{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=72","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=70","results":[{"id":"mp-1200870","created_at":"2022-09-04T14:41:16.340380Z","structure_string":"Te2 As2 H2 Xe2 N2 F22\n1.0\n5.706633 0.000000 0.000000\n0.491589 7.425616 0.000000\n1.194457 0.431471 12.802934\nTe As H Xe N F\n2 2 2 2 2 22\ndirect\n0.276638 0.255153 0.396017 Te\n0.723362 0.744847 0.603983 Te\n0.111015 0.245398 0.852479 As\n0.888985 0.754602 0.147521 As\n0.464888 0.478284 0.262159 H\n0.535112 0.521716 0.737841 H\n0.386096 0.260613 0.121510 Xe\n0.613904 0.739387 0.878490 Xe\n0.493656 0.338452 0.267324 N\n0.506344 0.661548 0.732676 N\n0.104641 0.178857 0.517508 F\n0.895359 0.821143 0.482492 F\n0.991218 0.313723 0.335801 F\n0.008782 0.686277 0.664199 F\n0.272065 0.489677 0.446416 F\n0.727935 0.510323 0.553584 F\n0.286742 0.023982 0.342301 F\n0.713258 0.976018 0.657699 F\n0.553524 0.194608 0.460248 F\n0.446476 0.805392 0.539752 F\n0.342022 0.275121 0.753237 F\n0.657978 0.724879 0.246763 F\n0.096947 0.021475 0.816212 F\n0.903053 0.978525 0.183788 F\n0.896008 0.213049 0.958261 F\n0.103992 0.786951 0.041739 F\n0.894257 0.327722 0.771149 F\n0.105743 0.672278 0.228851 F\n0.148373 0.465431 0.894486 F\n0.851627 0.534569 0.105514 F\n0.335830 0.163353 0.941749 F\n0.664170 0.836647 0.058251 F\n","nsites":32,"nelements":6,"elements":["Te","As","H","Xe","N","F"],"chemical_system":"As-F-H-N-Te-Xe","density":3.414638683989905,"density_atomic":0.05898316072143668,"volume":542.5277250083006,"volume_molar":10.209932269382994,"formula_full":"Te2 As2 H2 Xe2 N2 F22","formula_reduced":"TeAsHXeNF11","formula_anonymous":"ABCDEF11","energy":-138.48524443999997,"energy_per_atom":-4.327663888749999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.32124444,"band_gap":2.4156,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0014888,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.290000Z","spacegroup":2},{"id":"mp-1247898","created_at":"2022-09-04T14:41:19.081216Z","structure_string":"Al8 P8 H34 N7 O36 F5\n1.0\n9.563507 0.001638 0.006430\n0.001406 9.681688 0.006174\n0.006842 0.006517 9.969541\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.104568 0.258155 0.359496 Al\n0.156399 0.470853 0.823500 Al\n0.344454 0.528054 0.323751 Al\n0.390018 0.737408 0.861944 Al\n0.608097 0.238826 0.634741 Al\n0.655607 0.027670 0.173348 Al\n0.845150 0.974651 0.670554 Al\n0.890073 0.761968 0.136225 Al\n0.072307 0.790512 0.853595 P\n0.076775 0.486482 0.139345 P\n0.416290 0.513060 0.640594 P\n0.425505 0.215324 0.354374 P\n0.570940 0.715395 0.143949 P\n0.577694 0.016320 0.856727 P\n0.921835 0.982702 0.357903 P\n0.926593 0.290753 0.641726 P\n0.004082 0.097103 0.056804 H\n0.029233 0.257010 0.992154 H\n0.068527 0.662981 0.629072 H\n0.142135 0.686305 0.465074 H\n0.148744 0.030555 0.697647 H\n0.174579 0.982369 0.225003 H\n0.241651 0.894011 0.090424 H\n0.237690 0.171909 0.749463 H\n0.254982 0.829387 0.248515 H\n0.259853 0.111753 0.590437 H\n0.288499 0.564281 0.009600 H\n0.323365 0.021001 0.724635 H\n0.350208 0.969805 0.203057 H\n0.368815 0.304988 0.958384 H\n0.452189 0.362012 0.099982 H\n0.481245 0.734230 0.499112 H\n0.492687 0.897826 0.556632 H\n0.507906 0.401579 0.940330 H\n0.526147 0.239720 0.002958 H\n0.549207 0.857616 0.397703 H\n0.636058 0.807127 0.540865 H\n0.649340 0.473377 0.301989 H\n0.673858 0.522031 0.770713 H\n0.708246 0.063574 0.487891 H\n0.740107 0.608098 0.906518 H\n0.738781 0.331738 0.251602 H\n0.762863 0.672149 0.748430 H\n0.759633 0.393968 0.410364 H\n0.790409 0.937060 0.987931 H\n0.823682 0.483793 0.275558 H\n0.848286 0.526354 0.797050 H\n0.869100 0.198165 0.038177 H\n0.950758 0.136996 0.896784 H\n0.028851 0.570374 0.492486 H\n0.242770 0.083326 0.688969 N\n0.255344 0.919157 0.190327 N\n0.465296 0.328028 0.001750 N\n0.538354 0.824902 0.496695 N\n0.743223 0.420904 0.311260 N\n0.755979 0.581985 0.807345 N\n0.964635 0.171718 0.994474 N\n0.003674 0.904469 0.769930 O\n0.996237 0.765272 0.986283 O\n0.027143 0.090819 0.298654 O\n0.054379 0.663822 0.520781 O\n0.048794 0.344620 0.209016 O\n0.053540 0.465560 0.987681 O\n0.076189 0.653813 0.768977 O\n0.225640 0.834882 0.885783 O\n0.230471 0.532163 0.165507 O\n0.266880 0.464678 0.670094 O\n0.270879 0.170766 0.382903 O\n0.301903 0.569245 0.911140 O\n0.425299 0.354995 0.278756 O\n0.439075 0.536314 0.488767 O\n0.445026 0.656449 0.708164 O\n0.471767 0.908849 0.800801 O\n0.497445 0.229678 0.490968 O\n0.494760 0.103682 0.267913 O\n0.497992 0.606616 0.231900 O\n0.501062 0.727633 0.005812 O\n0.528577 0.410740 0.695397 O\n0.546570 0.157041 0.786407 O\n0.553835 0.038829 0.008086 O\n0.568961 0.855384 0.218113 O\n0.694774 0.069701 0.586391 O\n0.724527 0.666802 0.119518 O\n0.732366 0.974252 0.831778 O\n0.767468 0.027094 0.331778 O\n0.772100 0.335427 0.614522 O\n0.804134 0.931363 0.086298 O\n0.929883 0.150225 0.714853 O\n0.946786 0.969248 0.508830 O\n0.952955 0.843708 0.286621 O\n0.969802 0.591025 0.196243 O\n0.998382 0.283886 0.503474 O\n0.994276 0.402009 0.730588 O\n0.195402 0.430633 0.402336 F\n0.217650 0.295102 0.868290 F\n0.264282 0.697296 0.370543 F\n0.720878 0.203149 0.135626 F\n0.778616 0.800365 0.637537 F\n","nsites":98,"nelements":6,"elements":["Al","P","H","N","O","F"],"chemical_system":"Al-F-H-N-O-P","density":2.279074769980216,"density_atomic":0.10616540992387768,"volume":923.0878500847648,"volume_molar":5.672413231690033,"formula_full":"Al8 P8 H34 N7 O36 F5","formula_reduced":"Al8P8H34N7O36F5","formula_anonymous":"A5B7C8D8E34F36","energy":-634.97299885,"energy_per_atom":-6.479316314795918,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-605.40399885,"band_gap":4.9926,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0072618,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.651000Z","spacegroup":1},{"id":"mp-1212004","created_at":"2022-09-04T14:41:19.156210Z","structure_string":"Li6 Ni6 B6 P12 H36 O66\n1.0\n4.744120 -8.217056 0.000000\n4.744120 8.217056 0.000000\n0.000000 0.000000 15.878961\nLi Ni B P H O\n6 6 6 12 36 66\ndirect\n0.228690 0.457380 0.250000 Li\n0.542620 0.771310 0.583333 Li\n0.771310 0.542620 0.750000 Li\n0.457380 0.228690 0.083333 Li\n0.228690 0.771310 0.916667 Li\n0.771310 0.228690 0.416667 Li\n0.549807 0.099614 0.250000 Ni\n0.900386 0.450193 0.583333 Ni\n0.450193 0.900386 0.750000 Ni\n0.099614 0.549807 0.083333 Ni\n0.549807 0.450193 0.916667 Ni\n0.450193 0.549807 0.416667 Ni\n0.846808 0.693617 0.250000 B\n0.306383 0.153192 0.583333 B\n0.153192 0.306383 0.750000 B\n0.693617 0.846808 0.083333 B\n0.846808 0.153192 0.916667 B\n0.153192 0.846808 0.416667 B\n0.391791 0.168039 0.413724 P\n0.831961 0.223753 0.747057 P\n0.608209 0.831961 0.913724 P\n0.168039 0.391791 0.919609 P\n0.776247 0.608209 0.080391 P\n0.168039 0.776247 0.247057 P\n0.223753 0.831961 0.586276 P\n0.831961 0.608209 0.419609 P\n0.223753 0.391791 0.580391 P\n0.776247 0.168039 0.086276 P\n0.608209 0.776247 0.252943 P\n0.391791 0.223753 0.752943 P\n0.303469 0.438574 0.068791 H\n0.561426 0.864895 0.402124 H\n0.696531 0.561426 0.568791 H\n0.438574 0.303469 0.264542 H\n0.135105 0.696531 0.735458 H\n0.438574 0.135105 0.902124 H\n0.864895 0.561426 0.931209 H\n0.561426 0.696531 0.764542 H\n0.864895 0.303469 0.235458 H\n0.135105 0.438574 0.431209 H\n0.696531 0.135105 0.597876 H\n0.303469 0.864895 0.097876 H\n0.149551 0.117780 0.041139 H\n0.882220 0.031771 0.374472 H\n0.850449 0.882220 0.541139 H\n0.117780 0.149551 0.292195 H\n0.968229 0.850449 0.707805 H\n0.117780 0.968229 0.874472 H\n0.031771 0.882220 0.958861 H\n0.882220 0.850449 0.792195 H\n0.031771 0.149551 0.207805 H\n0.968229 0.117780 0.458861 H\n0.850449 0.968229 0.625528 H\n0.149551 0.031771 0.125528 H\n0.390973 0.594766 0.124841 H\n0.405234 0.796207 0.458175 H\n0.609027 0.405234 0.624841 H\n0.594766 0.390973 0.208492 H\n0.203793 0.609027 0.791508 H\n0.594766 0.203793 0.958175 H\n0.796207 0.405234 0.875159 H\n0.405234 0.609027 0.708492 H\n0.796207 0.390973 0.291508 H\n0.203793 0.594766 0.375159 H\n0.609027 0.203793 0.541825 H\n0.390973 0.796207 0.041825 H\n0.420060 0.182107 0.512585 O\n0.817893 0.237953 0.845918 O\n0.579940 0.817893 0.012585 O\n0.182107 0.420060 0.820749 O\n0.762047 0.579940 0.179251 O\n0.182107 0.762047 0.345918 O\n0.237953 0.817893 0.487415 O\n0.817893 0.579940 0.320749 O\n0.237953 0.420060 0.679251 O\n0.762047 0.182107 0.987415 O\n0.579940 0.762047 0.154082 O\n0.420060 0.237953 0.654082 O\n0.284408 0.494385 0.116706 O\n0.505615 0.790023 0.450039 O\n0.715592 0.505615 0.616706 O\n0.494385 0.284408 0.216627 O\n0.209977 0.715592 0.783373 O\n0.494385 0.209977 0.950039 O\n0.790023 0.505615 0.883294 O\n0.505615 0.715592 0.716627 O\n0.790023 0.284408 0.283373 O\n0.209977 0.494385 0.383294 O\n0.715592 0.209977 0.549961 O\n0.284408 0.790023 0.049961 O\n0.215850 0.019718 0.397883 O\n0.980282 0.196132 0.731217 O\n0.784150 0.980282 0.897883 O\n0.019718 0.215850 0.935450 O\n0.803868 0.784150 0.064550 O\n0.019718 0.803868 0.231217 O\n0.196132 0.980282 0.602117 O\n0.980282 0.784150 0.435450 O\n0.196132 0.215850 0.564550 O\n0.803868 0.019718 0.102117 O\n0.784150 0.803868 0.268783 O\n0.215850 0.196132 0.768783 O\n0.612191 0.134262 0.121564 O\n0.865738 0.477929 0.454897 O\n0.387809 0.865738 0.621564 O\n0.134262 0.612191 0.211770 O\n0.522071 0.387809 0.788230 O\n0.134262 0.522071 0.954897 O\n0.477929 0.865738 0.878436 O\n0.865738 0.387809 0.711770 O\n0.477929 0.612191 0.288230 O\n0.522071 0.134262 0.378436 O\n0.387809 0.522071 0.545103 O\n0.612191 0.477929 0.045103 O\n0.391461 0.316534 0.377687 O\n0.683466 0.074927 0.711020 O\n0.608539 0.683466 0.877687 O\n0.316534 0.391461 0.955647 O\n0.925073 0.608539 0.044353 O\n0.316534 0.925073 0.211020 O\n0.074927 0.683466 0.622313 O\n0.683466 0.608539 0.455647 O\n0.074927 0.391461 0.544353 O\n0.925073 0.316534 0.122313 O\n0.608539 0.925073 0.288980 O\n0.391461 0.074927 0.788980 O\n0.109709 0.219418 0.250000 O\n0.780582 0.890291 0.583333 O\n0.890291 0.780582 0.750000 O\n0.219418 0.109709 0.083333 O\n0.109709 0.890291 0.916667 O\n0.890291 0.109709 0.416667 O\n","nsites":132,"nelements":6,"elements":["Li","Ni","B","P","H","O"],"chemical_system":"B-H-Li-Ni-O-P","density":2.578783602324972,"density_atomic":0.10662276507594166,"volume":1238.009536762468,"volume_molar":5.648081585307558,"formula_full":"Li6 Ni6 B6 P12 H36 O66","formula_reduced":"LiNiBP2H6O11","formula_anonymous":"ABCD2E6F11","energy":-866.98833758,"energy_per_atom":-6.568093466515151,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-806.40033758,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.2658484,"is_theoretical":true,"updated_at":"2021-11-28T01:35:16.567000Z","spacegroup":178},{"id":"mp-1235620","created_at":"2022-09-04T14:41:19.518484Z","structure_string":"Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.061673 0.000152 0.000224\n-3.030705 5.248887 0.000222\n0.000535 0.000953 15.081978\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333368 0.666689 0.356785 Ba\n0.333313 0.666681 0.794392 Ba\n0.666632 0.333311 0.643215 Ba\n0.666638 0.333320 0.932296 Ba\n0.333362 0.666680 0.067704 Ba\n0.666687 0.333319 0.205608 Ba\n0.000000 0.000000 0.500000 Li\n0.999946 0.999923 0.816656 Nb\n0.000054 0.000077 0.183344 Nb\n0.000000 0.000000 0.000000 Ir\n0.666711 0.333330 0.428216 Cl\n0.333289 0.666670 0.571784 Cl\n0.154683 0.309359 0.916264 O\n0.320904 0.160453 0.756706 O\n0.160457 0.320940 0.243314 O\n0.839543 0.679060 0.756686 O\n0.839551 0.160472 0.756713 O\n0.845317 0.690641 0.083736 O\n0.160449 0.839528 0.243287 O\n0.309373 0.154699 0.083783 O\n0.845293 0.154712 0.083786 O\n0.690627 0.845301 0.916217 O\n0.679096 0.839547 0.243294 O\n0.154707 0.845288 0.916214 O\n","nsites":24,"nelements":6,"elements":["Ba","Li","Nb","Ir","Cl","O"],"chemical_system":"Ba-Cl-Ir-Li-Nb-O","density":5.09310808000817,"density_atomic":0.0500134628573426,"volume":479.87079135986085,"volume_molar":12.04103938409031,"formula_full":"Ba6 Li1 Nb2 Ir1 Cl2 O12","formula_reduced":"Ba6LiNb2Ir(ClO6)2","formula_anonymous":"ABC2D2E6F12","energy":-171.44093671000002,"energy_per_atom":-7.143372362916668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.96893671,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.7009612,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.977000Z","spacegroup":164},{"id":"mp-555028","created_at":"2022-09-04T14:47:35.856641Z","structure_string":"Ag1 Sb1 Te6 S16 O6 F30\n1.0\n10.820868 0.000000 0.000000\n3.610198 10.477046 0.000000\n1.193625 1.461552 11.050054\nAg Sb Te S O F\n1 1 6 16 6 30\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Sb\n0.237721 0.177395 0.029475 Te\n0.086612 0.569675 0.679605 Te\n0.762279 0.822605 0.970525 Te\n0.767310 0.346849 0.935297 Te\n0.913388 0.430325 0.320395 Te\n0.232690 0.653151 0.064703 Te\n0.479243 0.668852 0.421389 S\n0.377727 0.840142 0.325500 S\n0.622273 0.159858 0.674500 S\n0.492615 0.724007 0.709202 S\n0.410676 0.292728 0.458106 S\n0.183748 0.046731 0.502787 S\n0.203340 0.972677 0.681704 S\n0.189279 0.906314 0.399508 S\n0.400926 0.919700 0.713098 S\n0.816252 0.953269 0.497213 S\n0.796660 0.027323 0.318296 S\n0.599074 0.080300 0.286902 S\n0.507385 0.275993 0.290798 S\n0.589324 0.707272 0.541894 S\n0.520757 0.331148 0.578611 S\n0.810721 0.093686 0.600492 S\n0.110047 0.514730 0.846507 O\n0.146451 0.346565 0.063038 O\n0.924323 0.389212 0.924933 O\n0.889953 0.485270 0.153493 O\n0.075677 0.610788 0.075067 O\n0.853549 0.653435 0.936962 O\n0.093071 0.118901 0.075485 F\n0.725311 0.432407 0.779056 F\n0.665361 0.993154 0.991689 F\n0.205113 0.744670 0.908365 F\n0.139104 0.803583 0.132596 F\n0.911705 0.572747 0.684164 F\n0.288344 0.136903 0.190366 F\n0.088295 0.427253 0.315836 F\n0.144061 0.398946 0.645051 F\n0.334639 0.006846 0.008311 F\n0.794887 0.255330 0.091635 F\n0.391254 0.219907 0.981759 F\n0.860896 0.196417 0.867404 F\n0.711656 0.863097 0.809634 F\n0.616671 0.297514 0.939903 F\n0.608746 0.780093 0.018241 F\n0.971272 0.254677 0.300897 F\n0.028728 0.745323 0.699103 F\n0.383329 0.702486 0.060097 F\n0.802819 0.795669 0.133461 F\n0.274689 0.567593 0.220944 F\n0.662687 0.494758 0.001950 F\n0.077027 0.621864 0.512212 F\n0.260348 0.572088 0.661463 F\n0.197181 0.204331 0.866539 F\n0.855939 0.601054 0.354949 F\n0.906929 0.881099 0.924515 F\n0.922973 0.378136 0.487788 F\n0.337313 0.505242 0.998050 F\n0.739652 0.427912 0.338537 F\n","nsites":60,"nelements":6,"elements":["Ag","Sb","Te","S","O","F"],"chemical_system":"Ag-F-O-S-Sb-Te","density":2.881950874147656,"density_atomic":0.04789452826514379,"volume":1252.7527083645214,"volume_molar":12.573755245403964,"formula_full":"Ag1 Sb1 Te6 S16 O6 F30","formula_reduced":"AgSbTe6S16(OF5)6","formula_anonymous":"ABC6D6E16F30","energy":-284.52939969,"energy_per_atom":-4.7421566615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-258.49939969,"band_gap":0.8025,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005592,"is_theoretical":false,"updated_at":"2021-11-28T01:38:10.672000Z","spacegroup":2},{"id":"mp-1224735","created_at":"2022-09-04T14:47:36.349149Z","structure_string":"K12 Ag4 As8 C1 Se20 O1\n1.0\n9.401804 0.000000 0.000000\n-0.040331 11.871659 0.000000\n-3.804980 -0.057056 12.648263\nK Ag As C Se O\n12 4 8 1 20 1\ndirect\n0.538204 0.285484 0.573471 K\n0.445606 0.797793 0.917248 K\n0.462861 0.703914 0.416811 K\n0.527866 0.199824 0.080373 K\n0.859675 0.850618 0.763674 K\n0.139024 0.364046 0.708027 K\n0.133531 0.124468 0.194436 K\n0.861660 0.626329 0.301344 K\n0.849972 0.251697 0.396336 K\n0.145008 0.748877 0.105361 K\n0.154908 0.743473 0.603452 K\n0.837518 0.257536 0.878797 K\n0.665311 0.992569 0.533707 Ag\n0.327197 0.492491 0.966040 Ag\n0.331130 0.007407 0.460762 Ag\n0.665226 0.508739 0.039262 Ag\n0.501571 0.079172 0.751331 As\n0.494745 0.568552 0.749229 As\n0.505773 0.925100 0.254507 As\n0.487866 0.427813 0.246825 As\n0.090813 0.054843 0.615228 As\n0.895559 0.553379 0.879658 As\n0.916515 0.942817 0.392854 As\n0.079871 0.444173 0.109460 As\n0.909756 0.040920 0.976327 C\n0.809058 0.809013 0.485621 Se\n0.183535 0.311899 0.013854 Se\n0.190380 0.185578 0.517027 Se\n0.796259 0.688009 0.975048 Se\n0.876168 0.142481 0.650073 Se\n0.111857 0.639155 0.846943 Se\n0.127275 0.852480 0.353464 Se\n0.866601 0.354343 0.146755 Se\n0.497394 0.903401 0.655400 Se\n0.500931 0.397191 0.849999 Se\n0.511862 0.101869 0.350390 Se\n0.485950 0.602788 0.149475 Se\n0.731215 0.991261 0.951820 Se\n0.341204 0.519406 0.567243 Se\n0.346041 0.966596 0.083420 Se\n0.650066 0.469591 0.417395 Se\n0.276763 0.066062 0.799859 Se\n0.721015 0.565732 0.693878 Se\n0.741546 0.929619 0.209780 Se\n0.250287 0.434100 0.292124 Se\n0.157428 0.525388 0.575912 O\n","nsites":46,"nelements":6,"elements":["K","Ag","As","C","Se","O"],"chemical_system":"Ag-As-C-K-O-Se","density":3.654851580385577,"density_atomic":0.03258399553305292,"volume":1411.736014797142,"volume_molar":18.481897819717023,"formula_full":"K12 Ag4 As8 C1 Se20 O1","formula_reduced":"K12Ag4As8CSe20O","formula_anonymous":"ABC4D8E12F20","energy":-180.58883125,"energy_per_atom":-3.9258441576086955,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.46183125,"band_gap":0.6591000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001357,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.039000Z","spacegroup":1},{"id":"mp-1100964","created_at":"2022-09-04T14:47:36.666748Z","structure_string":"U2 P2 H20 C8 N4 O16\n1.0\n6.714690 -0.450057 -2.390796\n-1.131081 8.453978 -1.803801\n1.445332 -0.115142 12.044135\nU P H C N O\n2 2 20 8 4 16\ndirect\n0.156405 0.336156 0.306666 U\n0.844181 0.665453 0.693109 U\n0.304198 0.624740 0.591978 P\n0.696149 0.376428 0.407974 P\n0.988342 0.228396 0.679277 H\n0.136441 0.129312 0.592859 H\n0.195323 0.337427 0.658892 H\n0.198003 0.207431 0.857725 H\n0.454068 0.126773 0.960481 H\n0.297715 0.738443 0.524948 H\n0.327792 0.873028 0.278089 H\n0.660800 0.074540 0.889558 H\n0.449151 0.007334 0.626422 H\n0.493205 0.220850 0.646526 H\n0.505145 0.777054 0.352476 H\n0.550104 0.990800 0.373595 H\n0.338717 0.924635 0.110503 H\n0.671434 0.125862 0.721399 H\n0.701543 0.262388 0.474723 H\n0.801353 0.791476 0.142137 H\n0.546378 0.874189 0.039841 H\n0.805260 0.663257 0.342316 H\n0.863238 0.871662 0.407042 H\n0.011744 0.771907 0.321191 H\n0.137287 0.221755 0.671937 C\n0.520008 0.111502 0.886782 C\n0.252014 0.193579 0.779181 C\n0.515710 0.123650 0.688526 C\n0.483327 0.874870 0.311054 C\n0.747619 0.805567 0.220831 C\n0.479885 0.888310 0.113366 C\n0.862724 0.778483 0.328429 C\n0.028454 0.196949 0.044751 N\n0.425382 0.144867 0.788538 N\n0.574097 0.854275 0.211237 N\n0.971124 0.802413 0.955033 N\n0.093829 0.775949 0.893323 O\n0.150573 0.649562 0.661692 O\n0.023308 0.853006 0.063525 O\n0.171435 0.530136 0.274605 O\n0.139149 0.137783 0.331591 O\n0.254866 0.458338 0.502880 O\n0.209086 0.226436 0.100354 O\n0.510873 0.655993 0.671167 O\n0.489715 0.346094 0.328568 O\n0.790673 0.774089 0.899137 O\n0.745878 0.542778 0.497098 O\n0.862326 0.864140 0.668272 O\n0.828416 0.471563 0.724953 O\n0.975806 0.144734 0.936343 O\n0.850111 0.351273 0.338518 O\n0.906035 0.223967 0.106585 O\n","nsites":52,"nelements":6,"elements":["U","P","H","C","N","O"],"chemical_system":"C-H-N-O-P-U","density":2.2719103220090897,"density_atomic":0.07362889932557984,"volume":706.2444295148438,"volume_molar":8.179044933662091,"formula_full":"U2 P2 H20 C8 N4 O16","formula_reduced":"UPH10C4(NO4)2","formula_anonymous":"ABC2D4E8F10","energy":-342.9455708,"energy_per_atom":-6.595107130769231,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-330.5095708,"band_gap":1.4765,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9964948,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.995000Z","spacegroup":2},{"id":"mp-1209405","created_at":"2022-09-04T14:47:36.374378Z","structure_string":"Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n","nsites":96,"nelements":6,"elements":["Sr","H","C","S","N","O"],"chemical_system":"C-H-N-O-S-Sr","density":1.9319561980593007,"density_atomic":0.07549341849021661,"volume":1271.6340300901977,"volume_molar":7.977040754592966,"formula_full":"Sr4 H24 C24 S8 N8 O28","formula_reduced":"SrH6C6S2N2O7","formula_anonymous":"AB2C2D6E6F7","energy":-654.46708636,"energy_per_atom":-6.817365482916667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-628.31908636,"band_gap":2.7544,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004896,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.835000Z","spacegroup":14},{"id":"mp-772418","created_at":"2022-09-04T14:47:09.806807Z","structure_string":"Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.682271 0.000000 0.000000\n0.000000 8.633841 0.000000\n0.000000 0.417738 9.988660\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.998089 0.248053 0.876322 Na\n0.498089 0.751947 0.123678 Na\n0.255243 0.084285 0.619396 Li\n0.250395 0.090719 0.124094 Li\n0.029531 0.265548 0.367521 Li\n0.467932 0.266670 0.365656 Li\n0.475224 0.269676 0.864926 Li\n0.529531 0.734452 0.632479 Li\n0.967932 0.733330 0.634344 Li\n0.975224 0.730324 0.135074 Li\n0.755243 0.915715 0.380604 Li\n0.750395 0.909281 0.875906 Li\n0.746198 0.350772 0.632762 Mn\n0.747790 0.353906 0.142797 Mn\n0.246198 0.649228 0.367238 Mn\n0.247790 0.646094 0.857203 Mn\n0.249968 0.406240 0.602120 P\n0.248956 0.408369 0.108940 P\n0.749968 0.593760 0.397880 P\n0.748956 0.591631 0.891060 P\n0.749935 0.037850 0.613696 C\n0.758658 0.043015 0.111904 C\n0.249935 0.962150 0.386304 C\n0.258658 0.956985 0.888096 C\n0.248509 0.108180 0.415321 O\n0.281526 0.098977 0.923050 O\n0.755849 0.079132 0.736644 O\n0.751897 0.078507 0.236929 O\n0.745126 0.141607 0.515545 O\n0.741278 0.151874 0.018541 O\n0.062276 0.313734 0.648502 O\n0.429570 0.307423 0.656015 O\n0.067073 0.303228 0.150566 O\n0.432446 0.318100 0.168010 O\n0.254845 0.416874 0.445204 O\n0.755174 0.424013 0.350255 O\n0.267285 0.421987 0.953008 O\n0.729226 0.425582 0.839644 O\n0.255174 0.575987 0.649745 O\n0.754845 0.583126 0.554796 O\n0.229226 0.574418 0.160356 O\n0.767285 0.578013 0.046992 O\n0.562276 0.686266 0.351498 O\n0.929570 0.692577 0.343985 O\n0.567073 0.696772 0.849434 O\n0.932446 0.681900 0.831990 O\n0.245126 0.858393 0.484455 O\n0.241278 0.848126 0.981459 O\n0.255849 0.920868 0.263356 O\n0.251897 0.921493 0.763071 O\n0.748509 0.891820 0.584679 O\n0.781526 0.901023 0.076950 O\n","nsites":52,"nelements":6,"elements":["Na","Li","Mn","P","C","O"],"chemical_system":"C-Li-Mn-Na-O-P","density":2.7519823878225464,"density_atomic":0.09023353715738283,"volume":576.2824071642348,"volume_molar":6.673949564335874,"formula_full":"Na2 Li10 Mn4 P4 C4 O28","formula_reduced":"NaLi5Mn2P2(CO7)2","formula_anonymous":"AB2C2D2E5F14","energy":-380.42231655,"energy_per_atom":-7.3158137798076925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-354.51431655,"band_gap":3.2939,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0038677,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.152000Z","spacegroup":4},{"id":"mp-1233864","created_at":"2022-09-04T14:39:05.133198Z","structure_string":"Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n","nsites":21,"nelements":6,"elements":["Sr","Pr","Mg","Fe","Ru","O"],"chemical_system":"Fe-Mg-O-Pr-Ru-Sr","density":6.068111656489792,"density_atomic":0.07773669075813215,"volume":270.1427060400453,"volume_molar":7.746844766954548,"formula_full":"Sr2 Pr2 Mg1 Fe2 Ru2 O12","formula_reduced":"Sr2Pr2MgFe2(RuO6)2","formula_anonymous":"AB2C2D2E2F12","energy":-158.6714932,"energy_per_atom":-7.55578539047619,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.9154932,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0028105,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.019000Z","spacegroup":1},{"id":"mp-542688","created_at":"2022-09-04T14:41:27.598720Z","structure_string":"La2 H12 Au6 C12 N12 O6\n1.0\n3.402262 -5.892891 0.000000\n3.402262 5.892891 0.000000\n0.000000 0.000000 18.797165\nLa H Au C N O\n2 12 6 12 12 6\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.460213 0.000000 0.291615 H\n0.460213 0.460213 0.791615 H\n0.000000 0.539787 0.791615 H\n0.000000 0.460213 0.291615 H\n0.539787 0.539787 0.291615 H\n0.460213 0.000000 0.208385 H\n0.539787 0.539787 0.208385 H\n0.539787 0.000000 0.791615 H\n0.000000 0.460213 0.208385 H\n0.000000 0.539787 0.708385 H\n0.539787 0.000000 0.708385 H\n0.460213 0.460213 0.708385 H\n0.500000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.359460 0.359460 0.093112 C\n0.000000 0.359460 0.593112 C\n0.359460 0.000000 0.593112 C\n0.640540 0.000000 0.093112 C\n0.000000 0.640540 0.093112 C\n0.000000 0.640540 0.406888 C\n0.640540 0.000000 0.406888 C\n0.640540 0.640540 0.593112 C\n0.359460 0.359460 0.406888 C\n0.640540 0.640540 0.906888 C\n0.000000 0.359460 0.906888 C\n0.359460 0.000000 0.906888 C\n0.275515 0.275515 0.147675 N\n0.000000 0.275515 0.647675 N\n0.275515 0.000000 0.647675 N\n0.724485 0.000000 0.147675 N\n0.000000 0.724485 0.147675 N\n0.000000 0.724485 0.352325 N\n0.724485 0.000000 0.352325 N\n0.724485 0.724485 0.647675 N\n0.275515 0.275515 0.352325 N\n0.724485 0.724485 0.852325 N\n0.000000 0.275515 0.852325 N\n0.275515 0.000000 0.852325 N\n0.373511 0.000000 0.250000 O\n0.373511 0.373511 0.750000 O\n0.000000 0.626489 0.750000 O\n0.000000 0.373511 0.250000 O\n0.626489 0.626489 0.250000 O\n0.626489 0.000000 0.750000 O\n","nsites":50,"nelements":6,"elements":["La","H","Au","C","N","O"],"chemical_system":"Au-C-H-La-N-O","density":4.1415969894413305,"density_atomic":0.06633633787076493,"volume":753.734704158812,"volume_molar":9.078192968282645,"formula_full":"La2 H12 Au6 C12 N12 O6","formula_reduced":"LaH6Au3C6(N2O)3","formula_anonymous":"AB3C3D6E6F6","energy":-337.64348946,"energy_per_atom":-6.7528697892,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-329.18948946,"band_gap":2.1417,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0707181,"is_theoretical":false,"updated_at":"2021-11-28T01:35:16.267000Z","spacegroup":193},{"id":"mp-534782","created_at":"2022-09-04T14:41:27.621490Z","structure_string":"Ca18 Nd2 Si3 P9 O48 F3\n1.0\n13.896482 0.000000 0.000000\n0.000000 9.537998 0.000000\n0.000000 4.762760 8.306908\nCa Nd Si P O F\n18 2 3 9 48 3\ndirect\n0.249941 0.002395 0.754307 Ca\n0.750059 0.002395 0.754307 Ca\n0.250440 0.242325 0.000671 Ca\n0.749560 0.242325 0.000671 Ca\n0.375136 0.660490 0.675134 Ca\n0.875744 0.666156 0.669894 Ca\n0.124256 0.666156 0.669894 Ca\n0.624864 0.660490 0.675134 Ca\n0.500000 0.276992 0.726738 Ca\n0.250276 0.755133 0.245711 Ca\n0.749724 0.755133 0.245711 Ca\n0.122131 0.326408 0.332150 Ca\n0.624467 0.330116 0.332805 Ca\n0.877869 0.326408 0.332150 Ca\n0.375533 0.330116 0.332805 Ca\n0.500000 0.715388 0.005578 Ca\n0.000000 0.004877 0.259625 Ca\n0.500000 0.014147 0.271789 Ca\n0.000000 0.240669 0.752965 Nd\n0.000000 0.749628 0.002018 Nd\n0.000000 0.393162 0.971206 Si\n0.500000 0.380953 0.974595 Si\n0.000000 0.975149 0.635441 Si\n0.500000 0.972220 0.646263 P\n0.251759 0.376698 0.592908 P\n0.748241 0.376698 0.592908 P\n0.000000 0.636173 0.389529 P\n0.500000 0.648408 0.379580 P\n0.249982 0.026228 0.374711 P\n0.750018 0.026228 0.374711 P\n0.251234 0.596654 0.029949 P\n0.748766 0.596654 0.029949 P\n0.907706 0.919556 0.761618 O\n0.411069 0.919676 0.759547 O\n0.092294 0.919556 0.761618 O\n0.588931 0.919676 0.759547 O\n0.251137 0.667070 0.845425 O\n0.748863 0.667070 0.845425 O\n0.000000 0.593678 0.873992 O\n0.500000 0.581742 0.870243 O\n0.093288 0.336469 0.904171 O\n0.593210 0.317896 0.914996 O\n0.906712 0.336469 0.904171 O\n0.406790 0.317896 0.914996 O\n0.000000 0.873015 0.539576 O\n0.500000 0.877107 0.551602 O\n0.252279 0.495318 0.658464 O\n0.747721 0.495318 0.658464 O\n0.251141 0.841154 0.490200 O\n0.748859 0.841154 0.490200 O\n0.000000 0.535412 0.577930 O\n0.500000 0.556687 0.568451 O\n0.341749 0.265990 0.644516 O\n0.837260 0.262144 0.656946 O\n0.658251 0.265990 0.644516 O\n0.162740 0.262144 0.656946 O\n0.910189 0.746976 0.332836 O\n0.411283 0.762067 0.317646 O\n0.089811 0.746976 0.332836 O\n0.588717 0.762067 0.317646 O\n0.247687 0.468607 0.405351 O\n0.752313 0.468607 0.405351 O\n0.000000 0.172060 0.518656 O\n0.500000 0.156141 0.524288 O\n0.000000 0.522834 0.316078 O\n0.500000 0.523099 0.320898 O\n0.248532 0.120172 0.469718 O\n0.751468 0.120172 0.469718 O\n0.340405 0.652754 0.086546 O\n0.838645 0.655613 0.084021 O\n0.161355 0.655613 0.084021 O\n0.659595 0.652754 0.086546 O\n0.750281 0.408649 0.122274 O\n0.249719 0.408649 0.122274 O\n0.000000 0.317995 0.165861 O\n0.500000 0.317586 0.169072 O\n0.161225 0.079961 0.261475 O\n0.659572 0.083174 0.265084 O\n0.340428 0.083174 0.265084 O\n0.838775 0.079961 0.261475 O\n0.251439 0.996617 0.000509 F\n0.748561 0.996617 0.000509 F\n0.000000 0.999942 0.008863 F\n","nsites":83,"nelements":6,"elements":["Ca","Nd","Si","P","O","F"],"chemical_system":"Ca-F-Nd-O-P-Si","density":3.3147482024659185,"density_atomic":0.075383551716003,"volume":1101.035943659048,"volume_molar":7.988666788595441,"formula_full":"Ca18 Nd2 Si3 P9 O48 F3","formula_reduced":"Ca18Nd2Si3P9(O16F)3","formula_anonymous":"A2B3C3D9E18F48","energy":-639.81665013,"energy_per_atom":-7.708634338915663,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-605.45465013,"band_gap":4.4125,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002095,"is_theoretical":true,"updated_at":"2021-11-28T01:35:17.327000Z","spacegroup":6}]}