{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12176","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12174","results":[{"id":"mp-1195191","created_at":"2022-09-04T14:48:25.383778Z","structure_string":"Mo4 H66 C26 S4 N8 Cl6 O10\n1.0\n9.137122 0.000000 0.000000\n2.532176 12.228904 0.000000\n3.713647 3.676626 14.037422\nMo H C S N Cl O\n4 66 26 4 8 6 10\ndirect\n0.241223 0.797855 0.747021 Mo\n0.758777 0.202145 0.252979 Mo\n0.289444 0.542965 0.692947 Mo\n0.710556 0.457035 0.307053 Mo\n0.974693 0.901322 0.916718 H\n0.025307 0.098678 0.083282 H\n0.760808 0.955262 0.002284 H\n0.239192 0.044738 0.997716 H\n0.597562 0.911345 0.984221 H\n0.402438 0.088655 0.015779 H\n0.672793 0.842254 0.088983 H\n0.327207 0.157746 0.911017 H\n0.724982 0.645729 0.037641 H\n0.275018 0.354271 0.962359 H\n0.630230 0.727120 0.943265 H\n0.369770 0.272880 0.056735 H\n0.821731 0.656905 0.915937 H\n0.178269 0.343095 0.084063 H\n0.139012 0.304138 0.774641 H\n0.860988 0.695862 0.225359 H\n0.840214 0.489234 0.888123 H\n0.159786 0.510766 0.111877 H\n0.699165 0.422883 0.867376 H\n0.300835 0.577117 0.132624 H\n0.770536 0.368542 0.975303 H\n0.229464 0.631458 0.024697 H\n0.990147 0.176291 0.821595 H\n0.009853 0.823709 0.178405 H\n0.849650 0.179201 0.929345 H\n0.150350 0.820799 0.070655 H\n0.796467 0.236630 0.816073 H\n0.203533 0.763370 0.183927 H\n0.309798 0.529043 0.476964 H\n0.690202 0.470957 0.523036 H\n0.029310 0.336641 0.600134 H\n0.970690 0.663359 0.399866 H\n0.024994 0.304744 0.490963 H\n0.975006 0.695256 0.509037 H\n0.171223 0.233328 0.556008 H\n0.828777 0.766672 0.443992 H\n0.320896 0.336604 0.366029 H\n0.679104 0.663396 0.633971 H\n0.142377 0.421161 0.347019 H\n0.857623 0.578839 0.652981 H\n0.303270 0.485644 0.345090 H\n0.696730 0.514356 0.654910 H\n0.170313 0.051949 0.398508 H\n0.829687 0.948051 0.601492 H\n0.270958 0.986269 0.494462 H\n0.729042 0.013731 0.505538 H\n0.356206 0.086673 0.390889 H\n0.643794 0.913327 0.609111 H\n0.321943 0.763539 0.370784 H\n0.678057 0.236461 0.629216 H\n0.258335 0.797927 0.484467 H\n0.741665 0.202073 0.515533 H\n0.150129 0.861700 0.391940 H\n0.849871 0.138300 0.608060 H\n0.581581 0.955174 0.361145 H\n0.418419 0.044826 0.638855 H\n0.503937 0.853434 0.467013 H\n0.496063 0.146566 0.532987 H\n0.564823 0.815970 0.354550 H\n0.435177 0.184030 0.645450 H\n0.250069 0.999141 0.251587 H\n0.749931 0.000859 0.748413 H\n0.437037 0.037936 0.236775 H\n0.562963 0.962064 0.763225 H\n0.419920 0.899217 0.231404 H\n0.580080 0.100783 0.768596 H\n0.942887 0.821329 0.915216 C\n0.057113 0.178671 0.084784 C\n0.056782 0.367576 0.806056 C\n0.943218 0.632424 0.193944 C\n0.232520 0.468714 0.522846 C\n0.767480 0.531286 0.477154 C\n0.703157 0.882366 0.012376 C\n0.296843 0.117634 0.987624 C\n0.741204 0.701495 0.965124 C\n0.258796 0.298505 0.034876 C\n0.800546 0.408681 0.898696 C\n0.199454 0.591319 0.101304 C\n0.888367 0.225144 0.855052 C\n0.111633 0.774856 0.144948 C\n0.098280 0.314438 0.535311 C\n0.901720 0.685562 0.464689 C\n0.242213 0.412468 0.378407 C\n0.757787 0.587532 0.621593 C\n0.282674 0.020061 0.417174 C\n0.717326 0.979939 0.582826 C\n0.264568 0.829839 0.407328 C\n0.735432 0.170161 0.592672 C\n0.514705 0.884620 0.389618 C\n0.485295 0.115380 0.610382 C\n0.366541 0.969409 0.264077 C\n0.633459 0.030591 0.735923 C\n0.351479 0.606894 0.811409 S\n0.648521 0.393106 0.188591 S\n0.105306 0.711176 0.672993 S\n0.894694 0.288824 0.327007 S\n0.802373 0.802047 0.962544 N\n0.197627 0.197953 0.037456 N\n0.922239 0.335162 0.852422 N\n0.077761 0.664838 0.147578 N\n0.190621 0.403341 0.480307 N\n0.809379 0.596659 0.519693 N\n0.356921 0.926142 0.369715 N\n0.643079 0.073858 0.630285 N\n0.317255 0.858359 0.871766 Cl\n0.682745 0.141641 0.128234 Cl\n0.066431 0.982841 0.709756 Cl\n0.933569 0.017159 0.290244 Cl\n0.432873 0.349320 0.751341 Cl\n0.567127 0.650680 0.248659 Cl\n0.388060 0.842650 0.653175 O\n0.611940 0.157350 0.346825 O\n0.425910 0.584150 0.591793 O\n0.574090 0.415850 0.408207 O\n0.034170 0.755134 0.871382 O\n0.965830 0.244866 0.128618 O\n0.091635 0.463010 0.797795 O\n0.908365 0.536990 0.202205 O\n0.187907 0.461948 0.610955 O\n0.812093 0.538052 0.389045 O\n","nsites":124,"nelements":7,"elements":["Mo","H","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-Mo-N-O-S","density":1.456307580180515,"density_atomic":0.0790564611163521,"volume":1568.4992503965213,"volume_molar":7.617518764388982,"formula_full":"Mo4 H66 C26 S4 N8 Cl6 O10","formula_reduced":"Mo2H33C13S2N4Cl3O5","formula_anonymous":"A2B2C3D4E5F13G33","energy":-702.58760325,"energy_per_atom":-5.666029058467742,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-680.89760325,"band_gap":2.2261,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.2570381,"is_theoretical":false,"updated_at":"2021-11-28T01:39:32.724000Z","spacegroup":2},{"id":"mp-720410","created_at":"2022-09-04T14:48:23.350874Z","structure_string":"K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n","nsites":68,"nelements":7,"elements":["K","Na","Ca","Ti","Si","H","O"],"chemical_system":"Ca-H-K-Na-O-Si-Ti","density":2.707442201742065,"density_atomic":0.0742305176554341,"volume":916.0652808006115,"volume_molar":8.112755979897363,"formula_full":"K4 Na2 Ca4 Ti2 Si14 H2 O40","formula_reduced":"K2NaCa2TiSi7HO20","formula_anonymous":"ABCD2E2F7G20","energy":-524.99693426,"energy_per_atom":-7.720543150882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-497.51693426,"band_gap":3.4517,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002934,"is_theoretical":false,"updated_at":"2021-11-28T01:39:16.058000Z","spacegroup":2},{"id":"mp-743972","created_at":"2022-09-04T14:48:19.525717Z","structure_string":"K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n","nsites":55,"nelements":7,"elements":["K","Na","Nb","Fe","Si","H","O"],"chemical_system":"Fe-H-K-Na-Nb-O-Si","density":3.341927044775775,"density_atomic":0.07891748325950725,"volume":696.9304864822094,"volume_molar":7.630933617329349,"formula_full":"K2 Na1 Nb2 Fe7 Si8 H4 O31","formula_reduced":"K2NaNb2Fe7Si8H4O31","formula_anonymous":"AB2C2D4E7F8G31","energy":-431.88874126,"energy_per_atom":-7.852522568363637,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-394.79974126,"band_gap":0.1119000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.9999623,"is_theoretical":true,"updated_at":"2021-11-28T01:39:08.478000Z","spacegroup":2},{"id":"mp-698272","created_at":"2022-09-04T14:47:22.602220Z","structure_string":"Mo12 H32 C16 S4 N8 Cl24 O28\n1.0\n15.309369 0.000000 0.000000\n0.000000 11.035370 0.000000\n0.000000 0.079416 12.610820\nMo H C S N Cl O\n12 32 16 4 8 24 28\ndirect\n0.310691 0.649129 0.572105 Mo\n0.810691 0.350871 0.927895 Mo\n0.689309 0.350871 0.427895 Mo\n0.189309 0.649129 0.072105 Mo\n0.107729 0.758311 0.571086 Mo\n0.607729 0.241689 0.928914 Mo\n0.892271 0.241689 0.428914 Mo\n0.392271 0.758311 0.071086 Mo\n0.281669 0.947849 0.551078 Mo\n0.781669 0.052151 0.948922 Mo\n0.718331 0.052151 0.448922 Mo\n0.218331 0.947849 0.051078 Mo\n0.244055 0.210692 0.753865 H\n0.744055 0.789308 0.746135 H\n0.755945 0.789308 0.246135 H\n0.255945 0.210692 0.253865 H\n0.236839 0.223872 0.892156 H\n0.736839 0.776128 0.607844 H\n0.763161 0.776128 0.107844 H\n0.263161 0.223872 0.392156 H\n0.036608 0.393853 0.878197 H\n0.536608 0.606147 0.621803 H\n0.963392 0.606147 0.121803 H\n0.463392 0.393853 0.378197 H\n0.125198 0.361664 0.961766 H\n0.625198 0.638336 0.538234 H\n0.874802 0.638336 0.038234 H\n0.374802 0.361664 0.461766 H\n0.140765 0.451655 0.392025 H\n0.640765 0.548345 0.107975 H\n0.859235 0.548345 0.607975 H\n0.359235 0.451655 0.892025 H\n0.077850 0.031168 0.351256 H\n0.577850 0.968832 0.148744 H\n0.922150 0.968832 0.648744 H\n0.422150 0.031168 0.851256 H\n0.480512 0.806694 0.366873 H\n0.980512 0.193306 0.133127 H\n0.519488 0.193306 0.633127 H\n0.019488 0.806694 0.866873 H\n0.093064 0.194129 0.660171 H\n0.593064 0.805871 0.839829 H\n0.906936 0.805871 0.339829 H\n0.406936 0.194129 0.160171 H\n0.160876 0.526135 0.445065 C\n0.660876 0.473865 0.054935 C\n0.839124 0.473865 0.554935 C\n0.339124 0.526135 0.945065 C\n0.113018 0.976673 0.411346 C\n0.613018 0.023327 0.088654 C\n0.886982 0.023327 0.588654 C\n0.386982 0.976673 0.911346 C\n0.425165 0.806323 0.422746 C\n0.925165 0.193677 0.077254 C\n0.574835 0.193677 0.577254 C\n0.074835 0.806323 0.922746 C\n0.135879 0.300458 0.808361 C\n0.635879 0.699542 0.691639 C\n0.864121 0.699542 0.191639 C\n0.364121 0.300458 0.308361 C\n0.084279 0.313156 0.683813 S\n0.584279 0.686844 0.816187 S\n0.915721 0.686844 0.316187 S\n0.415721 0.313156 0.183813 S\n0.210578 0.240922 0.819077 N\n0.710578 0.759078 0.680923 N\n0.789422 0.759078 0.180923 N\n0.289422 0.240922 0.319077 N\n0.097106 0.355990 0.888458 N\n0.597106 0.644010 0.611542 N\n0.902894 0.644010 0.111542 N\n0.402894 0.355990 0.388458 N\n0.152512 0.945107 0.678026 Cl\n0.652512 0.054893 0.821974 Cl\n0.847488 0.054893 0.321974 Cl\n0.347488 0.945107 0.178026 Cl\n0.371502 0.818027 0.683518 Cl\n0.871502 0.181973 0.816482 Cl\n0.628498 0.181973 0.316482 Cl\n0.128498 0.818027 0.183518 Cl\n0.190743 0.617999 0.703259 Cl\n0.690743 0.382001 0.796741 Cl\n0.809257 0.382001 0.296741 Cl\n0.309257 0.617999 0.203259 Cl\n0.402792 0.494991 0.645060 Cl\n0.902792 0.505009 0.854940 Cl\n0.597208 0.505009 0.354940 Cl\n0.097208 0.494991 0.145060 Cl\n0.964579 0.734730 0.650046 Cl\n0.464579 0.265270 0.849954 Cl\n0.035421 0.265270 0.349954 Cl\n0.535421 0.734730 0.150046 Cl\n0.329106 0.151585 0.604053 Cl\n0.829106 0.848415 0.895947 Cl\n0.670894 0.848415 0.395947 Cl\n0.170894 0.151585 0.104053 Cl\n0.235567 0.775078 0.516136 O\n0.735567 0.224922 0.983864 O\n0.764433 0.224922 0.483864 O\n0.264433 0.775078 0.016136 O\n0.241591 0.525449 0.473519 O\n0.741591 0.474551 0.026481 O\n0.758409 0.474551 0.526481 O\n0.258409 0.525449 0.973519 O\n0.101589 0.600231 0.470670 O\n0.601589 0.399769 0.029330 O\n0.898411 0.399769 0.529330 O\n0.398411 0.600231 0.970670 O\n0.072125 0.885325 0.448988 O\n0.572125 0.114675 0.051012 O\n0.927875 0.114675 0.551012 O\n0.427875 0.885325 0.948988 O\n0.189048 0.015279 0.435445 O\n0.689048 0.984721 0.064555 O\n0.810952 0.984721 0.564555 O\n0.310952 0.015279 0.935445 O\n0.389621 0.906766 0.444079 O\n0.889621 0.093234 0.055921 O\n0.610379 0.093234 0.555921 O\n0.110379 0.906766 0.944079 O\n0.404392 0.700329 0.459106 O\n0.904392 0.299671 0.040894 O\n0.595608 0.299671 0.540894 O\n0.095608 0.700329 0.959106 O\n","nsites":124,"nelements":7,"elements":["Mo","H","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-Mo-N-O-S","density":2.271859026623043,"density_atomic":0.05820149875534736,"volume":2130.5293274532264,"volume_molar":10.347054438089888,"formula_full":"Mo12 H32 C16 S4 N8 Cl24 O28","formula_reduced":"Mo3H8C4SN2Cl6O7","formula_anonymous":"AB2C3D4E6F7G8","energy":-780.22228888,"energy_per_atom":-6.2921152329032255,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-702.92628888,"band_gap":3.2427,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0011682,"is_theoretical":false,"updated_at":"2021-11-28T01:38:02.206000Z","spacegroup":14},{"id":"mp-1218870","created_at":"2022-09-04T14:48:09.446059Z","structure_string":"Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32\n1.0\n5.393147 0.000000 0.000000\n0.000000 5.462047 -0.008238\n0.000000 -0.037720 31.579618\nSr Ca Y Cu Bi Pb O\n8 2 2 8 4 4 32\ndirect\n0.463267 0.755459 0.360611 Sr\n0.038033 0.753228 0.638191 Sr\n0.463267 0.744541 0.139389 Sr\n0.038033 0.746772 0.861809 Sr\n0.536733 0.244541 0.639389 Sr\n0.961967 0.246772 0.361809 Sr\n0.536733 0.255459 0.860611 Sr\n0.961967 0.253228 0.138191 Sr\n0.464334 0.750000 0.250000 Ca\n0.535666 0.250000 0.750000 Ca\n0.036044 0.750000 0.750000 Y\n0.963956 0.250000 0.250000 Y\n0.961418 0.750470 0.302774 Cu\n0.538691 0.751153 0.695217 Cu\n0.961418 0.749530 0.197226 Cu\n0.538691 0.748847 0.804783 Cu\n0.038582 0.249530 0.697226 Cu\n0.461309 0.248847 0.304783 Cu\n0.038582 0.250470 0.802774 Cu\n0.461309 0.251153 0.195217 Cu\n0.000938 0.273217 0.553832 Bi\n0.000938 0.226783 0.946168 Bi\n0.999062 0.726783 0.446168 Bi\n0.999062 0.773217 0.053832 Bi\n0.486437 0.260893 0.447120 Pb\n0.486437 0.239107 0.052880 Pb\n0.513563 0.739107 0.552880 Pb\n0.513563 0.760893 0.947120 Pb\n0.723685 0.011716 0.296194 O\n0.785274 0.004253 0.703816 O\n0.723685 0.488284 0.203806 O\n0.785274 0.495747 0.796184 O\n0.276315 0.988284 0.703806 O\n0.214726 0.995747 0.296184 O\n0.276315 0.511716 0.796194 O\n0.214726 0.504253 0.203816 O\n0.454161 0.214643 0.377516 O\n0.051668 0.214150 0.619565 O\n0.454161 0.285357 0.122484 O\n0.051668 0.285850 0.880435 O\n0.545839 0.785357 0.622484 O\n0.948332 0.785850 0.380435 O\n0.545839 0.714643 0.877516 O\n0.948332 0.714150 0.119565 O\n0.612623 0.167472 0.938712 O\n0.909612 0.150036 0.059401 O\n0.612623 0.332528 0.561288 O\n0.909612 0.349964 0.440599 O\n0.387377 0.832528 0.061288 O\n0.090388 0.849964 0.940599 O\n0.387377 0.667472 0.438712 O\n0.090388 0.650036 0.559401 O\n0.197851 0.486905 0.299562 O\n0.292373 0.496288 0.700294 O\n0.197851 0.013095 0.200438 O\n0.292373 0.003712 0.799706 O\n0.802149 0.513095 0.700438 O\n0.707627 0.503712 0.299706 O\n0.802149 0.986905 0.799562 O\n0.707627 0.996288 0.200294 O\n","nsites":60,"nelements":7,"elements":["Sr","Ca","Y","Cu","Bi","Pb","O"],"chemical_system":"Bi-Ca-Cu-O-Pb-Sr-Y","density":6.504642892556258,"density_atomic":0.06449818144424002,"volume":930.2587864724716,"volume_molar":9.336915592273346,"formula_full":"Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32","formula_reduced":"Sr4CaYCu4Bi2(PbO8)2","formula_anonymous":"ABC2D2E4F4G16","energy":-380.9850128,"energy_per_atom":-6.3497502133333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-359.0010128,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1320594,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.497000Z","spacegroup":13},{"id":"mp-1195057","created_at":"2022-09-04T14:45:38.027760Z","structure_string":"K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n","nsites":78,"nelements":7,"elements":["K","Ba","Li","Al","B","O","F"],"chemical_system":"Al-B-Ba-F-K-Li-O","density":3.0825159248649654,"density_atomic":0.06862692459050024,"volume":1136.5801464283777,"volume_molar":8.775186701042438,"formula_full":"K6 Ba6 Li4 Al8 B12 O40 F2","formula_reduced":"K3Ba3Li2Al4B6O20F","formula_anonymous":"AB2C3D3E4F6G20","energy":-577.47853531,"energy_per_atom":-7.40357096551282,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-549.07453531,"band_gap":4.1017,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2169532,"is_theoretical":false,"updated_at":"2021-11-28T01:37:06.415000Z","spacegroup":190},{"id":"mp-1213094","created_at":"2022-09-04T14:46:21.470113Z","structure_string":"K4 Na4 Cu4 P16 H72 N16 O60\n1.0\n6.504483 0.000000 0.000000\n0.000000 14.762590 0.000000\n0.000000 0.000000 19.472665\nK Na Cu P H N O\n4 4 4 16 72 16 60\ndirect\n0.163035 0.250000 0.159118 K\n0.836965 0.750000 0.840882 K\n0.336965 0.750000 0.659118 K\n0.663035 0.250000 0.340882 K\n0.203737 0.250000 0.753076 Na\n0.796263 0.750000 0.246924 Na\n0.296263 0.750000 0.253076 Na\n0.703737 0.250000 0.746924 Na\n0.006191 0.250000 0.474184 Cu\n0.993809 0.750000 0.525816 Cu\n0.493809 0.750000 0.974184 Cu\n0.506191 0.250000 0.025816 Cu\n0.226654 0.080846 0.538194 P\n0.773346 0.919154 0.461806 P\n0.273346 0.919154 0.038194 P\n0.773346 0.580846 0.461806 P\n0.726654 0.080846 0.961806 P\n0.226654 0.419154 0.538194 P\n0.726654 0.419154 0.961806 P\n0.273346 0.580846 0.038194 P\n0.051222 0.060043 0.395698 P\n0.948778 0.939957 0.604302 P\n0.448778 0.939957 0.895698 P\n0.948778 0.560043 0.604302 P\n0.551222 0.060043 0.104302 P\n0.051222 0.439957 0.395698 P\n0.551222 0.439957 0.104302 P\n0.448778 0.560043 0.895698 P\n0.048282 0.697272 0.125383 H\n0.951718 0.302728 0.874617 H\n0.451718 0.302728 0.625383 H\n0.951718 0.197272 0.874617 H\n0.548282 0.697272 0.374617 H\n0.048282 0.802728 0.125383 H\n0.548282 0.802728 0.374617 H\n0.451718 0.197272 0.625383 H\n0.415212 0.055988 0.314898 H\n0.584788 0.944012 0.685102 H\n0.084788 0.944012 0.814898 H\n0.584788 0.555988 0.685102 H\n0.915212 0.055988 0.185102 H\n0.415212 0.444012 0.314898 H\n0.915212 0.444012 0.185102 H\n0.084788 0.555988 0.814898 H\n0.083475 0.196906 0.995490 H\n0.916525 0.803094 0.004510 H\n0.416525 0.803094 0.495490 H\n0.916525 0.696906 0.004510 H\n0.583475 0.196906 0.504510 H\n0.083475 0.303094 0.995490 H\n0.583475 0.303094 0.504510 H\n0.416525 0.696906 0.495490 H\n0.197148 0.198567 0.315849 H\n0.802852 0.801433 0.684151 H\n0.302852 0.801433 0.815849 H\n0.802852 0.698567 0.684151 H\n0.697148 0.198567 0.184151 H\n0.197148 0.301433 0.315849 H\n0.697148 0.301433 0.184151 H\n0.302852 0.698567 0.815849 H\n0.077131 0.586721 0.308733 H\n0.922869 0.413279 0.691267 H\n0.422869 0.413279 0.808733 H\n0.922869 0.086721 0.691267 H\n0.577131 0.586721 0.191267 H\n0.077131 0.913279 0.308733 H\n0.577131 0.913279 0.191267 H\n0.422869 0.086721 0.808733 H\n0.021668 0.664914 0.357656 H\n0.978332 0.335086 0.642344 H\n0.478332 0.335086 0.857656 H\n0.978332 0.164914 0.642344 H\n0.521668 0.664914 0.142344 H\n0.021668 0.835086 0.357656 H\n0.521668 0.835086 0.142344 H\n0.478332 0.164914 0.857656 H\n0.317115 0.516462 0.449478 H\n0.682885 0.483538 0.550522 H\n0.182885 0.483538 0.949478 H\n0.682885 0.016462 0.550522 H\n0.817115 0.516462 0.050522 H\n0.317115 0.983538 0.449478 H\n0.817115 0.983538 0.050522 H\n0.182885 0.016462 0.949478 H\n0.085228 0.058405 0.242618 H\n0.914772 0.941595 0.757382 H\n0.414772 0.941595 0.742618 H\n0.914772 0.558405 0.757382 H\n0.585228 0.058405 0.257382 H\n0.085228 0.441595 0.242618 H\n0.585228 0.441595 0.257382 H\n0.414772 0.558405 0.742618 H\n0.219634 0.018378 0.129713 H\n0.780366 0.981622 0.870287 H\n0.280366 0.981622 0.629713 H\n0.780366 0.518378 0.870287 H\n0.719634 0.018378 0.370287 H\n0.219634 0.481622 0.129713 H\n0.719634 0.481622 0.370287 H\n0.280366 0.518378 0.629713 H\n0.212462 0.034766 0.458999 N\n0.787538 0.965234 0.541001 N\n0.287538 0.965234 0.958999 N\n0.787538 0.534766 0.541001 N\n0.712462 0.034766 0.041001 N\n0.212462 0.465234 0.458999 N\n0.712462 0.465234 0.041001 N\n0.287538 0.534766 0.958999 N\n0.332857 0.001058 0.093721 N\n0.667143 0.998942 0.906279 N\n0.167143 0.998942 0.593721 N\n0.667143 0.501058 0.906279 N\n0.832857 0.001058 0.406279 N\n0.332857 0.498942 0.093721 N\n0.832857 0.498942 0.406279 N\n0.167143 0.501058 0.593721 N\n0.062211 0.070014 0.193113 O\n0.937789 0.929986 0.806886 O\n0.437789 0.929986 0.693114 O\n0.937789 0.570014 0.806886 O\n0.562211 0.070014 0.306887 O\n0.062211 0.429986 0.193113 O\n0.562211 0.429986 0.306887 O\n0.437789 0.570014 0.693114 O\n0.268150 0.250000 0.294698 O\n0.731850 0.750000 0.705302 O\n0.231850 0.750000 0.794698 O\n0.768150 0.250000 0.205302 O\n0.150355 0.032611 0.327985 O\n0.849645 0.967389 0.672015 O\n0.349645 0.967389 0.827985 O\n0.849645 0.532611 0.672015 O\n0.650355 0.032611 0.172015 O\n0.150355 0.467389 0.327985 O\n0.650355 0.467389 0.172015 O\n0.349645 0.532611 0.827985 O\n0.054451 0.609500 0.053144 O\n0.945549 0.390500 0.946856 O\n0.445549 0.390500 0.553144 O\n0.945549 0.109500 0.946856 O\n0.554451 0.609500 0.446856 O\n0.054451 0.890500 0.053144 O\n0.554451 0.890500 0.446856 O\n0.445549 0.109500 0.553144 O\n0.058290 0.153723 0.542119 O\n0.941710 0.846277 0.457881 O\n0.441710 0.846277 0.042119 O\n0.941710 0.653723 0.457881 O\n0.558290 0.153723 0.957881 O\n0.058290 0.346277 0.542119 O\n0.558290 0.346277 0.957881 O\n0.441710 0.653723 0.042119 O\n0.452792 0.250000 0.656643 O\n0.547208 0.750000 0.343357 O\n0.047208 0.750000 0.156643 O\n0.952792 0.250000 0.843357 O\n0.500146 0.161197 0.102323 O\n0.499854 0.838803 0.897677 O\n-0.000146 0.838803 0.602323 O\n0.499854 0.661197 0.897677 O\n0.000146 0.161197 0.397677 O\n0.500146 0.338803 0.102323 O\n0.000146 0.338803 0.397677 O\n-0.000146 0.661197 0.602323 O\n0.146029 0.250000 0.018502 O\n0.853971 0.750000 0.981498 O\n0.353971 0.750000 0.518502 O\n0.646029 0.250000 0.481498 O\n0.045420 0.652259 0.308768 O\n0.954580 0.347741 0.691232 O\n0.454580 0.347741 0.808768 O\n0.954580 0.152259 0.691232 O\n0.545420 0.652259 0.191232 O\n0.045420 0.847741 0.308768 O\n0.545420 0.847741 0.191232 O\n0.454580 0.152259 0.808768 O\n","nsites":176,"nelements":7,"elements":["K","Na","Cu","P","H","N","O"],"chemical_system":"Cu-H-K-N-Na-O-P","density":2.002389503651201,"density_atomic":0.0941265051763746,"volume":1869.824016840002,"volume_molar":6.397922401044945,"formula_full":"K4 Na4 Cu4 P16 H72 N16 O60","formula_reduced":"KNaCuP4H18N4O15","formula_anonymous":"ABCD4E4F15G18","energy":-1044.78306292,"energy_per_atom":-5.936267402954545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-997.78706292,"band_gap":0.9878,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:37:24.421000Z","spacegroup":62},{"id":"mp-565400","created_at":"2022-09-04T14:45:17.710961Z","structure_string":"Re4 As4 C20 S4 N4 O20 F28\n1.0\n6.822869 0.000000 0.000000\n0.000000 11.366891 0.000000\n0.000000 0.000000 17.549443\nRe As C S N O F\n4 4 20 4 4 20 28\ndirect\n0.768450 0.466786 0.129289 Re\n0.231550 0.966786 0.370711 Re\n0.731550 0.533214 0.629289 Re\n0.268450 0.033214 0.870711 Re\n0.783871 0.003346 0.630558 As\n0.716129 0.996654 0.130558 As\n0.216129 0.503346 0.869442 As\n0.283871 0.496654 0.369442 As\n0.841211 0.398654 0.693694 C\n0.530010 0.948959 0.871489 C\n0.839513 0.373807 0.222228 C\n0.158789 0.898654 0.806306 C\n0.501634 0.886059 0.373078 C\n0.498366 0.386059 0.126922 C\n0.969990 0.051041 0.371489 C\n0.889053 0.336703 0.064075 C\n0.469990 0.448959 0.628511 C\n0.110947 0.836703 0.435925 C\n0.389053 0.163297 0.935925 C\n0.610947 0.663297 0.564075 C\n0.341211 0.101346 0.306306 C\n0.339513 0.126193 0.777772 C\n0.658789 0.601346 0.193694 C\n0.001634 0.613941 0.626922 C\n0.160487 0.873807 0.277772 C\n0.030010 0.551041 0.128511 C\n0.998366 0.113941 0.873078 C\n0.660487 0.626193 0.722228 C\n0.200752 0.867443 0.034775 S\n0.299248 0.132557 0.534775 S\n0.799248 0.367443 0.465225 S\n0.700752 0.632557 0.965225 S\n0.307649 0.056188 0.469179 N\n0.192351 0.943812 0.969179 N\n0.807649 0.443812 0.530821 N\n0.692351 0.556188 0.030821 N\n0.962700 0.265417 0.027615 O\n0.898508 0.322785 0.730604 O\n0.177113 0.600485 0.127588 O\n0.624348 0.683089 0.774877 O\n0.124348 0.816911 0.225123 O\n0.347711 0.340797 0.125737 O\n0.822887 0.100485 0.372412 O\n0.652289 0.840797 0.374263 O\n0.537300 0.734583 0.527615 O\n0.601492 0.677215 0.230604 O\n0.152289 0.659203 0.625737 O\n0.322887 0.399515 0.627588 O\n0.375652 0.183089 0.725123 O\n0.462700 0.234583 0.972385 O\n0.875652 0.316911 0.274877 O\n0.101492 0.822785 0.769396 O\n0.677113 0.899515 0.872412 O\n0.037300 0.765417 0.472385 O\n0.847711 0.159203 0.874263 O\n0.398508 0.177215 0.269396 O\n0.167781 0.351050 0.857516 F\n0.470484 0.473253 0.877231 F\n0.970484 0.026747 0.122769 F\n0.108308 0.226716 0.532871 F\n0.038474 0.032873 0.640015 F\n0.891692 0.726716 0.967129 F\n0.769982 0.845666 0.116877 F\n0.461526 0.967127 0.140015 F\n0.391692 0.773284 0.032871 F\n0.810936 0.987559 0.530277 F\n0.529516 0.973253 0.622769 F\n0.667781 0.148950 0.142484 F\n0.689064 0.012441 0.030277 F\n0.608308 0.273284 0.467129 F\n0.832219 0.851050 0.642484 F\n0.332219 0.648950 0.357516 F\n0.259178 0.478358 0.269570 F\n0.759178 0.021642 0.730430 F\n0.740822 0.978358 0.230430 F\n0.730018 0.154334 0.616877 F\n0.538474 0.467127 0.359985 F\n0.310936 0.512441 0.469723 F\n0.029516 0.526747 0.377231 F\n0.189064 0.487559 0.969723 F\n0.230018 0.345666 0.383123 F\n0.240822 0.521642 0.769570 F\n0.961526 0.532873 0.859985 F\n0.269982 0.654334 0.883123 F\n","nsites":84,"nelements":7,"elements":["Re","As","C","S","N","O","F"],"chemical_system":"As-C-F-N-O-Re-S","density":2.8316815120713503,"density_atomic":0.06171734297623246,"volume":1361.0436864132123,"volume_molar":9.757615071535314,"formula_full":"Re4 As4 C20 S4 N4 O20 F28","formula_reduced":"ReAsC5SNO5F7","formula_anonymous":"ABCDE5F5G7","energy":-582.84943037,"energy_per_atom":-6.938683694880953,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-554.72943037,"band_gap":2.2391,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.020867,"is_theoretical":false,"updated_at":"2021-11-28T01:36:56.786000Z","spacegroup":19},{"id":"mp-1203521","created_at":"2022-09-04T14:45:08.018082Z","structure_string":"Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n6.169298 0.000000 0.000000\n0.000000 11.834278 0.000000\n-0.745895 0.000000 10.868465\nCd Re H C S N O\n2 4 16 4 4 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.485402 0.779233 0.941784 Re\n0.514598 0.279233 0.558216 Re\n0.514598 0.220767 0.058216 Re\n0.485402 0.720767 0.441784 Re\n0.625743 0.041627 0.349478 H\n0.374257 0.541627 0.150522 H\n0.374257 0.958373 0.650522 H\n0.625743 0.458373 0.849478 H\n0.691297 0.924846 0.259443 H\n0.308703 0.424846 0.240557 H\n0.308703 0.075154 0.740557 H\n0.691297 0.575154 0.759443 H\n0.897656 0.175310 0.405125 H\n0.102344 0.675310 0.094875 H\n0.102344 0.824690 0.594875 H\n0.897656 0.324690 0.905125 H\n0.157869 0.156663 0.354335 H\n0.842131 0.656663 0.145665 H\n0.842131 0.843337 0.645665 H\n0.157869 0.343337 0.854335 H\n0.939995 0.034663 0.298058 C\n0.060005 0.534663 0.201942 C\n0.060005 0.965337 0.701942 C\n0.939995 0.465337 0.798058 C\n0.128356 0.958817 0.219742 S\n0.871644 0.458817 0.280258 S\n0.871644 0.041183 0.780258 S\n0.128356 0.541183 0.719742 S\n0.736425 0.998863 0.301360 N\n0.263575 0.498863 0.198640 N\n0.263575 0.001137 0.698640 N\n0.736425 0.501137 0.801360 N\n0.003335 0.128214 0.358933 N\n0.996665 0.628214 0.141067 N\n0.996665 0.871786 0.641067 N\n0.003335 0.371786 0.858933 N\n0.218881 0.832180 0.949384 O\n0.781119 0.332180 0.550616 O\n0.781119 0.167820 0.050616 O\n0.218881 0.667820 0.449384 O\n0.673788 0.872023 0.017193 O\n0.326212 0.372023 0.482807 O\n0.326212 0.127977 0.982807 O\n0.673788 0.627977 0.517193 O\n0.546527 0.762683 0.788799 O\n0.453473 0.262683 0.711201 O\n0.453473 0.237317 0.211201 O\n0.546527 0.737317 0.288799 O\n0.501975 0.647368 0.015062 O\n0.498025 0.147368 0.484938 O\n0.498025 0.352632 0.984938 O\n0.501975 0.852632 0.515062 O\n","nsites":54,"nelements":7,"elements":["Cd","Re","H","C","S","N","O"],"chemical_system":"C-Cd-H-N-O-Re-S","density":3.202063588351104,"density_atomic":0.06805311872939557,"volume":793.4978000747332,"volume_molar":8.849176749630336,"formula_full":"Cd2 Re4 H16 C4 S4 N8 O16","formula_reduced":"CdRe2H8C2S2(NO2)4","formula_anonymous":"AB2C2D2E4F8G8","energy":-364.19038452,"energy_per_atom":-6.74426638,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-348.29838452,"band_gap":2.7768,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1658417,"is_theoretical":false,"updated_at":"2021-11-28T01:36:49.523000Z","spacegroup":14},{"id":"mp-1229246","created_at":"2022-09-04T14:45:07.113263Z","structure_string":"B2 P6 H60 Ir2 C18 O3 F8\n1.0\n9.404670 0.013556 -1.226528\n-1.506774 9.867731 -0.945202\n0.096900 0.233084 11.502017\nB P H Ir C O F\n2 6 60 2 18 3 8\ndirect\n0.860367 0.826435 0.181923 B\n0.140639 0.173808 0.818381 B\n0.739963 0.792132 0.643551 P\n0.263064 0.199841 0.360764 P\n0.428754 0.694718 0.751488 P\n0.562732 0.310030 0.251530 P\n0.688920 0.455362 0.709007 P\n0.299359 0.534444 0.283240 P\n0.193448 0.629517 0.802735 H\n0.801179 0.381210 0.203609 H\n0.608959 0.976278 0.589787 H\n0.393697 0.016114 0.413704 H\n0.297186 0.880347 0.788924 H\n0.702778 0.128075 0.213458 H\n0.668904 0.894013 0.465214 H\n0.331398 0.098146 0.537739 H\n0.193028 0.611825 0.645225 H\n0.798809 0.390647 0.359833 H\n0.759603 0.317390 0.549747 H\n0.244228 0.673231 0.447104 H\n0.875023 0.722119 0.488608 H\n0.127986 0.275343 0.512913 H\n0.886329 0.969426 0.778529 H\n0.117757 0.030552 0.220333 H\n0.592708 0.748096 0.935052 H\n0.409711 0.252412 0.061832 H\n0.897505 0.455219 0.601683 H\n0.097815 0.544109 0.396926 H\n0.256965 0.487136 0.731882 H\n0.735775 0.519597 0.276630 H\n0.874707 0.312816 0.685327 H\n0.126744 0.687574 0.314343 H\n0.501598 0.578031 0.919084 H\n0.498476 0.422590 0.077402 H\n0.097108 0.804492 0.036148 H\n0.904213 0.194607 0.963746 H\n0.649354 0.246224 0.802967 H\n0.353253 0.746792 0.197512 H\n0.981799 0.844894 0.596234 H\n0.019741 0.152076 0.404944 H\n0.850652 0.436606 0.887349 H\n0.144442 0.562018 0.104512 H\n0.374343 0.892020 0.655026 H\n0.624636 0.113617 0.346930 H\n0.471150 0.726105 0.548758 H\n0.530745 0.299611 0.477255 H\n0.407486 0.715486 0.956999 H\n0.596305 0.286167 0.046041 H\n0.494529 0.331357 0.798568 H\n0.504594 0.657145 0.201833 H\n0.743050 0.566965 0.910444 H\n0.249495 0.429150 0.081280 H\n0.793709 0.009822 0.566949 H\n0.207867 0.982412 0.434516 H\n0.723059 0.909832 0.833021 H\n0.282386 0.090994 0.167755 H\n0.891849 0.595801 0.831308 H\n0.097063 0.401272 0.156768 H\n0.945682 0.672456 0.627671 H\n0.060837 0.323803 0.372659 H\n0.483448 0.940187 0.793576 H\n0.517703 0.064376 0.207776 H\n0.866456 0.812719 0.843299 H\n0.140681 0.190614 0.161643 H\n0.529563 0.243225 0.668657 H\n0.466785 0.741086 0.332930 H\n0.164225 0.908299 0.957229 H\n0.836271 0.092377 0.043551 H\n0.553995 0.616849 0.615585 Ir\n0.430050 0.381512 0.391530 Ir\n0.810853 0.879139 0.788086 C\n0.195135 0.120747 0.213635 C\n0.698701 0.932215 0.558235 C\n0.303571 0.059695 0.444712 C\n0.580596 0.304767 0.749478 C\n0.417402 0.683206 0.249647 C\n0.901403 0.753498 0.583228 C\n0.101833 0.242383 0.418674 C\n0.250011 0.595300 0.730438 C\n0.741907 0.411016 0.275541 C\n0.393166 0.868666 0.746608 C\n0.606140 0.137615 0.255340 C\n0.803733 0.519499 0.847629 C\n0.187477 0.476632 0.143092 C\n0.818061 0.377651 0.628772 C\n0.179490 0.618062 0.368225 C\n0.489936 0.683388 0.905743 C\n0.511275 0.318197 0.094050 C\n0.167345 0.816315 0.980194 O\n0.835557 0.184670 0.021052 O\n0.386165 0.499519 0.522163 O\n0.981464 0.767805 0.149013 F\n0.017963 0.230924 0.849442 F\n0.745124 0.722434 0.184557 F\n0.255514 0.278815 0.818344 F\n0.899921 0.899706 0.293754 F\n0.104497 0.101275 0.706010 F\n0.820472 0.915128 0.096356 F\n0.179249 0.084385 0.903908 F\n","nsites":99,"nelements":7,"elements":["B","P","H","Ir","C","O","F"],"chemical_system":"B-C-F-H-Ir-O-P","density":1.6562377825250278,"density_atomic":0.09240866960649097,"volume":1071.3280520277726,"volume_molar":6.516856898432172,"formula_full":"B2 P6 H60 Ir2 C18 O3 F8","formula_reduced":"B2P6H60Ir2C18O3F8","formula_anonymous":"A2B2C3D6E8F18G60","energy":-523.2679068799999,"energy_per_atom":-5.285534412929293,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-517.51090688,"band_gap":1.0734,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0038777,"is_theoretical":true,"updated_at":"2021-11-28T01:36:49.062000Z","spacegroup":1},{"id":"mp-1194676","created_at":"2022-09-04T14:45:08.664694Z","structure_string":"Zn2 H48 Au4 C24 S16 N8 Cl8\n1.0\n5.226478 8.647847 0.000000\n-5.226478 8.647847 0.000000\n0.000000 7.396568 18.594574\nZn H Au C S N Cl\n2 48 4 24 16 8 8\ndirect\n0.531633 0.468367 0.250000 Zn\n0.468367 0.531633 0.750000 Zn\n0.935550 0.155133 0.854851 H\n0.844867 0.064450 0.645149 H\n0.064450 0.844867 0.145149 H\n0.155133 0.935550 0.354851 H\n0.772699 0.334365 0.852930 H\n0.665635 0.227301 0.647070 H\n0.227301 0.665635 0.147070 H\n0.334365 0.772699 0.352930 H\n0.775201 0.190546 0.819547 H\n0.809454 0.224799 0.680453 H\n0.224799 0.809454 0.180453 H\n0.190546 0.775201 0.319547 H\n0.502414 0.214713 0.969058 H\n0.785287 0.497586 0.530942 H\n0.497586 0.785287 0.030942 H\n0.214713 0.502414 0.469058 H\n0.559496 0.368820 0.928511 H\n0.631180 0.440504 0.571489 H\n0.440504 0.631180 0.071489 H\n0.368820 0.559496 0.428511 H\n0.591505 0.264304 0.017319 H\n0.735696 0.408495 0.482681 H\n0.408495 0.735696 0.982681 H\n0.264304 0.591505 0.517319 H\n0.345688 0.179499 0.091810 H\n0.820501 0.654312 0.408190 H\n0.654312 0.820501 0.908190 H\n0.179499 0.345688 0.591810 H\n0.344672 0.065862 0.180661 H\n0.934138 0.655328 0.319339 H\n0.655328 0.934138 0.819339 H\n0.065862 0.344672 0.680661 H\n0.401963 0.221021 0.157124 H\n0.778979 0.598037 0.342876 H\n0.598037 0.778979 0.842876 H\n0.221021 0.401963 0.657124 H\n0.969049 0.312933 0.255304 H\n0.687067 0.030951 0.244696 H\n0.030951 0.687067 0.744696 H\n0.312933 0.969049 0.755304 H\n0.148717 0.214438 0.283631 H\n0.785562 0.851283 0.216369 H\n0.851283 0.785562 0.716369 H\n0.214438 0.148717 0.783631 H\n0.086597 0.121304 0.244228 H\n0.878696 0.913403 0.255772 H\n0.913403 0.878696 0.755772 H\n0.121304 0.086597 0.744228 H\n0.948061 0.705395 0.043437 Au\n0.294605 0.051939 0.456563 Au\n0.051939 0.294605 0.956563 Au\n0.705395 0.948061 0.543437 Au\n0.803845 0.009815 0.965868 C\n0.990185 0.196155 0.534132 C\n0.196155 0.990185 0.034132 C\n0.009815 0.803845 0.465868 C\n0.811318 0.210715 0.860532 C\n0.789285 0.188682 0.639468 C\n0.188682 0.789285 0.139468 C\n0.210715 0.811318 0.360532 C\n0.588706 0.256198 0.964303 C\n0.743802 0.411294 0.535697 C\n0.411294 0.743802 0.035697 C\n0.256198 0.588706 0.464303 C\n0.096976 0.414888 0.131030 C\n0.585112 0.903024 0.368970 C\n0.903024 0.585112 0.868970 C\n0.414888 0.096976 0.631030 C\n0.324501 0.181572 0.148783 C\n0.818428 0.675499 0.351217 C\n0.675499 0.818428 0.851217 C\n0.181572 0.324501 0.648783 C\n0.087149 0.230562 0.243169 C\n0.769438 0.912851 0.256831 C\n0.912851 0.769438 0.756831 C\n0.230562 0.087149 0.743169 C\n0.981852 0.879914 0.932989 S\n0.120086 0.018148 0.567011 S\n0.018148 0.120086 0.067011 S\n0.879914 0.981852 0.432989 S\n0.718481 0.930577 0.047771 S\n0.069423 0.281519 0.452229 S\n0.281519 0.069423 0.952229 S\n0.930577 0.718481 0.547771 S\n0.181645 0.483486 0.045773 S\n0.516514 0.818355 0.454227 S\n0.818355 0.516514 0.954227 S\n0.483486 0.181645 0.545773 S\n0.909934 0.539414 0.154921 S\n0.460586 0.090066 0.345079 S\n0.090066 0.460586 0.845079 S\n0.539414 0.909934 0.654921 S\n0.739397 0.153108 0.932331 N\n0.846892 0.260603 0.567669 N\n0.260603 0.846892 0.067669 N\n0.153108 0.739397 0.432331 N\n0.165379 0.282416 0.171882 N\n0.717584 0.834621 0.328118 N\n0.834621 0.717584 0.828118 N\n0.282416 0.165379 0.671882 N\n0.527017 0.713750 0.211335 Cl\n0.286250 0.472983 0.288665 Cl\n0.472983 0.286250 0.788665 Cl\n0.713750 0.527017 0.711335 Cl\n0.634741 0.343505 0.155589 Cl\n0.656495 0.365259 0.344411 Cl\n0.365259 0.656495 0.844411 Cl\n0.343505 0.634741 0.655589 Cl\n","nsites":110,"nelements":7,"elements":["Zn","H","Au","C","S","N","Cl"],"chemical_system":"Au-C-Cl-H-N-S-Zn","density":2.1378684969430504,"density_atomic":0.06544241722138289,"volume":1680.8670075233438,"volume_molar":9.202197925586868,"formula_full":"Zn2 H48 Au4 C24 S16 N8 Cl8","formula_reduced":"ZnH24Au2C12S8(NCl)4","formula_anonymous":"AB2C4D4E8F12G24","energy":-580.08980449,"energy_per_atom":-5.273543677181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-567.12980449,"band_gap":1.6528,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:50.639000Z","spacegroup":15},{"id":"mp-1223878","created_at":"2022-09-04T14:44:19.887964Z","structure_string":"K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n","nsites":30,"nelements":7,"elements":["K","Al","Fe","B","P","H","O"],"chemical_system":"Al-B-Fe-H-K-O-P","density":2.8456221471645082,"density_atomic":0.08617989992741415,"volume":348.1090141119657,"volume_molar":6.9878716093569455,"formula_full":"K2 Al1 Fe1 B2 P4 H2 O18","formula_reduced":"K2AlFeB2P4(HO9)2","formula_anonymous":"ABC2D2E2F4G18","energy":-223.58563364000003,"energy_per_atom":-7.452854454666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-208.96363364,"band_gap":2.8099,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0003708,"is_theoretical":true,"updated_at":"2021-11-28T01:36:37.463000Z","spacegroup":1}]}