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{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 0.793686 F\n0.651362 0.012216 0.706314 F\n0.151362 0.487784 0.293686 F\n0.348638 0.512216 0.793686 F\n0.848638 0.987784 0.206314 F\n0.108470 0.949626 0.281590 F\n0.608470 0.550374 0.718410 F\n0.891530 0.449626 0.218410 F\n0.391530 0.050374 0.781590 F\n0.891530 0.050374 0.718410 F\n0.391530 0.449626 0.281590 F\n0.108470 0.550374 0.781590 F\n0.608470 0.949626 0.218410 F\n0.204183 0.075087 0.294798 F\n0.704183 0.424913 0.705202 F\n0.795817 0.575087 0.205202 F\n0.295817 0.924913 0.794798 F\n0.795817 0.924913 0.705202 F\n0.295817 0.575087 0.294798 F\n0.204183 0.424913 0.794798 F\n0.704183 0.075087 0.205202 F\n0.333148 0.094820 0.144798 F\n0.833148 0.405180 0.855202 F\n0.666852 0.594820 0.355202 F\n0.166852 0.905180 0.644798 F\n0.666852 0.905180 0.855202 F\n0.166852 0.594820 0.144798 F\n0.333148 0.405180 0.644798 F\n0.833148 0.094820 0.355202 F\n0.156525 0.107763 0.137301 F\n0.656525 0.392237 0.862699 F\n0.843475 0.607763 0.362699 F\n0.343475 0.892237 0.637301 F\n0.843475 0.892237 0.862699 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F\n0.868259 0.204746 0.219022 Se\n0.368259 0.295254 0.780978 Se\n0.131741 0.704746 0.280978 Se\n0.631741 0.795254 0.719022 Se\n0.131741 0.795254 0.780978 Se\n0.631741 0.704746 0.219022 Se\n0.868259 0.295254 0.719022 Se\n0.368259 0.204746 0.280978 Se\n0.001352 0.323466 0.313887 Se\n0.501352 0.176534 0.686113 Se\n0.998648 0.823466 0.186113 Se\n0.498648 0.676534 0.813887 Se\n0.998648 0.676534 0.686113 Se\n0.498648 0.823466 0.313887 Se\n0.001352 0.176534 0.813887 Se\n0.501352 0.323466 0.186113 Se\n0.073473 0.213121 0.346876 Se\n0.573473 0.286879 0.653124 Se\n0.926527 0.713121 0.153124 Se\n0.426527 0.786879 0.846876 Se\n0.926527 0.786879 0.653124 Se\n0.426527 0.713121 0.346876 Se\n0.073473 0.286879 0.846876 Se\n0.573473 0.213121 0.153124 Se\n0.066286 0.338510 0.196069 Se\n0.566286 0.161490 0.803931 Se\n0.933714 0.838510 0.303931 Se\n0.433714 0.661490 0.696069 Se\n0.933714 0.661490 0.803931 Se\n0.433714 0.838510 0.196069 Se\n0.066286 0.161490 0.696069 Se\n0.566286 0.338510 0.303931 Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
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"energy_uncorrected": -1049.13630747,
"band_gap": 1.7622000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1210452",
"created_at": "2022-09-04T14:42:13.919220Z",
"structure_string": "S32 Cl128\n1.0\n16.933199 -0.000000 0.000000\n0.000000 16.933199 -0.000000\n0.000000 -0.000000 16.933199\nS Cl\n32 128\ndirect\n0.087348 0.087348 0.087348 S\n0.912652 0.912652 0.087348 S\n0.912652 0.087348 0.912652 S\n0.587348 0.587348 0.587348 S\n0.087348 0.912652 0.912652 S\n0.412652 0.412652 0.587348 S\n0.587348 0.412652 0.412652 S\n0.412652 0.587348 0.412652 S\n0.089655 0.402683 0.328832 S\n0.910345 0.597317 0.328832 S\n0.910345 0.402683 0.671168 S\n0.328832 0.089655 0.402683 S\n0.902683 0.589655 0.828832 S\n0.089655 0.597317 0.671168 S\n0.328832 0.910345 0.597317 S\n0.097317 0.410345 0.828832 S\n0.671168 0.910345 0.402683 S\n0.902683 0.410345 0.171168 S\n0.671168 0.089655 0.597317 S\n0.097317 0.589655 0.171168 S\n0.402683 0.328832 0.089655 S\n0.589655 0.828832 0.902683 S\n0.402683 0.671168 0.910345 S\n0.410345 0.171168 0.902683 S\n0.597317 0.671168 0.089655 S\n0.589655 0.171168 0.097317 S\n0.597317 0.328832 0.910345 S\n0.410345 0.828832 0.097317 S\n0.828832 0.902683 0.589655 S\n0.828832 0.097317 0.410345 S\n0.171168 0.097317 0.589655 S\n0.171168 0.902683 0.410345 S\n0.074499 0.281557 0.317452 Cl\n0.925501 0.718443 0.317452 Cl\n0.925501 0.281557 0.682548 Cl\n0.317452 0.074499 0.281557 Cl\n0.781557 0.574499 0.817452 Cl\n0.074499 0.718443 0.682548 Cl\n0.317452 0.925501 0.718443 Cl\n0.218443 0.425501 0.817452 Cl\n0.682548 0.925501 0.281557 Cl\n0.781557 0.425501 0.182548 Cl\n0.682548 0.074499 0.718443 Cl\n0.218443 0.574499 0.182548 Cl\n0.281557 0.317452 0.074499 Cl\n0.574499 0.817452 0.781557 Cl\n0.281557 0.682548 0.925501 Cl\n0.425501 0.182548 0.781557 Cl\n0.718443 0.682548 0.074499 Cl\n0.574499 0.182548 0.218443 Cl\n0.718443 0.317452 0.925501 Cl\n0.425501 0.817452 0.218443 Cl\n0.817452 0.781557 0.574499 Cl\n0.817452 0.218443 0.425501 Cl\n0.182548 0.218443 0.574499 Cl\n0.182548 0.781557 0.425501 Cl\n0.047417 0.095469 0.592246 Cl\n0.952583 0.904531 0.592246 Cl\n0.952583 0.095469 0.407754 Cl\n0.592246 0.047417 0.095469 Cl\n0.595469 0.547417 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Cl\n0.578310 0.710095 0.581105 Cl\n0.081105 0.789905 0.921690 Cl\n0.421690 0.289905 0.581105 Cl\n0.918895 0.789905 0.078310 Cl\n0.578310 0.289905 0.418895 Cl\n0.918895 0.210095 0.921690 Cl\n0.421690 0.710095 0.418895 Cl\n0.710095 0.581105 0.578310 Cl\n0.710095 0.418895 0.421690 Cl\n0.289905 0.418895 0.578310 Cl\n0.289905 0.581105 0.421690 Cl\n0.424223 0.424223 0.424223 Cl\n0.575777 0.575777 0.424223 Cl\n0.575777 0.424223 0.575777 Cl\n0.924223 0.924223 0.924223 Cl\n0.424223 0.575777 0.575777 Cl\n0.075777 0.075777 0.924223 Cl\n0.924223 0.075777 0.075777 Cl\n0.075777 0.924223 0.075777 Cl\n0.210658 0.405870 0.311825 Cl\n0.789342 0.594130 0.311825 Cl\n0.789342 0.405870 0.688175 Cl\n0.311825 0.210658 0.405870 Cl\n0.905870 0.710658 0.811825 Cl\n0.210658 0.594130 0.688175 Cl\n0.311825 0.789342 0.594130 Cl\n0.094130 0.289342 0.811825 Cl\n0.688175 0.789342 0.405870 Cl\n0.905870 0.289342 0.188175 Cl\n0.688175 0.210658 0.594130 Cl\n0.094130 0.710658 0.188175 Cl\n0.405870 0.311825 0.210658 Cl\n0.710658 0.811825 0.905870 Cl\n0.405870 0.688175 0.789342 Cl\n0.289342 0.188175 0.905870 Cl\n0.594130 0.688175 0.210658 Cl\n0.710658 0.188175 0.094130 Cl\n0.594130 0.311825 0.789342 Cl\n0.289342 0.811825 0.094130 Cl\n0.811825 0.905870 0.710658 Cl\n0.811825 0.094130 0.289342 Cl\n0.188175 0.094130 0.710658 Cl\n0.188175 0.905870 0.289342 Cl\n0.069380 0.420664 0.171808 Cl\n0.930620 0.579336 0.171808 Cl\n0.930620 0.420664 0.828192 Cl\n0.171808 0.069380 0.420664 Cl\n0.920664 0.569380 0.671808 Cl\n0.069380 0.579336 0.828192 Cl\n0.171808 0.930620 0.579336 Cl\n0.079336 0.430620 0.671808 Cl\n0.828192 0.930620 0.420664 Cl\n0.920664 0.430620 0.328192 Cl\n0.828192 0.069380 0.579336 Cl\n0.079336 0.569380 0.328192 Cl\n0.420664 0.171808 0.069380 Cl\n0.569380 0.671808 0.920664 Cl\n0.420664 0.828192 0.930620 Cl\n0.430620 0.328192 0.920664 Cl\n0.579336 0.828192 0.069380 Cl\n0.569380 0.328192 0.079336 Cl\n0.579336 0.171808 0.930620 Cl\n0.430620 0.671808 0.079336 Cl\n0.671808 0.920664 0.569380 Cl\n0.671808 0.079336 0.430620 Cl\n0.328192 0.079336 0.569380 Cl\n0.328192 0.920664 0.430620 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"S",
"Cl"
],
"chemical_system": "Cl-S",
"density": 1.9029359790287368,
"density_atomic": 0.032953606074810654,
"volume": 4855.31081596263,
"volume_molar": 18.274603229548383,
"formula_full": "S32 Cl128",
"formula_reduced": "SCl4",
"formula_anonymous": "AB4",
"energy": -471.1048526899999,
"energy_per_atom": -2.9444053293124997,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -392.51285269,
"band_gap": 2.646,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.236000Z",
"spacegroup": 218
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
"structure_string": "Ga8 Si24 H276 C110 S8\n1.0\n11.040693 6.374340 11.480218\n-11.040690 6.374348 11.480210\n0.000008 -12.748690 11.480215\nGa Si H C S\n8 24 276 110 8\ndirect\n0.291927 0.128062 0.267725 Ga\n0.128076 0.267724 0.291912 Ga\n0.267737 0.291913 0.128063 Ga\n0.708073 0.871938 0.732275 Ga\n0.871924 0.732276 0.708088 Ga\n0.732263 0.708087 0.871937 Ga\n0.309200 0.309184 0.309186 Ga\n0.690800 0.690816 0.690814 Ga\n0.450242 0.987158 0.271788 Si\n0.987161 0.271787 0.450240 Si\n0.271788 0.450241 0.987159 Si\n0.549758 0.012842 0.728212 Si\n0.012839 0.728213 0.549760 Si\n0.728212 0.549759 0.012841 Si\n0.294928 0.958118 0.392711 Si\n0.958120 0.392710 0.294927 Si\n0.392712 0.294928 0.958117 Si\n0.705072 0.041882 0.607289 Si\n0.041880 0.607290 0.705073 Si\n0.607288 0.705072 0.041883 Si\n0.299787 0.953873 0.209587 Si\n0.953875 0.209586 0.299786 Si\n0.209588 0.299786 0.953874 Si\n0.700213 0.046127 0.790413 Si\n0.046125 0.790414 0.700214 Si\n0.790412 0.700214 0.046126 Si\n0.419264 0.451022 0.295839 Si\n0.451027 0.295839 0.419261 Si\n0.295844 0.419258 0.451020 Si\n0.580736 0.548978 0.704161 Si\n0.548973 0.704161 0.580739 Si\n0.704156 0.580742 0.548980 Si\n0.479202 0.965269 0.126908 H\n0.965269 0.126908 0.479202 H\n0.126908 0.479202 0.965269 H\n0.520798 0.034731 0.873092 H\n0.034731 0.873092 0.520798 H\n0.873092 0.520798 0.034731 H\n0.484393 0.065786 0.137026 H\n0.065786 0.137025 0.484393 H\n0.137026 0.484393 0.065786 H\n0.515607 0.934214 0.862974 H\n0.934214 0.862975 0.515607 H\n0.862974 0.515607 0.934214 H\n0.562619 0.987895 0.162104 H\n0.987895 0.162104 0.562619 H\n0.162104 0.562619 0.987895 H\n0.437381 0.012105 0.837896 H\n0.012105 0.837896 0.437381 H\n0.837896 0.437381 0.012105 H\n0.476134 0.048278 0.386772 H\n0.048278 0.386771 0.476133 H\n0.386771 0.476134 0.048277 H\n0.523866 0.951722 0.613228 H\n0.951722 0.613229 0.523867 H\n0.613229 0.523866 0.951723 H\n0.560744 0.035339 0.312116 H\n0.035339 0.312116 0.560744 H\n0.312116 0.560744 0.035339 H\n0.439256 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S\n0.770077 0.794727 0.624873 S\n0.794710 0.624874 0.770094 S\n0.624860 0.770093 0.794727 S\n",
"nsites": 426,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"S"
],
"chemical_system": "C-Ga-H-S-Si",
"density": 1.0576806732473845,
"density_atomic": 0.08787726561304585,
"volume": 4847.670179860012,
"volume_molar": 6.8528995730449545,
"formula_full": "Ga8 Si24 H276 C110 S8",
"formula_reduced": "Ga4Si12H138C55S4",
"formula_anonymous": "A4B4C12D55E138",
"energy": -2227.69903371,
"energy_per_atom": -5.22934045471831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2223.67503371,
"band_gap": 3.7169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.230000Z",
"spacegroup": 148
},
{
"id": "mp-1208704",
"created_at": "2022-09-04T14:42:05.916085Z",
"structure_string": "Tb2 Zn1 Sn3\n1.0\n10.336248 0.000000 0.000000\n0.000000 10.336248 0.000000\n0.000000 0.000000 45.322748\nTb Zn Sn\n2 1 3\ndirect\n0.500000 0.500000 0.250147 Tb\n0.500000 0.500000 0.749853 Tb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.685047 Sn\n0.500000 0.500000 0.314953 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Zn",
"Sn"
],
"chemical_system": "Sn-Tb-Zn",
"density": 0.2535598101856546,
"density_atomic": 0.0012391080388687453,
"volume": 4842.192780443708,
"volume_molar": 486.0061085147965,
"formula_full": "Tb2 Zn1 Sn3",
"formula_reduced": "Tb2ZnSn3",
"formula_anonymous": "AB2C3",
"energy": -8.21484536,
"energy_per_atom": -1.3691408933333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
},
{
"id": "mp-667324",
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"updated_at": "2021-11-28T01:36:09.483000Z",
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C\n0.193798 0.154721 0.924558 C\n0.693798 0.654721 0.575442 C\n0.693908 0.877660 0.955790 C\n0.193908 0.377660 0.544210 C\n0.306092 0.122340 0.044210 C\n0.806092 0.622340 0.455790 C\n0.854849 0.933768 0.913608 C\n0.354849 0.433768 0.586392 C\n0.145151 0.066232 0.086392 C\n0.645151 0.566232 0.413608 C\n0.955342 0.927811 0.940084 C\n0.455342 0.427811 0.559916 C\n0.044658 0.072189 0.059916 C\n0.544658 0.572189 0.440084 C\n0.947362 0.907148 0.012146 C\n0.447362 0.407148 0.487854 C\n0.052638 0.092852 0.987854 C\n0.552638 0.592852 0.512146 C\n0.842006 0.900358 0.030341 C\n0.342006 0.400358 0.469659 C\n0.157994 0.099642 0.969659 C\n0.657994 0.599642 0.530341 C\n0.784871 0.917056 0.969352 C\n0.284871 0.417056 0.530648 C\n0.215129 0.082944 0.030648 C\n0.715129 0.582944 0.469352 C\n0.008861 0.929721 0.223451 Cl\n0.508861 0.429721 0.276549 Cl\n0.991139 0.070279 0.776549 Cl\n0.491139 0.570279 0.723451 Cl\n0.237206 0.976227 0.311866 Cl\n0.737206 0.476227 0.188134 Cl\n0.762794 0.023773 0.688134 Cl\n0.262794 0.523773 0.811866 Cl\n0.243041 0.888780 0.147626 Cl\n0.743041 0.388780 0.352374 Cl\n0.756959 0.111220 0.852374 Cl\n0.256959 0.611220 0.647626 Cl\n0.146179 0.789028 0.293464 Cl\n0.646179 0.289028 0.206536 Cl\n0.853821 0.210972 0.706536 Cl\n0.353821 0.710972 0.793464 Cl\n0.926261 0.255670 0.403327 Cl\n0.426261 0.755670 0.096673 Cl\n0.073739 0.744330 0.596673 Cl\n0.573739 0.244330 0.903327 Cl\n0.978887 0.069220 0.367094 Cl\n0.478887 0.569220 0.132906 Cl\n0.021113 0.930780 0.632906 Cl\n0.521113 0.430780 0.867094 Cl\n0.844405 0.112181 0.518349 Cl\n0.344405 0.612181 0.981651 Cl\n0.155595 0.887819 0.481651 Cl\n0.655595 0.387819 0.018349 Cl\n0.732553 0.129243 0.350751 Cl\n0.232553 0.629243 0.149249 Cl\n0.267447 0.870757 0.649249 Cl\n0.767447 0.370757 0.850751 Cl\n0.618215 0.135022 0.067973 Cl\n0.118215 0.635022 0.432027 Cl\n0.381785 0.864978 0.932027 Cl\n0.881785 0.364978 0.567973 Cl\n0.520601 0.088111 0.235702 Cl\n0.020601 0.588111 0.264298 Cl\n0.479399 0.911889 0.764298 Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
}
]
}