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H\n0.440712 0.941054 0.754071 H\n0.447008 0.035110 0.693439 H\n0.204274 0.853777 0.109870 H\n0.698899 0.119768 0.295741 H\n0.509840 0.923491 0.547495 H\n0.795726 0.146223 0.890130 H\n0.801101 0.119768 0.795741 H\n0.456547 0.284308 0.801661 H\n0.432126 0.272126 0.896025 H\n0.457483 0.181840 0.366974 H\n0.457483 0.681840 0.133026 H\n0.456547 0.784308 0.698339 H\n0.698899 0.619768 0.204259 H\n0.947008 0.964890 0.806561 H\n0.490160 0.076509 0.452505 H\n0.301101 0.380232 0.795741 H\n0.295726 0.353777 0.890130 H\n0.043453 0.284308 0.301661 H\n0.449286 0.023759 0.577660 H\n0.614237 0.065142 0.465504 H\n0.198899 0.380232 0.295741 H\n0.550714 0.476241 0.077660 H\n0.955633 0.457813 0.299265 H\n0.432126 0.772126 0.603975 H\n0.114237 0.934858 0.034496 H\n0.940712 0.558946 0.754071 H\n0.050714 0.023759 0.077660 H\n0.490160 0.576509 0.047495 H\n0.791962 0.030490 0.861100 H\n0.956547 0.715692 0.698339 H\n0.440712 0.441054 0.745929 H\n0.044367 0.542187 0.700735 H\n0.044367 0.042187 0.799265 H\n0.385763 0.434858 0.965504 H\n0.614237 0.565142 0.034496 H\n0.542517 0.818160 0.633026 H\n0.291962 0.469510 0.861100 H\n0.059288 0.941054 0.254071 H\n0.559288 0.558946 0.254071 H\n0.552992 0.464890 0.193439 H\n0.932126 0.727874 0.603975 H\n0.114237 0.434858 0.465504 H\n0.543453 0.215692 0.301661 H\n0.791962 0.530490 0.638900 H\n0.509840 0.423491 0.952505 H\n0.990160 0.923491 0.047495 H\n0.042517 0.181840 0.866974 H\n0.708038 0.530490 0.138900 H\n0.949286 0.976241 0.922340 H\n0.052992 0.035110 0.193439 H\n0.795726 0.646223 0.609870 H\n0.291962 0.969510 0.638900 H\n0.208038 0.969510 0.138900 H\n0.067874 0.772126 0.103975 H\n0.385763 0.934858 0.534496 H\n0.550714 0.976241 0.422340 H\n0.956547 0.215692 0.801661 H\n0.447008 0.535110 0.806561 H\n0.009840 0.576509 0.547495 H\n0.543453 0.715692 0.198339 H\n0.052992 0.535110 0.306561 H\n0.708038 0.030490 0.361100 H\n0.885763 0.565142 0.534496 H\n0.957483 0.818160 0.133026 H\n0.042517 0.681840 0.633026 H\n0.449286 0.523759 0.922340 H\n0.552992 0.964890 0.306561 H\n0.932126 0.227874 0.896025 H\n0.885763 0.065142 0.965504 H\n0.055285 0.950557 0.070225 C\n0.179300 0.402396 0.350050 C\n0.679300 0.597604 0.149950 C\n0.055285 0.450557 0.429775 C\n0.532163 0.535535 0.201791 C\n0.967427 0.186422 0.855228 C\n0.467427 0.813578 0.644772 C\n0.320700 0.902396 0.649950 C\n0.532573 0.186422 0.355228 C\n0.532163 0.035535 0.298209 C\n0.820700 0.097604 0.850050 C\n0.555285 0.049443 0.429775 C\n0.532573 0.686422 0.144772 C\n0.444715 0.950557 0.570225 C\n0.032163 0.964465 0.201791 C\n0.555285 0.549443 0.070225 C\n0.467837 0.464465 0.798209 C\n0.032573 0.313578 0.355228 C\n0.179300 0.902396 0.149950 C\n0.944715 0.049443 0.929775 C\n0.679300 0.097604 0.350050 C\n0.967837 0.535535 0.701791 C\n0.467427 0.313578 0.855228 C\n0.944715 0.549443 0.570225 C\n0.820700 0.597604 0.649950 C\n0.032163 0.464465 0.298209 C\n0.967427 0.686422 0.644772 C\n0.967837 0.035535 0.798209 C\n0.444715 0.450557 0.929775 C\n0.467837 0.964465 0.701791 C\n0.320700 0.402396 0.850050 C\n0.032573 0.813578 0.144772 C\n0.748509 0.082731 0.615924 I\n0.256319 0.170146 0.474820 I\n0.254455 0.149068 0.250987 I\n0.504605 0.744540 0.889990 I\n0.245545 0.649068 0.749013 I\n0.256319 0.670146 0.025180 I\n0.251491 0.917269 0.384076 I\n0.743681 0.329854 0.974820 I\n0.751491 0.082731 0.115924 I\n0.550833 0.554835 0.599562 I\n0.245545 0.149068 0.750987 I\n0.254455 0.649068 0.249013 I\n0.004605 0.755460 0.889990 I\n0.504605 0.244540 0.610010 I\n0.050833 0.945165 0.599562 I\n0.949167 0.554835 0.099562 I\n0.449167 0.945165 0.099562 I\n0.949167 0.054835 0.400438 I\n0.251491 0.417269 0.115924 I\n0.550833 0.054835 0.900438 I\n0.449167 0.445165 0.400438 I\n0.995395 0.244540 0.110010 I\n0.756319 0.829854 0.025180 I\n0.995395 0.744540 0.389990 I\n0.243681 0.170146 0.974820 I\n0.745545 0.350932 0.750987 I\n0.050833 0.445165 0.900438 I\n0.243681 0.670146 0.525180 I\n0.754455 0.850932 0.249013 I\n0.248509 0.917269 0.884076 I\n0.495395 0.755460 0.389990 I\n0.248509 0.417269 0.615924 I\n0.754455 0.350932 0.250987 I\n0.743681 0.829854 0.525180 I\n0.495395 0.255460 0.110010 I\n0.004605 0.255460 0.610010 I\n0.748509 0.582731 0.884076 I\n0.756319 0.329854 0.474820 I\n0.751491 0.582731 0.384076 I\n0.745545 0.850932 0.749013 I\n0.574165 0.592713 0.142651 N\n0.074165 0.407287 0.357349 N\n0.425835 0.407287 0.857349 N\n0.925835 0.092713 0.857349 N\n0.925835 0.592713 0.642651 N\n0.574165 0.092713 0.357349 N\n0.425835 0.907287 0.642651 N\n0.074165 0.907287 0.142651 N\n","nsites":192,"nelements":5,"elements":["Hg","H","C","I","N"],"chemical_system":"C-H-Hg-I-N","density":3.7644420939201835,"density_atomic":0.049022968084530535,"volume":3916.5315259764257,"volume_molar":12.284325073128974,"formula_full":"Hg16 H96 C32 I40 N8","formula_reduced":"Hg2H12C4I5N","formula_anonymous":"AB2C4D5E12","energy":-813.94718177,"energy_per_atom":-4.239308238385417,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-795.89918177,"band_gap":1.8462,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0085416,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.390000Z","spacegroup":61},{"id":"mp-685555","created_at":"2022-09-04T14:39:35.333522Z","structure_string":"Hg36 As36 S72\n1.0\n46.210701 0.000000 0.000000\n0.000000 9.481015 0.000000\n0.000000 3.326315 8.938406\nHg As S\n36 36 72\ndirect\n0.832618 0.004770 0.491626 Hg\n0.874649 0.378718 0.377228 Hg\n0.792580 0.878561 0.867330 Hg\n0.874937 0.622669 0.619643 Hg\n0.707409 0.877714 0.867919 Hg\n0.665947 0.504012 0.992005 Hg\n0.833530 0.508397 0.990840 Hg\n0.625983 0.377735 0.367806 Hg\n0.499304 0.003991 0.492095 Hg\n0.708447 0.120090 0.119688 Hg\n0.540715 0.377734 0.367843 Hg\n0.791655 0.120245 0.120039 Hg\n0.624903 0.620122 0.619801 Hg\n0.459285 0.877734 0.867843 Hg\n0.667389 0.004048 0.492021 Hg\n0.374017 0.877735 0.867806 Hg\n0.332611 0.504048 0.992021 Hg\n0.541775 0.620125 0.619730 Hg\n0.500696 0.503991 0.992095 Hg\n0.207420 0.378561 0.367330 Hg\n0.292591 0.377714 0.367919 Hg\n0.375097 0.120122 0.119801 Hg\n0.458225 0.120125 0.119730 Hg\n0.166470 0.008397 0.490840 Hg\n0.041383 0.879456 0.876769 Hg\n0.999827 0.509150 0.990577 Hg\n0.208345 0.620245 0.620039 Hg\n0.125351 0.878718 0.877228 Hg\n0.334053 0.004012 0.492005 Hg\n0.291553 0.620090 0.619688 Hg\n0.958617 0.379456 0.376769 Hg\n0.125063 0.122669 0.119643 Hg\n0.167382 0.504770 0.991626 Hg\n0.041502 0.122890 0.119962 Hg\n0.000173 0.009150 0.490577 Hg\n0.958498 0.622890 0.619962 Hg\n0.749865 0.497796 0.386902 As\n0.832425 0.748243 0.250743 As\n0.750009 0.007094 0.495849 As\n0.749936 0.501389 0.979167 As\n0.834274 0.246591 0.751871 As\n0.583338 0.507023 0.995757 As\n0.665580 0.246562 0.750574 As\n0.583326 0.997466 0.886946 As\n0.416674 0.497466 0.386946 As\n0.667787 0.746573 0.250634 As\n0.498918 0.746536 0.250599 As\n0.416662 0.007023 0.495757 As\n0.750042 0.500126 0.610553 As\n0.583349 0.001300 0.479093 As\n0.416651 0.501300 0.979093 As\n0.249991 0.507094 0.995849 As\n0.501082 0.246536 0.750599 As\n0.332213 0.246573 0.750634 As\n0.250135 0.997796 0.886902 As\n0.083359 0.598543 0.531572 As\n0.334420 0.746562 0.250574 As\n0.165726 0.746591 0.251871 As\n0.083344 0.016299 0.497873 As\n0.583334 0.000190 0.110536 As\n0.416666 0.500190 0.610536 As\n0.916641 0.098543 0.031572 As\n0.250064 0.001389 0.479167 As\n0.167575 0.248243 0.750743 As\n0.999240 0.248284 0.752020 As\n0.916656 0.516299 0.997873 As\n0.083409 0.502990 0.983264 As\n0.000760 0.748284 0.252020 As\n0.249958 0.000126 0.110553 As\n0.916591 0.002990 0.483264 As\n0.083450 0.451330 0.405402 As\n0.916550 0.951330 0.905402 As\n0.879328 0.354573 0.112821 S\n0.878357 0.665291 0.334618 S\n0.787109 0.843302 0.608048 S\n0.674465 0.495104 0.722057 S\n0.712974 0.843080 0.608091 S\n0.825153 0.275144 0.505361 S\n0.507797 0.995070 0.222093 S\n0.825498 0.495944 0.722294 S\n0.711479 0.162132 0.833667 S\n0.788299 0.162793 0.834301 S\n0.546288 0.343059 0.108022 S\n0.620384 0.343044 0.107994 S\n0.841814 0.779036 0.003419 S\n0.658390 0.774996 0.003913 S\n0.879286 0.889182 0.643628 S\n0.750060 0.723409 0.029866 S\n0.841194 0.996539 0.222740 S\n0.658890 0.995069 0.222114 S\n0.544815 0.662091 0.333668 S\n0.621871 0.662094 0.333709 S\n0.453712 0.843059 0.608022 S\n0.341110 0.495069 0.722114 S\n0.379616 0.843044 0.607994 S\n0.491700 0.274961 0.503892 S\n0.750043 0.950115 0.279291 S\n0.674990 0.274987 0.503858 S\n0.787213 0.387417 0.141253 S\n0.583349 0.223146 0.529905 S\n0.712670 0.386867 0.141431 S\n0.492203 0.495070 0.722093 S\n0.378129 0.162094 0.833709 S\n0.455185 0.162091 0.833668 S\n0.212891 0.343302 0.108048 S\n0.287026 0.343080 0.108091 S\n0.174502 0.995944 0.222294 S\n0.508300 0.774961 0.003892 S\n0.325010 0.774987 0.003858 S\n0.583336 0.449844 0.779235 S\n0.620638 0.886872 0.641352 S\n0.546058 0.886838 0.641326 S\n0.416651 0.723146 0.029905 S\n0.288521 0.662132 0.333667 S\n0.211701 0.662793 0.334301 S\n0.325535 0.995104 0.222057 S\n0.007907 0.497406 0.723019 S\n0.120672 0.854573 0.612821 S\n0.045932 0.854712 0.612899 S\n0.158186 0.279036 0.503419 S\n0.341610 0.274996 0.503913 S\n0.416664 0.949844 0.279235 S\n0.453942 0.386838 0.141326 S\n0.379362 0.386872 0.141352 S\n0.249940 0.223409 0.529866 S\n0.212787 0.887417 0.641253 S\n0.121643 0.165291 0.834618 S\n0.045229 0.165921 0.835257 S\n0.158806 0.496539 0.722740 S\n0.954068 0.354712 0.112899 S\n0.991649 0.779183 0.004779 S\n0.249957 0.450115 0.779291 S\n0.287330 0.886867 0.641431 S\n0.083310 0.719501 0.041852 S\n0.992093 0.997406 0.223019 S\n0.954771 0.665921 0.335257 S\n0.083297 0.956073 0.283110 S\n0.174847 0.775144 0.005361 S\n0.120714 0.389182 0.143628 S\n0.046096 0.389673 0.143399 S\n0.916690 0.219501 0.541852 S\n0.008351 0.279183 0.504779 S\n0.916703 0.456073 0.783110 S\n0.953904 0.889673 0.643399 S\n","nsites":144,"nelements":3,"elements":["Hg","As","S"],"chemical_system":"As-Hg-S","density":5.184597053692803,"density_atomic":0.036770964748734106,"volume":3916.1333129002937,"volume_molar":16.377434753618534,"formula_full":"Hg36 As36 S72","formula_reduced":"HgAsS2","formula_anonymous":"ABC2","energy":-516.1021882599999,"energy_per_atom":-3.5840429740277773,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-479.88618826,"band_gap":0.9166999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.83e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.348000Z","spacegroup":7},{"id":"mp-1203586","created_at":"2022-09-04T14:43:11.725583Z","structure_string":"Tb40 Rh8 Br72\n1.0\n12.997989 -0.000000 0.000000\n0.000000 12.997989 0.000000\n-6.498995 -6.498995 23.177617\nTb Rh Br\n40 8 72\ndirect\n0.353825 0.507337 0.423095 Tb\n0.069270 0.415758 0.423095 Tb\n0.007337 0.569270 0.923095 Tb\n0.915758 0.853825 0.923095 Tb\n0.646175 0.492663 0.576905 Tb\n0.930730 0.584242 0.576905 Tb\n0.992663 0.430730 0.076905 Tb\n0.084242 0.146175 0.076905 Tb\n0.480022 0.358875 0.311036 Tb\n0.831014 0.452161 0.311036 Tb\n0.858875 0.331014 0.811036 Tb\n0.952161 0.980022 0.811036 Tb\n0.519978 0.641125 0.688964 Tb\n0.168986 0.547839 0.688964 Tb\n0.141125 0.668986 0.188964 Tb\n0.047839 0.019978 0.188964 Tb\n0.391729 0.629887 0.307659 Tb\n0.915930 0.177773 0.307659 Tb\n0.129887 0.415930 0.807659 Tb\n0.677773 0.891729 0.807659 Tb\n0.608271 0.370113 0.692341 Tb\n0.084070 0.822227 0.692341 Tb\n0.870113 0.584070 0.192341 Tb\n0.322227 0.108271 0.192341 Tb\n0.108605 0.566332 0.315879 Tb\n0.207274 0.249547 0.315879 Tb\n0.066332 0.707274 0.815879 Tb\n0.749547 0.608605 0.815879 Tb\n0.891395 0.433668 0.684121 Tb\n0.792726 0.750453 0.684121 Tb\n0.933668 0.292726 0.184121 Tb\n0.250453 0.391395 0.184121 Tb\n0.564590 0.917967 0.433027 Tb\n0.868437 0.015060 0.433027 Tb\n0.417967 0.368437 0.933027 Tb\n0.515060 0.064590 0.933027 Tb\n0.435410 0.082033 0.566973 Tb\n0.131563 0.984940 0.566973 Tb\n0.582033 0.631563 0.066973 Tb\n0.484940 0.935410 0.066973 Tb\n0.286212 0.444488 0.305301 Rh\n0.019089 0.360813 0.305301 Rh\n0.944488 0.519089 0.805301 Rh\n0.860813 0.786212 0.805301 Rh\n0.713788 0.555512 0.694699 Rh\n0.980911 0.639187 0.694699 Rh\n0.055512 0.480911 0.194699 Rh\n0.139187 0.213788 0.194699 Rh\n0.272897 0.322653 0.449667 Br\n0.176769 0.627014 0.449667 Br\n0.822653 0.676769 0.949667 Br\n0.127014 0.772897 0.949667 Br\n0.727103 0.677347 0.550333 Br\n0.823231 0.372986 0.550333 Br\n0.177347 0.323231 0.050333 Br\n0.872986 0.227103 0.050333 Br\n0.458385 0.282726 0.186902 Br\n0.728517 0.404176 0.186902 Br\n0.782726 0.228517 0.686902 Br\n0.904176 0.958385 0.686902 Br\n0.541615 0.717274 0.813098 Br\n0.271483 0.595824 0.813098 Br\n0.217274 0.771483 0.313098 Br\n0.095824 0.041615 0.313098 Br\n0.354825 0.605533 0.184384 Br\n0.829560 0.078851 0.184384 Br\n0.105533 0.329560 0.684384 Br\n0.578851 0.854825 0.684384 Br\n0.645175 0.394467 0.815616 Br\n0.170440 0.921149 0.815616 Br\n0.894467 0.670440 0.315616 Br\n0.421149 0.145175 0.315616 Br\n0.556763 0.415738 0.438471 Br\n0.881708 0.522733 0.438471 Br\n0.915738 0.381708 0.938471 Br\n0.022733 0.056763 0.938471 Br\n0.443237 0.584262 0.561529 Br\n0.118292 0.477267 0.561529 Br\n0.084262 0.618292 0.061529 Br\n0.977267 0.943237 0.061529 Br\n0.603220 0.544716 0.314828 Br\n0.711608 0.270112 0.314828 Br\n0.044716 0.211608 0.814828 Br\n0.770112 0.103220 0.814828 Br\n0.396780 0.455284 0.685172 Br\n0.288392 0.729888 0.685172 Br\n0.955284 0.788392 0.185172 Br\n0.229888 0.896780 0.185172 Br\n0.463885 0.717198 0.433971 Br\n0.970086 0.216772 0.433971 Br\n0.217198 0.470086 0.933971 Br\n0.716772 0.963885 0.933971 Br\n0.536115 0.282802 0.566029 Br\n0.029914 0.783228 0.566029 Br\n0.782802 0.529914 0.066029 Br\n0.283228 0.036115 0.066029 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0.203938 0.044013 Nb\n0.739640 0.956402 0.252838 Nb\n0.738519 0.787435 0.752576 Nb\n0.738257 0.879451 0.103652 Nb\n0.754700 0.447802 0.456559 Nb\n0.260360 0.043598 0.747162 Nb\n0.731922 0.796062 0.955987 Nb\n0.245300 0.552198 0.543441 Nb\n0.261743 0.120549 0.896348 Nb\n0.761481 0.287435 0.752576 Nb\n0.261481 0.212565 0.247424 Nb\n0.761743 0.379451 0.103652 Nb\n0.748840 0.865926 0.604239 Nb\n0.251160 0.134074 0.395761 Nb\n0.342444 0.481375 0.439593 Se\n0.403985 0.072203 0.467899 Se\n0.346956 0.778788 0.142257 Se\n0.141512 0.983298 0.645639 Se\n0.168249 0.145215 0.648207 Se\n0.903985 0.427797 0.532101 Se\n0.582023 0.825964 0.030636 Se\n0.601286 0.376623 0.516563 Se\n0.887238 0.859553 0.016662 Se\n0.087264 0.556779 0.821970 Se\n0.830976 0.451603 0.710376 Se\n0.096015 0.572203 0.467899 Se\n0.587264 0.943221 0.178030 Se\n0.668440 0.208668 0.649761 Se\n0.167403 0.969074 0.851846 Se\n0.603341 0.347237 0.692959 Se\n0.612762 0.359553 0.016662 Se\n0.412736 0.056779 0.821970 Se\n0.168866 0.715508 0.503718 Se\n0.832597 0.030926 0.148154 Se\n0.091095 0.688496 0.324417 Se\n0.668866 0.784492 0.496282 Se\n0.153044 0.278788 0.142257 Se\n0.663762 0.963651 0.994417 Se\n0.387238 0.640447 0.983338 Se\n0.610081 0.387942 0.189570 Se\n0.331751 0.645215 0.648207 Se\n0.831560 0.708668 0.649761 Se\n0.417977 0.174036 0.969364 Se\n0.596015 0.927797 0.532101 Se\n0.657019 0.797901 0.211033 Se\n0.858488 0.016702 0.354361 Se\n0.641512 0.516702 0.354361 Se\n0.831134 0.284492 0.496282 Se\n0.908905 0.311504 0.675583 Se\n0.846956 0.721212 0.857743 Se\n0.896659 0.847237 0.692959 Se\n0.912736 0.443221 0.178030 Se\n0.842981 0.297901 0.211033 Se\n0.889919 0.887942 0.189570 Se\n0.408905 0.188496 0.324417 Se\n0.082023 0.674036 0.969364 Se\n0.336238 0.036349 0.005583 Se\n0.917977 0.325964 0.030636 Se\n0.170988 0.115692 0.146556 Se\n0.103341 0.152763 0.307041 Se\n0.331560 0.791332 0.350239 Se\n0.591095 0.811504 0.675583 Se\n0.329012 0.615692 0.146556 Se\n0.110081 0.112058 0.810430 Se\n0.668249 0.354785 0.351793 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0.507642 Ga\n0.055252 0.360535 0.007642 Ga\n0.626017 0.769111 0.649398 Bi\n0.632177 0.777377 0.420781 Bi\n0.956678 0.538976 0.910124 Bi\n0.854800 0.632177 0.920781 Bi\n0.769111 0.143094 0.149398 Bi\n0.461024 0.417702 0.910124 Bi\n0.367823 0.222623 0.920781 Bi\n0.336068 0.461038 0.026036 Bi\n0.264255 0.315243 0.872154 Bi\n0.230889 0.856906 0.649398 Bi\n0.272757 0.327052 0.192185 Bi\n0.958087 0.532065 0.139979 Bi\n0.222623 0.854800 0.420781 Bi\n0.124970 0.663932 0.026036 Bi\n0.538962 0.875030 0.026036 Bi\n0.019703 0.201386 0.539066 Bi\n0.143094 0.373983 0.649398 Bi\n0.426021 0.958087 0.639979 Bi\n0.538976 0.582298 0.410124 Bi\n0.054295 0.727243 0.192185 Bi\n0.727243 0.672948 0.692185 Bi\n0.684757 0.949011 0.872154 Bi\n0.582298 0.043322 0.910124 Bi\n0.315243 0.050989 0.372154 Bi\n0.949011 0.264255 0.372154 Bi\n0.818317 0.019703 0.039066 Bi\n0.980297 0.798614 0.039066 Bi\n0.672948 0.945705 0.192185 Bi\n0.041913 0.467935 0.639979 Bi\n0.856906 0.626017 0.149398 Bi\n0.145200 0.367823 0.420781 Bi\n0.573979 0.041913 0.139979 Bi\n0.461038 0.124970 0.526036 Bi\n0.050989 0.735745 0.872154 Bi\n0.875030 0.336068 0.526036 Bi\n0.417702 0.956678 0.410124 Bi\n0.777377 0.145200 0.920781 Bi\n0.467935 0.426021 0.139979 Bi\n0.043322 0.461024 0.410124 Bi\n0.201386 0.181683 0.039066 Bi\n0.945705 0.272757 0.692185 Bi\n0.532065 0.573979 0.639979 Bi\n0.373983 0.230889 0.149398 Bi\n0.798614 0.818317 0.539066 Bi\n0.663932 0.538962 0.526036 Bi\n0.735745 0.684757 0.372154 Bi\n0.327052 0.054295 0.692185 Bi\n0.181683 0.980297 0.539066 Bi\n0.868430 0.543715 0.396239 Cl\n0.072615 0.653300 0.516431 Cl\n0.783944 0.339001 0.253811 Cl\n0.543715 0.675284 0.896239 Cl\n0.660999 0.444943 0.253811 Cl\n0.555938 0.215553 0.786153 Cl\n0.763107 0.800638 0.965652 Cl\n0.784447 0.340385 0.786153 Cl\n0.199362 0.962470 0.965652 Cl\n0.456285 0.324716 0.396239 Cl\n0.116848 0.405313 0.152629 Cl\n0.333333 0.666667 0.069038 Cl\n0.927385 0.346700 0.016431 Cl\n0.659615 0.444062 0.786153 Cl\n0.324716 0.868430 0.896239 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0.000000 0.265180 Tl\n0.837517 0.323187 0.641695 Tl\n0.676813 0.514330 0.641695 Tl\n0.485670 0.162483 0.641695 Tl\n0.837517 0.323187 0.358305 Tl\n0.676813 0.514330 0.358305 Tl\n0.485670 0.162483 0.358305 Tl\n0.162483 0.485670 0.641695 Tl\n0.323187 0.837517 0.641695 Tl\n0.514330 0.676813 0.641695 Tl\n0.162483 0.485670 0.358305 Tl\n0.323187 0.837517 0.358305 Tl\n0.514330 0.676813 0.358305 Tl\n0.000000 0.829080 0.863754 Tl\n0.170920 0.170920 0.863754 Tl\n0.829080 0.000000 0.863754 Tl\n0.000000 0.829080 0.136246 Tl\n0.170920 0.170920 0.136246 Tl\n0.829080 0.000000 0.136246 Tl\n0.000000 0.655660 0.769684 Tl\n0.344340 0.344340 0.769684 Tl\n0.655660 0.000000 0.769684 Tl\n0.000000 0.655660 0.230316 Tl\n0.344340 0.344340 0.230316 Tl\n0.655660 0.000000 0.230316 Tl\n0.753660 0.097458 0.000000 Tl\n0.902542 0.656203 0.000000 Tl\n0.343797 0.246340 0.000000 Tl\n0.246340 0.343797 0.000000 Tl\n0.097458 0.753660 0.000000 Tl\n0.656203 0.902542 0.000000 Tl\n0.000000 0.557658 0.000000 Tl\n0.442342 0.442342 0.000000 Tl\n0.557658 0.000000 0.000000 Tl\n0.333333 0.666667 0.000000 Au\n0.666667 0.333333 0.000000 Au\n","nsites":100,"nelements":4,"elements":["K","Na","Tl","Au"],"chemical_system":"Au-K-Na-Tl","density":5.087812626270325,"density_atomic":0.025605604850596837,"volume":3905.394954873293,"volume_molar":23.51883814164082,"formula_full":"K38 Na12 Tl48 Au2","formula_reduced":"K19Na6Tl24Au","formula_anonymous":"AB6C19D24","energy":-189.30437755,"energy_per_atom":-1.8930437755,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.30437755,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.4626802,"is_theoretical":false,"updated_at":"2021-11-28T01:36:51.484000Z","spacegroup":189},{"id":"mp-1198882","created_at":"2022-09-04T14:48:10.765195Z","structure_string":"Y40 Ru8 Br72\n1.0\n13.008496 -0.000000 -0.000000\n0.000000 13.008496 -0.000000\n-6.504248 -6.504248 23.054358\nY Ru Br\n40 8 72\ndirect\n0.833957 0.447393 0.311074 Y\n0.477117 0.363681 0.311074 Y\n0.947393 0.977117 0.811074 Y\n0.863681 0.333957 0.811074 Y\n0.166043 0.552607 0.688926 Y\n0.522883 0.636319 0.688926 Y\n0.052607 0.022883 0.188926 Y\n0.136319 0.666043 0.188926 Y\n0.209612 0.245642 0.316760 Y\n0.107148 0.571118 0.316760 Y\n0.745641 0.607148 0.816760 Y\n0.071118 0.709612 0.816760 Y\n0.790388 0.754359 0.683240 Y\n0.892852 0.428882 0.683240 Y\n0.254358 0.392852 0.183240 Y\n0.928882 0.290388 0.183240 Y\n0.085187 0.819339 0.691742 Y\n0.606555 0.372403 0.691742 Y\n0.319339 0.106555 0.191742 Y\n0.872403 0.585187 0.191742 Y\n0.914813 0.180661 0.308258 Y\n0.393445 0.627597 0.308258 Y\n0.680661 0.893445 0.808258 Y\n0.127597 0.414813 0.808258 Y\n0.068611 0.414530 0.420582 Y\n0.351971 0.506052 0.420582 Y\n0.914530 0.851971 0.920582 Y\n0.006052 0.568611 0.920582 Y\n0.931389 0.585470 0.579418 Y\n0.648029 0.493948 0.579418 Y\n0.085470 0.148029 0.079418 Y\n0.993948 0.431389 0.079418 Y\n0.868191 0.015948 0.432981 Y\n0.564790 0.917033 0.432981 Y\n0.515948 0.064790 0.932981 Y\n0.417033 0.368191 0.932981 Y\n0.131809 0.984052 0.567019 Y\n0.435210 0.082967 0.567019 Y\n0.484052 0.935210 0.067019 Y\n0.582967 0.631809 0.067019 Y\n0.024535 0.360646 0.303149 Ru\n0.278614 0.442503 0.303149 Ru\n0.860646 0.778614 0.803149 Ru\n0.942503 0.524535 0.803149 Ru\n0.975465 0.639354 0.696851 Ru\n0.721386 0.557497 0.696851 Ru\n0.139354 0.221386 0.196851 Ru\n0.057497 0.475465 0.196851 Ru\n0.029684 0.781115 0.565734 Br\n0.536049 0.284618 0.565734 Br\n0.281115 0.036049 0.065734 Br\n0.784618 0.529684 0.065734 Br\n0.970316 0.218885 0.434266 Br\n0.463951 0.715382 0.434266 Br\n0.718885 0.963951 0.934266 Br\n0.215382 0.470316 0.934266 Br\n0.711564 0.269502 0.315324 Br\n0.603760 0.545821 0.315324 Br\n0.769502 0.103760 0.815324 Br\n0.045821 0.211564 0.815324 Br\n0.288436 0.730498 0.684676 Br\n0.396240 0.454179 0.684676 Br\n0.230498 0.896240 0.184676 Br\n0.954179 0.788436 0.184676 Br\n0.883024 0.521710 0.437505 Br\n0.554481 0.415795 0.437505 Br\n0.021710 0.054481 0.937505 Br\n0.915795 0.383024 0.937505 Br\n0.116976 0.478290 0.562495 Br\n0.445519 0.584205 0.562495 Br\n0.978290 0.945519 0.062495 Br\n0.084205 0.616976 0.062495 Br\n0.094184 0.043187 0.312094 Br\n0.217911 0.768907 0.312094 Br\n0.543187 0.717911 0.812094 Br\n0.268907 0.594184 0.812094 Br\n0.905816 0.956813 0.687906 Br\n0.782089 0.231093 0.687906 Br\n0.456813 0.282089 0.187906 Br\n0.731093 0.405816 0.187906 Br\n0.822170 0.374343 0.550417 Br\n0.728248 0.676074 0.550417 Br\n0.874343 0.228248 0.050417 Br\n0.176074 0.322170 0.050417 Br\n0.177830 0.625657 0.449583 Br\n0.271752 0.323926 0.449583 Br\n0.125657 0.771752 0.949583 Br\n0.823926 0.677830 0.949583 Br\n0.893340 0.665593 0.314541 Br\n0.421200 0.148948 0.314541 Br\n0.165593 0.921200 0.814541 Br\n0.648948 0.393340 0.814541 Br\n0.106660 0.334407 0.685459 Br\n0.578800 0.851052 0.685459 Br\n0.834407 0.078800 0.185459 Br\n0.351052 0.606660 0.185459 Br\n0.504253 0.836934 0.315439 Br\n0.811186 0.978504 0.315439 Br\n0.336934 0.311186 0.815439 Br\n0.478504 0.004253 0.815439 Br\n0.495747 0.163066 0.684561 Br\n0.188814 0.021496 0.684561 Br\n0.663066 0.688814 0.184561 Br\n0.521496 0.995747 0.184561 Br\n0.061212 0.915880 0.442934 Br\n0.381721 0.027054 0.442934 Br\n0.415880 0.881721 0.942934 Br\n0.527054 0.561212 0.942934 Br\n0.938788 0.084120 0.557066 Br\n0.618279 0.972946 0.557066 Br\n0.584120 0.118279 0.057066 Br\n0.472946 0.438788 0.057066 Br\n0.765399 0.830326 0.438695 Br\n0.673297 0.108369 0.438695 Br\n0.330326 0.173297 0.938695 Br\n0.608369 0.265399 0.938695 Br\n0.234601 0.169674 0.561305 Br\n0.326703 0.891631 0.561305 Br\n0.669674 0.826703 0.061305 Br\n0.391631 0.734601 0.061305 Br\n","nsites":120,"nelements":3,"elements":["Y","Ru","Br"],"chemical_system":"Br-Ru-Y","density":4.306569886381499,"density_atomic":0.03075912930100877,"volume":3901.2807815748056,"volume_molar":19.578385009105244,"formula_full":"Y40 Ru8 Br72","formula_reduced":"Y5RuBr9","formula_anonymous":"AB5C9","energy":-682.8295434199999,"energy_per_atom":-5.690246195166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-644.38154342,"band_gap":0.1591,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.9984707,"is_theoretical":false,"updated_at":"2021-11-28T01:38:29.759000Z","spacegroup":88}]}