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{
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"results": [
{
"id": "mp-1198971",
"created_at": "2022-09-04T14:42:08.685638Z",
"structure_string": "K5 Rb10 Ga5 F30\n1.0\n-7.007909 7.007909 4.506732\n7.007909 -7.007909 4.506732\n7.007909 7.007909 -4.506732\nK Rb Ga F\n5 10 5 30\ndirect\n0.500000 0.500000 0.000000 K\n0.732537 0.088847 0.821384 K\n0.911153 0.732537 0.643690 K\n0.267463 0.911153 0.178616 K\n0.088847 0.267463 0.356310 K\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.378825 0.060737 0.893865 Rb\n0.484960 0.378825 0.318088 Rb\n0.166872 0.484960 0.106135 Rb\n0.060737 0.166872 0.681912 Rb\n0.621175 0.939263 0.106135 Rb\n0.515040 0.621175 0.681912 Rb\n0.833128 0.515040 0.893865 Rb\n0.939263 0.833128 0.318088 Rb\n0.000000 0.000000 0.000000 Ga\n0.196372 0.595420 0.791792 Ga\n0.404580 0.196372 0.600953 Ga\n0.803628 0.404580 0.208208 Ga\n0.595420 0.803628 0.399047 Ga\n0.064189 0.877229 0.941419 F\n0.122771 0.064189 0.186960 F\n0.935811 0.122771 0.058581 F\n0.877229 0.935811 0.813040 F\n0.213403 0.213403 0.000000 F\n0.786597 0.786597 0.000000 F\n0.326854 0.551530 0.878384 F\n0.448470 0.326854 0.775323 F\n0.673146 0.448470 0.121616 F\n0.551530 0.673146 0.224677 F\n0.154117 0.463601 0.617718 F\n0.536399 0.154117 0.690516 F\n0.845883 0.536399 0.382282 F\n0.463601 0.845883 0.309484 F\n0.067391 0.638112 0.705504 F\n0.361888 0.067391 0.429279 F\n0.932609 0.361888 0.294496 F\n0.638112 0.932609 0.570721 F\n0.242474 0.726603 0.969077 F\n0.273397 0.242474 0.515871 F\n0.757526 0.273397 0.030923 F\n0.726603 0.757526 0.484129 F\n0.416027 0.812636 0.795786 F\n0.620241 0.416027 0.603390 F\n0.016851 0.620241 0.204214 F\n0.812636 0.016851 0.396610 F\n0.583973 0.187364 0.204214 F\n0.379759 0.583973 0.396610 F\n0.983149 0.379759 0.795786 F\n0.187364 0.983149 0.603390 F\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Rb",
"density": 3.6926494404611154,
"density_atomic": 0.056476967921098506,
"volume": 885.3166492551939,
"volume_molar": 10.663002957972655,
"formula_full": "K5 Rb10 Ga5 F30",
"formula_reduced": "KRb2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -241.34463675,
"energy_per_atom": -4.826892735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.48463675,
"band_gap": 5.7756,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.907000Z",
"spacegroup": 87
},
{
"id": "mp-733457",
"created_at": "2022-09-04T14:42:09.736761Z",
"structure_string": "Cs4 Na8 H60 O36\n1.0\n6.088838 0.000000 0.000000\n0.000000 12.465083 0.000000\n0.000000 0.000000 13.914401\nCs Na H O\n4 8 60 36\ndirect\n0.580226 0.499960 0.099150 Cs\n0.419774 0.999960 0.900850 Cs\n0.580226 0.999960 0.400850 Cs\n0.419774 0.499960 0.599150 Cs\n0.738217 0.177609 0.160058 Na\n0.261783 0.677609 0.839942 Na\n0.738217 0.677609 0.339942 Na\n0.261783 0.177609 0.660058 Na\n0.242274 0.154847 0.141051 Na\n0.757726 0.654847 0.858949 Na\n0.242274 0.654847 0.358949 Na\n0.757726 0.154847 0.641051 Na\n0.121859 0.253237 0.429130 H\n0.878141 0.753237 0.570870 H\n0.121859 0.753237 0.070870 H\n0.878141 0.253237 0.929130 H\n0.122082 0.399563 0.311239 H\n0.877918 0.899563 0.688761 H\n0.122082 0.899563 0.188761 H\n0.877918 0.399563 0.811239 H\n0.179553 0.327221 0.885657 H\n0.820447 0.827221 0.114343 H\n0.179553 0.827221 0.614343 H\n0.820447 0.327221 0.385657 H\n0.921574 0.105461 0.991435 H\n0.078426 0.605461 0.008565 H\n0.921574 0.605461 0.508565 H\n0.078426 0.105461 0.491435 H\n0.941804 0.991775 0.048702 H\n0.058196 0.491775 0.951298 H\n0.941804 0.491775 0.451298 H\n0.058196 0.991775 0.548702 H\n0.060512 0.137843 0.329067 H\n0.939488 0.637843 0.670933 H\n0.060512 0.637843 0.170933 H\n0.939488 0.137843 0.829067 H\n0.055533 0.032980 0.264838 H\n0.944467 0.532980 0.735162 H\n0.055533 0.532980 0.235162 H\n0.944467 0.032980 0.764838 H\n0.072117 0.359754 0.167247 H\n0.927883 0.859754 0.832753 H\n0.072117 0.859754 0.332753 H\n0.927883 0.359754 0.667247 H\n0.047805 0.335928 0.054016 H\n0.952195 0.835928 0.945984 H\n0.047805 0.835928 0.445984 H\n0.952195 0.335928 0.554016 H\n0.589868 0.227830 0.989373 H\n0.410132 0.727830 0.010627 H\n0.589868 0.727830 0.510627 H\n0.410132 0.227830 0.489373 H\n0.366506 0.295181 0.000663 H\n0.633494 0.795181 0.999337 H\n0.366506 0.795181 0.499337 H\n0.633494 0.295181 0.500663 H\n0.416041 0.974473 0.179754 H\n0.583959 0.474473 0.820246 H\n0.416041 0.474473 0.320246 H\n0.583959 0.974473 0.679754 H\n0.631783 0.961574 0.113536 H\n0.368217 0.461574 0.886464 H\n0.631783 0.461574 0.386464 H\n0.368217 0.961574 0.613536 H\n0.382699 0.220222 0.325414 H\n0.617301 0.720222 0.674586 H\n0.382699 0.720222 0.174586 H\n0.617301 0.220222 0.825414 H\n0.387721 0.313648 0.254326 H\n0.612279 0.813648 0.745674 H\n0.387721 0.813648 0.245674 H\n0.612279 0.313648 0.754326 H\n0.212653 0.189666 0.417926 O\n0.787347 0.689666 0.582074 O\n0.212653 0.689666 0.082074 O\n0.787347 0.189666 0.917926 O\n0.209167 0.423213 0.256140 O\n0.790833 0.923213 0.743860 O\n0.209167 0.923213 0.243860 O\n0.790833 0.423213 0.756140 O\n0.181152 0.371647 0.943492 O\n0.818848 0.871647 0.056508 O\n0.181152 0.871647 0.556508 O\n0.818848 0.371647 0.443492 O\n0.007776 0.065064 0.041473 O\n0.992224 0.565064 0.958527 O\n0.007776 0.565064 0.458527 O\n0.992224 0.065064 0.541473 O\n0.979758 0.104265 0.273485 O\n0.020242 0.604265 0.726515 O\n0.979758 0.604265 0.226515 O\n0.020242 0.104265 0.773485 O\n0.990395 0.315138 0.118427 O\n0.009605 0.815138 0.881573 O\n0.990395 0.815138 0.381573 O\n0.009605 0.315138 0.618427 O\n0.473779 0.249377 0.037723 O\n0.526221 0.749377 0.962277 O\n0.473779 0.749377 0.462277 O\n0.526221 0.249377 0.537723 O\n0.530845 0.015836 0.142746 O\n0.469155 0.515836 0.857254 O\n0.530845 0.515836 0.357254 O\n0.469155 0.015836 0.642746 O\n0.462160 0.242986 0.265234 O\n0.537840 0.742986 0.734766 O\n0.462160 0.742986 0.234766 O\n0.537840 0.242986 0.765234 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Cs",
"Na",
"H",
"O"
],
"chemical_system": "Cs-H-Na-O",
"density": 2.1258371745537072,
"density_atomic": 0.10226561780316773,
"volume": 1056.0734127462988,
"volume_molar": 5.888724763381287,
"formula_full": "Cs4 Na8 H60 O36",
"formula_reduced": "CsNa2(H5O3)3",
"formula_anonymous": "AB2C9D15",
"energy": -546.55342861,
"energy_per_atom": -5.060679894537037,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -521.82142861,
"band_gap": 4.43,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.683000Z",
"spacegroup": 29
},
{
"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\n0.412334 0.926013 0.479403 F\n0.930944 0.036754 0.917657 F\n0.430944 0.463246 0.082343 F\n0.069056 0.536754 0.582343 F\n0.569056 0.963246 0.417657 F\n0.069056 0.963246 0.082343 F\n0.569056 0.536754 0.917657 F\n0.930944 0.463246 0.417657 F\n0.430944 0.036754 0.582343 F\n0.892849 0.971980 0.452317 F\n0.392849 0.528020 0.547683 F\n0.107151 0.471980 0.047683 F\n0.607151 0.028020 0.952317 F\n0.107151 0.028020 0.547683 F\n0.607151 0.471980 0.452317 F\n0.892849 0.528020 0.952317 F\n0.392849 0.971980 0.047683 F\n0.038461 0.042246 0.405564 F\n0.538461 0.457754 0.594436 F\n0.961539 0.542246 0.094436 F\n0.461539 0.957754 0.905564 F\n0.961539 0.957754 0.594436 F\n0.461539 0.542246 0.405564 F\n0.038461 0.457754 0.905564 F\n0.538461 0.042246 0.094436 F\n0.952765 0.096801 0.526357 F\n0.452765 0.403199 0.473643 F\n0.047235 0.596801 0.973643 F\n0.547235 0.903199 0.026357 F\n0.047235 0.903199 0.473643 F\n0.547235 0.596801 0.526357 F\n0.952765 0.403199 0.026357 F\n0.452765 0.096801 0.973643 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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