0.295135 0.346303 0.527530 H\n0.295135 0.153697 0.027530 H\n0.704865 0.653697 0.472470 H\n0.704865 0.846303 0.972470 H\n0.440891 0.374929 0.521725 H\n0.440891 0.125071 0.021725 H\n0.559109 0.625071 0.478275 H\n0.559109 0.874929 0.978275 H\n0.609050 0.407332 0.638744 H\n0.609050 0.092668 0.138744 H\n0.390950 0.592668 0.361256 H\n0.390950 0.907332 0.861256 H\n0.623193 0.356332 0.737195 H\n0.623193 0.143668 0.237195 H\n0.376807 0.643668 0.262805 H\n0.376807 0.856332 0.762805 H\n0.544575 0.471773 0.702404 H\n0.544575 0.028227 0.202404 H\n0.455425 0.528227 0.297596 H\n0.455425 0.971773 0.797596 H\n0.825910 0.501150 0.589778 H\n0.825910 0.998850 0.089778 H\n0.174090 0.498850 0.410222 H\n0.174090 0.001150 0.910222 H\n0.805436 0.370860 0.602022 H\n0.805436 0.129140 0.102022 H\n0.194564 0.629140 0.397978 H\n0.194564 0.870860 0.897978 H\n0.836697 0.414500 0.514712 H\n0.836697 0.085500 0.014712 H\n0.163303 0.585500 0.485288 H\n0.163303 0.914500 0.985288 H\n0.028955 0.538304 0.563018 H\n0.028955 0.961696 0.063018 H\n0.971045 0.461696 0.436982 H\n0.971045 0.038304 0.936982 H\n0.147668 0.511110 0.660791 H\n0.147668 0.988890 0.160791 H\n0.852332 0.488890 0.339209 H\n0.852332 0.011110 0.839209 H\n0.009523 0.572117 0.656630 H\n0.009523 0.927883 0.156630 H\n0.990477 0.427883 0.343370 H\n0.990477 0.072117 0.843370 H\n0.898253 0.312674 0.832653 H\n0.898253 0.187326 0.332653 H\n0.101747 0.687326 0.167347 H\n0.101747 0.812674 0.667347 H\n0.867920 0.362212 0.731887 H\n0.867920 0.137788 0.231887 H\n0.132080 0.637788 0.268113 H\n0.132080 0.862212 0.768113 H\n0.960222 0.431099 0.820497 H\n0.960222 0.068901 0.320497 H\n0.039778 0.568901 0.179503 H\n0.039778 0.931099 0.679503 H\n0.149819 0.354955 0.914613 H\n0.149819 0.145045 0.414613 H\n0.850181 0.645045 0.085387 H\n0.850181 0.854955 0.585387 H\n0.213281 0.248154 0.882575 H\n0.213281 0.251846 0.382575 H\n0.786719 0.751846 0.117425 H\n0.786719 0.748154 0.617425 H\n0.080402 0.235380 0.909502 H\n0.080402 0.264620 0.409502 H\n0.919598 0.764620 0.090498 H\n0.919598 0.735380 0.590498 H\n0.788883 0.115629 0.597822 H\n0.788883 0.384371 0.097822 H\n0.211117 0.884371 0.402178 H\n0.211117 0.615629 0.902178 H\n0.818058 0.197322 0.683809 H\n0.818058 0.302678 0.183809 H\n0.181942 0.802678 0.316191 H\n0.181942 0.697322 0.816191 H\n0.906062 0.085765 0.694285 H\n0.906062 0.414235 0.194285 H\n0.093938 0.914235 0.305715 H\n0.093938 0.585765 0.805715 H\n0.947427 0.083587 0.542929 H\n0.947427 0.416413 0.042929 H\n0.052573 0.916413 0.457071 H\n0.052573 0.583587 0.957071 H\n0.008718 0.199126 0.522863 H\n0.008718 0.300874 0.022863 H\n0.991282 0.800874 0.477137 H\n0.991282 0.699126 0.977137 H\n0.846617 0.185182 0.497279 H\n0.846617 0.314818 0.997279 H\n0.153383 0.814818 0.502721 H\n0.153383 0.685182 0.002721 H\n0.303552 0.042833 0.593503 C\n0.303552 0.457167 0.093503 C\n0.696448 0.957167 0.406497 C\n0.696448 0.542833 0.906497 C\n0.471230 0.123078 0.573656 C\n0.471230 0.376922 0.073656 C\n0.528770 0.876922 0.426344 C\n0.528770 0.623078 0.926344 C\n0.619933 0.168638 0.794178 C\n0.619933 0.331362 0.294178 C\n0.380067 0.831362 0.205822 C\n0.380067 0.668638 0.705822 C\n0.519208 0.228418 0.880581 C\n0.519208 0.271582 0.380581 C\n0.480792 0.771582 0.119419 C\n0.480792 0.728418 0.619419 C\n0.383294 0.383637 0.559330 C\n0.383294 0.116363 0.059330 C\n0.616706 0.616363 0.440670 C\n0.616706 0.883637 0.940670 C\n0.561879 0.396484 0.682674 C\n0.561879 0.103516 0.182674 C\n0.438121 0.603516 0.317326 C\n0.438121 0.896484 0.817326 C\n0.858242 0.425696 0.581655 C\n0.858242 0.074304 0.081655 C\n0.141758 0.574304 0.418345 C\n0.141758 0.925696 0.918345 C\n0.048135 0.514374 0.627522 C\n0.048135 0.985626 0.127522 C\n0.951865 0.485626 0.372478 C\n0.951865 0.014374 0.872478 C\n0.938541 0.354893 0.793950 C\n0.938541 0.145107 0.293950 C\n0.061459 0.645107 0.206050 C\n0.061459 0.854893 0.706050 C\n0.127698 0.283981 0.878977 C\n0.127698 0.216019 0.378977 C\n0.872302 0.716019 0.121023 C\n0.872302 0.783981 0.621023 C\n0.861817 0.147911 0.652182 C\n0.861817 0.352089 0.152182 C\n0.138183 0.852089 0.347818 C\n0.138183 0.647911 0.847818 C\n0.938382 0.166032 0.542757 C\n0.938382 0.333968 0.042757 C\n0.061618 0.833968 0.457243 C\n0.061618 0.666032 0.957243 C\n0.989961 0.417842 0.629036 N\n0.989961 0.082158 0.129036 N\n0.010039 0.582158 0.370964 N\n0.010039 0.917842 0.870964 N\n0.048518 0.303365 0.793568 N\n0.048518 0.196635 0.293568 N\n0.951482 0.696635 0.206432 N\n0.951482 0.803365 0.706432 N\n0.949829 0.201225 0.625137 N\n0.949829 0.298775 0.125137 N\n0.050171 0.798775 0.374863 N\n0.050171 0.701225 0.874863 N\n0.447010 0.342547 0.642242 N\n0.447010 0.157453 0.142242 N\n0.552990 0.657453 0.357758 N\n0.552990 0.842547 0.857758 N\n0.508713 0.217642 0.794959 N\n0.508713 0.282358 0.294959 N\n0.491287 0.782358 0.205041 N\n0.491287 0.717642 0.705041 N\n0.382675 0.131325 0.614445 N\n0.382675 0.368675 0.114445 N\n0.617325 0.868675 0.385555 N\n0.617325 0.631325 0.885555 N\n0.293790 0.390338 0.776873 Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
"energy_per_atom": -5.695995292584746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.93088905,
"band_gap": 2.6784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
"id": "mp-1199687",
"created_at": "2022-09-04T14:39:36.654084Z",
"structure_string": "Si24 As8 H144 C48 O12\n1.0\n0.000000 -0.000000 -9.955664\n-8.837432 -0.000000 -4.977833\n0.000000 34.289102 -4.977833\nSi As H C O\n24 8 144 48 12\ndirect\n0.253138 0.961310 0.408886 Si\n0.623334 0.038690 0.591114 Si\n0.964448 0.538690 0.908886 Si\n0.412024 0.461310 0.091114 Si\n0.258836 0.925530 0.317568 Si\n0.501935 0.074470 0.682432 Si\n0.934367 0.574470 0.817568 Si\n0.326404 0.425530 0.182432 Si\n0.817743 0.165154 0.420259 Si\n0.403156 0.834846 0.579741 Si\n0.732898 0.334846 0.920259 Si\n0.988002 0.665154 0.079741 Si\n0.825531 0.128340 0.328690 Si\n0.282562 0.871660 0.671310 Si\n0.703871 0.371660 0.828690 Si\n0.904221 0.628340 0.171310 Si\n0.037695 0.744298 0.431735 Si\n0.213728 0.255702 0.568265 Si\n0.531993 0.755702 0.931735 Si\n0.219430 0.244298 0.068265 Si\n0.044392 0.706478 0.340222 Si\n0.091092 0.293522 0.659778 Si\n0.500870 0.793522 0.840222 Si\n0.134615 0.206478 0.159778 Si\n0.033334 0.969847 0.449430 As\n0.452612 0.030153 0.550570 As\n0.753181 0.530153 0.949430 As\n0.232764 0.469847 0.050570 As\n0.045501 0.907039 0.299704 As\n0.252244 0.092961 0.700296 As\n0.702539 0.592961 0.799704 As\n0.095205 0.407039 0.200296 As\n0.219894 0.198964 0.435097 H\n0.853956 0.801036 0.564903 H\n0.168858 0.301036 0.935097 H\n0.404992 0.698964 0.064903 H\n0.331947 0.154649 0.388273 H\n0.874869 0.845351 0.611727 H\n0.236597 0.345351 0.888273 H\n0.470220 0.654649 0.111727 H\n0.125976 0.236696 0.392264 H\n0.754936 0.763304 0.607736 H\n0.112672 0.263304 0.892264 H\n0.268240 0.736696 0.107736 H\n0.441962 0.725610 0.441636 H\n0.609208 0.274390 0.558364 H\n0.917572 0.774390 0.941636 H\n0.633598 0.225610 0.058364 H\n0.536292 0.814834 0.412347 H\n0.763473 0.185166 0.587653 H\n0.101126 0.685166 0.912347 H\n0.698639 0.314834 0.087653 H\n0.433470 0.891038 0.458812 H\n0.783319 0.108962 0.541188 H\n0.074508 0.608962 0.958812 H\n0.642282 0.391038 0.041188 H\n0.130943 0.206892 0.320249 H\n0.658084 0.793108 0.679751 H\n0.087834 0.293108 0.820249 H\n0.201192 0.706892 0.179751 H\n0.336343 0.123976 0.309160 H\n0.769479 0.876024 0.690840 H\n0.210319 0.376024 0.809160 H\n0.395503 0.623976 0.190840 H\n0.221452 0.141061 0.272270 H\n0.634783 0.858939 0.727730 H\n0.112513 0.358939 0.772270 H\n0.243722 0.641061 0.227730 H\n0.437289 0.803637 0.257388 H\n0.498314 0.196363 0.742612 H\n0.990926 0.696363 0.757388 H\n0.444677 0.303637 0.242612 H\n0.542970 0.783046 0.296739 H\n0.622755 0.216954 0.703261 H\n0.076016 0.716954 0.796739 H\n0.589709 0.283046 0.203261 H\n0.460014 0.664222 0.293724 H\n0.417961 0.335778 0.706276 H\n0.874236 0.835778 0.793724 H\n0.503738 0.164222 0.206276 H\n0.880055 0.369971 0.432195 H\n0.682222 0.630029 0.567805 H\n0.000027 0.130029 0.932195 H\n0.062250 0.869971 0.067805 H\n0.682248 0.444563 0.424984 H\n0.551794 0.555437 0.575016 H\n0.876811 0.055437 0.924984 H\n0.857232 0.944563 0.075016 H\n0.745587 0.360259 0.470407 H\n0.576252 0.639741 0.529593 H\n0.855846 0.139741 0.970407 H\n0.965994 0.860259 0.029593 H\n0.614850 0.145487 0.468232 H\n0.228569 0.854513 0.531768 H\n0.510337 0.354513 0.968232 H\n0.833082 0.645487 0.031768 H\n0.540968 0.236026 0.424252 H\n0.201246 0.763974 0.575748 H\n0.526994 0.263974 0.924252 H\n0.715221 0.736026 0.075748 H\n0.658082 0.035701 0.425834 H\n0.119617 0.964299 0.574166 H\n0.443783 0.464299 0.925834 H\n0.833916 0.535701 0.074166 H\n0.748920 0.284539 0.268919 H\n0.302378 0.715461 0.731081 H\n0.783459 0.215461 0.768919 H\n0.767839 0.784539 0.231081 H\n0.697504 0.399018 0.310846 H\n0.407368 0.600982 0.689154 H\n0.846522 0.100982 0.810846 H\n0.758350 0.899018 0.189154 H\n0.892232 0.309209 0.287531 H\n0.488972 0.690791 0.712469 H\n0.951441 0.190791 0.787531 H\n0.929763 0.809209 0.212469 H\n0.661443 0.008908 0.352936 H\n0.023288 0.991092 0.647064 H\n0.420351 0.491092 0.852936 H\n0.764380 0.508908 0.147064 H\n0.545558 0.204743 0.342398 H\n0.092699 0.795257 0.657602 H\n0.500301 0.295257 0.842398 H\n0.637956 0.704743 0.157602 H\n0.638093 0.070823 0.303640 H\n0.012556 0.929177 0.696360 H\n0.458916 0.429177 0.803640 H\n0.691732 0.570823 0.196360 H\n0.775157 0.812891 0.469228 H\n0.057276 0.187109 0.530772 H\n0.338048 0.687109 0.969228 H\n0.994385 0.312891 0.030772 H\n0.885521 0.616872 0.457589 H\n0.959982 0.383128 0.542411 H\n0.252393 0.883128 0.957589 H\n0.093110 0.116872 0.042411 H\n0.929165 0.690038 0.496223 H\n0.115426 0.309962 0.503777 H\n0.369203 0.809962 0.996223 H\n0.175388 0.190038 0.003777 H\n0.267924 0.573538 0.465692 H\n0.307154 0.426462 0.534308 H\n0.591463 0.926462 0.965692 H\n0.483616 0.073538 0.034308 H\n0.236643 0.473294 0.430936 H\n0.140872 0.526706 0.569064 H\n0.459937 0.026706 0.930936 H\n0.417579 0.973294 0.069064 H\n0.324895 0.586979 0.415006 H\n0.326880 0.413021 0.584994 H\n0.661874 0.913021 0.915006 H\n0.489900 0.086979 0.084994 H\n0.937786 0.611625 0.294903 H\n0.844314 0.388375 0.705097 H\n0.299411 0.888375 0.794903 H\n0.982689 0.111625 0.205097 H\n0.900755 0.564219 0.344200 H\n0.809173 0.435781 0.655800 H\n0.214974 0.935781 0.844200 H\n0.994955 0.064219 0.155800 H\n0.783702 0.750279 0.326925 H\n0.860907 0.249721 0.673075 H\n0.283982 0.749721 0.826925 H\n0.860627 0.250279 0.173075 H\n0.331003 0.556312 0.342495 H\n0.229810 0.443688 0.657505 H\n0.637315 0.943688 0.842495 H\n0.423498 0.056312 0.157505 H\n0.241836 0.439526 0.348648 H\n0.030009 0.560474 0.651352 H\n0.431362 0.060474 0.848648 H\n0.340484 0.939526 0.151352 H\n0.277760 0.504649 0.301341 H\n0.083750 0.495351 0.698659 H\n0.532409 0.995351 0.801341 H\n0.329101 0.004649 0.198659 H\n0.229518 0.157201 0.405880 C\n0.792599 0.842799 0.594120 C\n0.136719 0.342799 0.905880 C\n0.385398 0.657201 0.094120 C\n0.432318 0.835737 0.432775 C\n0.700831 0.164263 0.567225 C\n0.018055 0.664263 0.932775 C\n0.615093 0.335737 0.067225 C\n0.233891 0.117474 0.303375 C\n0.654740 0.882526 0.696625 C\n0.101365 0.382526 0.803375 C\n0.287266 0.617474 0.196625 C\n0.441479 0.779809 0.288745 C\n0.510033 0.220191 0.711255 C\n0.971288 0.720191 0.788745 C\n0.480224 0.279809 0.211255 C\n0.778889 0.352114 0.438684 C\n0.569687 0.647886 0.561316 C\n0.881003 0.147886 0.938684 C\n0.967573 0.852114 0.061316 C\n0.641951 0.142751 0.436333 C\n0.221034 0.857249 0.563667 C\n0.534701 0.357249 0.936333 C\n0.828283 0.642751 0.063667 C\n0.789394 0.295004 0.295828 C\n0.380225 0.704996 0.704172 C\n0.834397 0.204996 0.795828 C\n0.835222 0.795004 0.204172 C\n0.651339 0.099680 0.332325 C\n0.083344 0.900320 0.667675 C\n0.501019 0.400320 0.832325 C\n0.733664 0.599680 0.167675 C\n0.892562 0.714670 0.466925 C\n0.074156 0.285330 0.533075 C\n0.357232 0.785330 0.966925 C\n0.109487 0.214670 0.033075 C\n0.236059 0.579273 0.436307 C\n0.251639 0.420727 0.563693 C\n0.565332 0.920727 0.936307 C\n0.422366 0.079273 0.063693 C\n0.902723 0.654605 0.324943 C\n0.882271 0.345395 0.675057 C\n0.307327 0.845395 0.824943 C\n0.977666 0.154605 0.175057 C\n0.243237 0.536051 0.332318 C\n0.111605 0.463949 0.667682 C\n0.529287 0.963949 0.832318 C\n0.325555 0.036051 0.167682 C\n0.283130 0.894247 0.364341 O\n0.541718 0.105753 0.635659 O\n0.927377 0.605753 0.864341 O\n0.397471 0.394247 0.135659 O\n0.844770 0.172072 0.371987 O\n0.388829 0.827928 0.628013 O\n0.766842 0.327928 0.871987 O\n0.966757 0.672072 0.128013 O\n0.993525 0.746690 0.387321 O\n0.127537 0.253310 0.612679 O\n0.490216 0.753310 0.887321 O\n0.130847 0.246690 0.112679 O\n",
"nsites": 236,
"nelements": 5,
"elements": [
"Si",
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O-Si",
"density": 1.2038164091160064,
"density_atomic": 0.07822752237154237,
"volume": 3016.841040664892,
"volume_molar": 7.6982378802664675,
"formula_full": "Si24 As8 H144 C48 O12",
"formula_reduced": "Si6As2H36(C4O)3",
"formula_anonymous": "A2B3C6D12E36",
"energy": -1259.34938486,
"energy_per_atom": -5.336226207033898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1251.10538486,
"band_gap": 3.6681,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0096322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.649000Z",
"spacegroup": 43
},
{
"id": "mp-1196461",
"created_at": "2022-09-04T14:48:24.277869Z",
"structure_string": "C156 F84\n1.0\n10.540525 -0.005339 1.310145\n2.801332 12.527224 0.371422\n0.009993 0.001642 21.341538\nC F\n156 84\ndirect\n0.429261 0.712962 0.659989 C\n0.570739 0.287038 0.340011 C\n0.365731 0.703679 0.728869 C\n0.634269 0.296321 0.271131 C\n0.412968 0.767212 0.770465 C\n0.587032 0.232788 0.229535 C\n0.523345 0.802538 0.735671 C\n0.476655 0.197462 0.264329 C\n0.543901 0.763968 0.671786 C\n0.456099 0.236032 0.328214 C\n0.669840 0.732371 0.642180 C\n0.330160 0.267629 0.357820 C\n0.714207 0.640682 0.593155 C\n0.285793 0.359318 0.406845 C\n0.615822 0.569560 0.605109 C\n0.384178 0.430440 0.394891 C\n0.490403 0.601134 0.634489 C\n0.509597 0.398866 0.365511 C\n0.445750 0.507182 0.660657 C\n0.554250 0.492818 0.339343 C\n0.363241 0.511716 0.716850 C\n0.636759 0.488284 0.283150 C\n0.325897 0.612462 0.752189 C\n0.674103 0.387538 0.247811 C\n0.326369 0.586383 0.818066 C\n0.673631 0.413617 0.181934 C\n0.370109 0.652286 0.858362 C\n0.629891 0.347714 0.141638 C\n0.408384 0.746798 0.835260 C\n0.591616 0.253202 0.164740 C\n0.504611 0.776496 0.877334 C\n0.495389 0.223504 0.122666 C\n0.626921 0.788574 0.835242 C\n0.373079 0.211426 0.164758 C\n0.625729 0.813009 0.767926 C\n0.374271 0.186991 0.232074 C\n0.755262 0.780786 0.737490 C\n0.244738 0.219214 0.262510 C\n0.776132 0.738002 0.676461 C\n0.223868 0.261998 0.323539 C\n0.881480 0.647292 0.661016 C\n0.118520 0.352708 0.338984 C\n0.843227 0.581695 0.617507 C\n0.156773 0.418305 0.382493 C\n0.874747 0.471927 0.626280 C\n0.125253 0.528073 0.373720 C\n0.780793 0.405806 0.622143 C\n0.219207 0.594194 0.377857 C\n0.656240 0.453909 0.611718 C\n0.343760 0.546091 0.388282 C\n0.547830 0.414879 0.645764 C\n0.452170 0.585121 0.354236 C\n0.567572 0.328597 0.686766 C\n0.432428 0.671403 0.313234 C\n0.489430 0.336196 0.746375 C\n0.510570 0.663804 0.253625 C\n0.386574 0.425663 0.761169 C\n0.613426 0.574337 0.238831 C\n0.363511 0.471488 0.823706 C\n0.636489 0.528512 0.176294 C\n0.441598 0.426062 0.869740 C\n0.558402 0.573938 0.130260 C\n0.484923 0.493817 0.911872 C\n0.515077 0.506183 0.088128 C\n0.451188 0.605099 0.906175 C\n0.548812 0.394901 0.093825 C\n0.541590 0.670646 0.914450 C\n0.458410 0.329354 0.085550 C\n0.667252 0.622821 0.924737 C\n0.332748 0.377179 0.075263 C\n0.789140 0.668169 0.900911 C\n0.210860 0.331831 0.099089 C\n0.752580 0.741458 0.845634 C\n0.247420 0.258542 0.154366 C\n0.835153 0.734228 0.785353 C\n0.164847 0.265772 0.214647 C\n0.936133 0.646673 0.770563 C\n0.063867 0.353327 0.229437 C\n0.960487 0.601889 0.707957 C\n0.039513 0.398111 0.292043 C\n-0.002030 0.488308 0.713779 C\n0.002030 0.511692 0.286221 C\n0.952883 0.424426 0.674354 C\n0.047117 0.575574 0.325646 C\n0.909307 0.328497 0.697661 C\n0.090693 0.671503 0.302339 C\n0.806657 0.317367 0.666695 C\n0.193343 0.682633 0.333305 C\n0.703695 0.255765 0.691745 C\n0.296305 0.744235 0.308255 C\n0.701739 0.250338 0.764621 C\n0.298262 0.749662 0.235379 C\n0.570907 0.289800 0.793917 C\n0.429093 0.710200 0.206083 C\n0.545790 0.333567 0.854862 C\n0.454210 0.666433 0.145138 C\n0.652717 0.344966 0.886952 C\n0.347283 0.655034 0.113048 C\n0.615128 0.444062 0.922367 C\n0.384872 0.555938 0.077633 C\n0.704703 0.508074 0.926699 C\n0.295297 0.491926 0.073301 C\n0.836392 0.473495 0.896465 C\n0.163608 0.526505 0.103535 C\n0.884559 0.564560 0.874961 C\n0.115441 0.435440 0.125039 C\n0.958984 0.559107 0.816288 C\n0.041016 0.440893 0.183712 C\n0.996354 0.460806 0.781032 C\n0.003646 0.539194 0.218968 C\n0.958814 0.368769 0.804773 C\n0.041186 0.631231 0.195227 C\n0.936343 0.280065 0.762044 C\n0.063657 0.719935 0.237956 C\n0.804544 0.261586 0.795511 C\n0.195456 0.738414 0.204489 C\n0.779227 0.312088 0.856573 C\n0.220773 0.687912 0.143427 C\n0.872853 0.376936 0.861662 C\n0.127147 0.623064 0.138338 C\n0.332235 0.778471 0.614047 C\n0.667765 0.221529 0.385953 C\n0.195592 0.749231 0.620781 C\n0.804408 0.250769 0.379219 C\n0.314894 0.901982 0.619129 C\n0.685106 0.098018 0.380871 C\n0.730438 0.682026 0.522068 C\n0.269562 0.317974 0.477932 C\n0.847946 0.737313 0.504497 C\n0.152054 0.262687 0.495503 C\n0.733874 0.592908 0.473032 C\n0.266126 0.407092 0.526968 C\n0.444114 0.876455 0.922209 C\n0.555886 0.123545 0.077791 C\n0.447887 0.985255 0.887574 C\n0.552113 0.014745 0.112426 C\n0.303908 0.878215 0.955790 C\n0.696092 0.121785 0.044210 C\n0.842850 0.727967 0.952740 C\n0.157150 0.272033 0.047260 C\n0.818298 0.683188 0.020974 C\n0.181702 0.316812 0.979026 C\n0.988777 0.734907 0.937483 C\n0.011223 0.265093 0.062517 C\n0.726514 0.141535 0.659945 C\n0.273486 0.858465 0.340055 C\n0.606026 0.089308 0.670997 C\n0.393974 0.910692 0.329003 C\n0.776054 0.142621 0.587834 C\n0.223946 0.857379 0.412166 C\n0.051572 0.176722 0.755646 C\n0.948428 0.823278 0.244354 C\n0.189369 0.203804 0.750021 C\n0.810631 0.796196 0.249979 C\n0.038127 0.091133 0.808513 C\n0.961873 0.908867 0.191487 C\n0.385059 0.751920 0.552407 F\n0.614941 0.248080 0.447593 F\n0.131672 0.784789 0.570698 F\n0.868328 0.215211 0.429302 F\n0.208463 0.641549 0.622881 F\n0.791537 0.358451 0.377119 F\n0.119890 0.791596 0.673905 F\n0.880110 0.208404 0.326095 F\n0.285691 0.932147 0.680527 F\n0.714309 0.067853 0.319473 F\n0.425431 0.932139 0.595019 F\n0.574569 0.067861 0.404981 F\n0.218230 0.955987 0.587163 F\n0.781770 0.044013 0.412838 F\n0.621750 0.761026 0.513109 F\n0.378250 0.238974 0.486891 F\n0.849986 0.810358 0.548702 F\n0.150014 0.189642 0.451298 F\n0.963049 0.664895 0.499628 F\n0.036951 0.335105 0.500372 F\n0.838600 0.789815 0.448790 F\n0.161400 0.210185 0.551210 F\n0.760281 0.625375 0.412840 F\n0.239719 0.374625 0.587160 F\n0.825509 0.504273 0.483206 F\n0.174491 0.495727 0.516794 F\n0.616714 0.565528 0.477553 F\n0.383286 0.434472 0.522447 F\n0.520033 0.871671 0.971129 F\n0.479967 0.128329 0.028871 F\n0.571172 0.000465 0.878534 F\n0.428828 0.999535 0.121466 F\n0.373657 0.069624 0.920802 F\n0.626343 0.930376 0.079198 F\n0.403791 0.986593 0.830435 F\n0.596209 0.013407 0.169565 F\n0.295480 0.780747 0.980462 F\n0.704520 0.219253 0.019538 F\n0.272222 0.947835 0.004440 F\n0.727778 0.052165 0.995560 F\n0.214323 0.906169 0.914810 F\n0.785677 0.093831 0.085190 F\n0.775355 0.833680 0.955225 F\n0.224645 0.166320 0.044775 F\n0.861810 0.575569 0.023019 F\n0.138190 0.424431 0.976981 F\n0.878194 0.726639 0.062665 F\n0.121805 0.273361 0.937335 F\n0.689464 0.706415 0.041402 F\n0.310536 0.293585 0.958598 F\n0.070551 0.640500 0.948238 F\n0.929449 0.359500 0.051762 F\n0.016233 0.762860 0.876270 F\n0.983767 0.237140 0.123730 F\n0.015007 0.810230 0.973701 F\n0.984993 0.189770 0.026299 F\n0.823422 0.071789 0.687810 F\n0.176578 0.928211 0.312190 F\n0.559003 0.091899 0.733169 F\n0.440997 0.908101 0.266831 F\n0.509679 0.139793 0.637541 F\n0.490321 0.860207 0.362459 F\n0.638863 0.985450 0.653644 F\n0.361137 0.014550 0.346356 F\n0.900059 0.155962 0.578828 F\n0.099941 0.844038 0.421172 F\n0.774667 0.050779 0.558688 F\n0.225333 0.949221 0.441312 F\n0.699881 0.224001 0.559010 F\n0.300119 0.775999 0.440990 F\n0.049566 0.125781 0.699300 F\n0.950434 0.874219 0.300700 F\n0.216994 0.234123 0.806303 F\n0.783006 0.765877 0.193697 F\n0.283418 0.119646 0.728818 F\n0.716582 0.880354 0.271182 F\n0.196135 0.284362 0.707795 F\n0.803865 0.715638 0.292205 F\n0.026131 0.133712 0.867008 F\n0.973869 0.866288 0.132992 F\n0.143053 0.008705 0.802939 F\n0.856947 0.991295 0.197061 F\n0.932651 0.049830 0.804097 F\n0.067349 0.950170 0.195903 F\n",
"nsites": 240,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.044342838780074,
"density_atomic": 0.08516175289395794,
"volume": 2818.166510720419,
"volume_molar": 7.071414755281838,
"formula_full": "C156 F84",
"formula_reduced": "C13F7",
"formula_anonymous": "A7B13",
"energy": -1765.00534658,
"energy_per_atom": -7.354188944083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1726.19734658,
"band_gap": 1.1301,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.075000Z",
"spacegroup": 2
},
{
"id": "mp-1196206",
"created_at": "2022-09-04T14:46:52.431321Z",
"structure_string": "C216 Cl24\n1.0\n11.109874 0.010067 3.179309\n3.957114 13.521420 4.767551\n0.035594 -0.032701 20.706148\nC Cl\n216 24\ndirect\n0.582169 0.824246 0.217178 C\n0.417831 0.175754 0.782822 C\n0.607276 0.733894 0.270565 C\n0.392724 0.266106 0.729435 C\n0.552157 0.733986 0.341990 C\n0.447843 0.266014 0.658010 C\n0.495576 0.826294 0.358936 C\n0.504424 0.173706 0.641064 C\n0.472325 0.916254 0.306121 C\n0.527675 0.083746 0.693879 C\n0.503431 0.914829 0.235386 C\n0.496569 0.085171 0.764614 C\n0.421818 0.987375 0.190203 C\n0.578182 0.012625 0.809797 C\n0.418047 0.970866 0.126308 C\n0.581953 0.029134 0.873692 C\n0.516017 0.891984 0.102017 C\n0.483983 0.108016 0.897983 C\n0.599271 0.820119 0.146478 C\n0.400729 0.179881 0.853522 C\n0.664658 0.728561 0.129358 C\n0.335342 0.271439 0.870642 C\n0.691542 0.639122 0.182125 C\n0.308458 0.360878 0.817875 C\n0.651259 0.640000 0.252977 C\n0.348741 0.360000 0.747023 C\n0.613619 0.555957 0.300260 C\n0.386381 0.444043 0.699740 C\n0.532490 0.563818 0.365821 C\n0.467510 0.436182 0.634179 C\n0.513282 0.650049 0.388774 C\n0.486718 0.349951 0.611226 C\n0.418293 0.666035 0.447706 C\n0.581707 0.333965 0.552294 C\n0.364515 0.759857 0.462859 C\n0.635485 0.240143 0.537141 C\n0.403246 0.839132 0.419611 C\n0.596754 0.160868 0.580389 C\n0.318830 0.944267 0.409401 C\n0.681170 0.055733 0.590599 C\n0.366766 0.986717 0.333951 C\n0.633234 0.013283 0.666049 C\n0.289280 0.055060 0.291191 C\n0.710720 0.944940 0.708809 C\n0.316335 0.054803 0.220147 C\n0.683665 0.945196 0.779853 C\n0.205131 0.095567 0.192911 C\n0.794869 0.904433 0.807089 C\n0.197011 0.074171 0.134372 C\n0.802989 0.925829 0.865628 C\n0.303545 0.012222 0.099024 C\n0.696455 0.987778 0.900976 C\n0.285429 0.968703 0.050143 C\n0.714571 0.031297 0.949857 C\n0.387685 0.902198 0.021021 C\n0.612315 0.097802 0.978979 C\n0.502391 0.865198 0.045149 C\n0.497609 0.134802 0.954851 C\n0.570810 0.772926 0.029414 C\n0.429190 0.227074 0.970586 C\n0.652149 0.705356 0.070433 C\n0.347851 0.294644 0.929567 C\n0.679835 0.594596 0.082049 C\n0.320165 0.405404 0.917951 C\n0.698717 0.558889 0.156242 C\n0.301283 0.441111 0.843758 C\n0.662376 0.479619 0.201002 C\n0.337624 0.520381 0.798998 C\n0.619855 0.478447 0.272305 C\n0.380145 0.521553 0.727695 C\n0.538523 0.418104 0.303424 C\n0.461477 0.581896 0.696576 C\n0.452815 0.430113 0.363881 C\n0.547185 0.569887 0.636119 C\n0.448317 0.502609 0.397083 C\n0.551683 0.497391 0.602917 C\n0.338481 0.533542 0.448542 C\n0.661519 0.466458 0.551458 C\n0.331621 0.609386 0.475827 C\n0.668379 0.390614 0.524173 C\n0.211687 0.664692 0.515180 C\n0.788313 0.335308 0.484820 C\n0.235217 0.770894 0.506042 C\n0.764783 0.229106 0.493958 C\n0.144873 0.861444 0.467872 C\n0.855127 0.138556 0.532128 C\n0.181645 0.945005 0.420216 C\n0.818355 0.054995 0.579784 C\n0.102935 0.015011 0.373577 C\n0.897065 0.984989 0.626423 C\n0.151131 0.096513 0.316707 C\n0.848869 0.903487 0.683293 C\n0.094370 0.134824 0.246306 C\n0.905630 0.865176 0.753694 C\n0.986101 0.098655 0.248223 C\n0.013899 0.901345 0.751777 C\n0.970335 0.094792 0.184793 C\n0.029665 0.905208 0.815207 C\n0.069049 0.099875 0.118280 C\n0.930951 0.900125 0.881720 C\n0.057988 0.022332 0.089119 C\n0.942012 0.977668 0.910881 C\n0.159198 0.963615 0.053308 C\n0.840802 0.036385 0.946692 C\n0.145951 0.873597 0.046292 C\n0.854049 0.126403 0.953708 C\n0.254351 0.807835 0.014990 C\n0.745649 0.192165 0.985010 C\n0.376027 0.834878 0.983508 C\n0.623973 0.165122 0.016492 C\n0.505375 0.742820 0.990019 C\n0.494625 0.257180 0.009981 C\n0.485963 0.641703 0.030348 C\n0.514037 0.358297 0.969652 C\n0.565416 0.569600 0.076196 C\n0.434584 0.430400 0.923804 C\n0.526462 0.487979 0.124787 C\n0.473538 0.512021 0.875213 C\n0.605996 0.418879 0.179217 C\n0.394004 0.581121 0.820783 C\n0.530053 0.367921 0.251900 C\n0.469947 0.632079 0.748100 C\n0.393662 0.380793 0.254384 C\n0.606338 0.619207 0.745616 C\n0.315674 0.375645 0.319491 C\n0.684326 0.624355 0.680509 C\n0.348452 0.382500 0.383926 C\n0.651548 0.617500 0.616074 C\n0.226460 0.447627 0.415405 C\n0.773540 0.552373 0.584595 C\n0.220633 0.515636 0.449453 C\n0.779367 0.484364 0.550547 C\n0.103923 0.593490 0.458280 C\n0.896077 0.406510 0.541720 C\n0.101367 0.669686 0.487385 C\n0.898633 0.330314 0.512615 C\n0.006770 0.757078 0.479267 C\n0.993230 0.242922 0.520733 C\n0.029087 0.852725 0.468383 C\n0.970913 0.147275 0.531617 C\n0.947859 0.924995 0.424914 C\n0.052141 0.075005 0.575086 C\n0.984659 0.004439 0.373612 C\n0.015341 0.995561 0.626388 C\n0.924947 0.045905 0.312091 C\n0.075053 0.954095 0.687909 C\n0.837601 0.001295 0.307640 C\n0.162399 0.998705 0.692360 C\n0.828017 0.993081 0.242688 C\n0.171983 0.006919 0.757312 C\n0.896089 0.037604 0.182554 C\n0.103911 0.962396 0.817446 C\n0.951915 0.989110 0.127133 C\n0.048085 0.010890 0.872867 C\n0.945297 0.893312 0.133358 C\n0.054703 0.106688 0.866642 C\n0.040506 0.836945 0.088749 C\n0.959494 0.163055 0.911251 C\n0.047437 0.734231 0.102142 C\n0.952563 0.265769 0.897858 C\n0.152604 0.675565 0.065516 C\n0.847396 0.324435 0.934484 C\n0.256605 0.711139 0.025224 C\n0.743395 0.288861 0.974776 C\n0.371172 0.628626 0.033786 C\n0.628828 0.371374 0.966214 C\n0.335219 0.545002 0.079551 C\n0.664781 0.454998 0.920449 C\n0.407304 0.475607 0.128746 C\n0.592696 0.524393 0.871254 C\n0.340350 0.421815 0.192564 C\n0.659650 0.578185 0.807436 C\n0.207886 0.445662 0.201157 C\n0.792114 0.554338 0.798843 C\n0.129397 0.445774 0.267681 C\n0.870603 0.554226 0.732319 C\n0.183398 0.412682 0.325584 C\n0.816602 0.587318 0.674416 C\n0.129286 0.461275 0.380953 C\n0.870714 0.538725 0.619047 C\n0.024904 0.546528 0.376415 C\n0.975096 0.453472 0.623585 C\n0.007538 0.610475 0.419701 C\n0.992462 0.389525 0.580299 C\n0.913370 0.704427 0.408244 C\n0.086630 0.295573 0.591756 C\n0.910560 0.773125 0.443031 C\n0.089440 0.226875 0.556969 C\n0.866869 0.877340 0.415245 C\n0.133131 0.122660 0.584755 C\n0.814192 0.913592 0.357490 C\n0.185808 0.086408 0.642510 C\n0.808537 0.846204 0.322384 C\n0.191463 0.153796 0.677616 C\n0.817534 0.896022 0.250295 C\n0.182466 0.103978 0.749705 C\n0.878054 0.844108 0.198238 C\n0.121946 0.155892 0.801762 C\n0.910409 0.737453 0.219843 C\n0.089591 0.262547 0.780157 C\n0.982439 0.684384 0.167629 C\n0.017561 0.315616 0.832371 C\n0.025728 0.580146 0.190154 C\n0.974272 0.419854 0.809846 C\n0.137575 0.524169 0.153015 C\n0.862425 0.475831 0.846985 C\n0.200401 0.571827 0.093307 C\n0.799599 0.428173 0.906693 C\n0.020973 0.531015 0.262136 C\n0.979027 0.468985 0.737864 C\n0.970680 0.583998 0.313925 C\n0.029320 0.416002 0.686075 C\n0.903188 0.687043 0.293081 C\n0.096812 0.312957 0.706920 C\n0.861410 0.742970 0.344826 C\n0.138590 0.257030 0.655174 C\n0.341914 0.006754 0.465997 Cl\n0.658086 0.993246 0.534003 Cl\n0.821385 0.546590 0.022523 Cl\n0.178615 0.453410 0.977477 Cl\n0.183081 0.597756 0.605914 Cl\n0.816919 0.402244 0.394086 Cl\n0.234789 0.790976 0.587793 Cl\n0.765211 0.209024 0.412207 Cl\n0.124597 0.194873 0.357377 Cl\n0.875403 0.805127 0.642623 Cl\n0.045754 0.269220 0.217540 Cl\n0.954246 0.730780 0.782460 Cl\n0.036613 0.221867 0.056168 Cl\n0.963387 0.778133 0.943832 Cl\n0.364251 0.899588 0.893379 Cl\n0.635749 0.100412 0.106621 Cl\n0.603394 0.731568 0.906357 Cl\n0.396606 0.268432 0.093643 Cl\n0.726938 0.329878 0.136392 Cl\n0.273062 0.670122 0.863608 Cl\n0.603750 0.235545 0.278757 Cl\n0.396250 0.764455 0.721243 Cl\n0.389801 0.260787 0.445635 Cl\n0.610199 0.739213 0.554365 Cl\n",
"nsites": 240,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.839818023957307,
"density_atomic": 0.07718353984927019,
"volume": 3109.471274169208,
"volume_molar": 7.802364042593135,
"formula_full": "C216 Cl24",
"formula_reduced": "C9Cl",
"formula_anonymous": "AB9",
"energy": -2000.87521239,
"energy_per_atom": -8.336980051625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1986.13921239,
"band_gap": 1.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.900000Z",
"spacegroup": 2
}
]
}