{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=46","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=44","results":[{"id":"mp-1200340","created_at":"2022-09-04T14:42:26.962385Z","structure_string":"Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n","nsites":144,"nelements":6,"elements":["Mo","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-Mo-N-O","density":1.485206425651182,"density_atomic":0.09315990623976186,"volume":1545.729335851767,"volume_molar":6.4643053037226785,"formula_full":"Mo4 H80 C28 N4 Cl4 O24","formula_reduced":"MoH20C7NClO6","formula_anonymous":"ABCD6E7F20","energy":-805.5073640100001,"energy_per_atom":-5.593801138958334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-772.31136401,"band_gap":2.6576,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.3149609,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.554000Z","spacegroup":19},{"id":"mp-556333","created_at":"2022-09-04T14:39:41.372689Z","structure_string":"K4 Zn2 Cu6 P6 O24 F2\n1.0\n14.605459 0.000000 0.000000\n0.000000 4.973390 0.000000\n0.000000 0.101892 8.045347\nK Zn Cu P O F\n4 2 6 6 24 2\ndirect\n0.250000 0.451973 0.362266 K\n0.500000 0.500000 0.000000 K\n0.750000 0.548027 0.637734 K\n0.000000 0.500000 0.000000 K\n0.750000 0.026882 0.953587 Zn\n0.250000 0.973118 0.046413 Zn\n0.636266 0.067234 0.356210 Cu\n0.863734 0.067234 0.356210 Cu\n0.136266 0.932766 0.643790 Cu\n0.363734 0.932766 0.643790 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.066675 0.997520 0.295596 P\n0.750000 0.518679 0.177394 P\n0.933325 0.002480 0.704404 P\n0.250000 0.481321 0.822606 P\n0.566675 0.002480 0.704404 P\n0.433325 0.997520 0.295596 P\n0.337928 0.568987 0.727573 O\n0.662072 0.431013 0.272427 O\n0.528362 0.059389 0.218308 O\n0.750000 0.411858 0.996588 O\n0.860031 0.917549 0.830926 O\n0.579251 0.831536 0.539846 O\n0.250000 0.588142 0.003412 O\n0.471638 0.940611 0.781692 O\n0.923257 0.306184 0.658682 O\n0.250000 0.166420 0.830363 O\n0.360031 0.082451 0.169074 O\n0.162072 0.568987 0.727573 O\n0.420749 0.168464 0.460154 O\n0.576743 0.306184 0.658682 O\n0.028362 0.940611 0.781692 O\n0.423257 0.693816 0.341318 O\n0.920749 0.831536 0.539846 O\n0.639969 0.917549 0.830926 O\n0.971638 0.059389 0.218308 O\n0.750000 0.833580 0.169637 O\n0.079251 0.168464 0.460154 O\n0.837928 0.431013 0.272427 O\n0.076743 0.693816 0.341318 O\n0.139969 0.082451 0.169074 O\n0.750000 0.055194 0.487900 F\n0.250000 0.944806 0.512100 F\n","nsites":44,"nelements":6,"elements":["K","Zn","Cu","P","O","F"],"chemical_system":"Cu-F-K-O-P-Zn","density":3.626548615983391,"density_atomic":0.07529049797423983,"volume":584.4030944655768,"volume_molar":7.998540216934729,"formula_full":"K4 Zn2 Cu6 P6 O24 F2","formula_reduced":"K2ZnCu3P3O12F","formula_anonymous":"ABC2D3E3F12","energy":-283.17834661,"energy_per_atom":-6.435871513863637,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-265.76634661,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0031225,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.500000Z","spacegroup":11},{"id":"mp-1221240","created_at":"2022-09-04T14:42:28.897683Z","structure_string":"Na8 Al4 Ga2 Si6 Br2 O24\n1.0\n6.405157 6.406110 0.000000\n-6.405157 6.406110 0.000000\n0.000000 0.000353 9.056276\nNa Al Ga Si Br O\n8 4 2 6 2 24\ndirect\n0.685499 0.816217 0.315977 Na\n0.685347 0.183411 0.685020 Na\n0.314928 0.184459 0.315158 Na\n0.314783 0.815265 0.683865 Na\n0.816217 0.685499 0.815977 Na\n0.183411 0.685347 0.185020 Na\n0.184459 0.314928 0.815158 Na\n0.815265 0.314783 0.183865 Na\n0.000389 0.000419 0.250002 Al\n0.499581 0.249178 0.999965 Al\n0.000419 0.000389 0.750002 Al\n0.249178 0.499581 0.499965 Al\n0.750845 0.499686 0.500162 Ga\n0.499686 0.750845 0.000162 Ga\n0.752231 0.002211 0.000266 Si\n0.002211 0.752231 0.500266 Si\n0.497552 0.498080 0.250013 Si\n0.002188 0.247789 0.499722 Si\n0.498080 0.497552 0.750013 Si\n0.247789 0.002188 0.999722 Si\n0.499855 0.000137 0.499981 Br\n0.000137 0.499855 0.999981 Br\n0.656579 0.862208 0.065185 O\n0.943288 0.850048 0.359473 O\n0.638523 0.564383 0.343449 O\n0.650293 0.140113 0.941889 O\n0.943100 0.150040 0.640243 O\n0.637356 0.431381 0.654123 O\n0.349617 0.139831 0.058276 O\n0.061140 0.147679 0.360894 O\n0.360330 0.438497 0.352044 O\n0.343388 0.862374 0.934647 O\n0.060940 0.852394 0.639362 O\n0.359120 0.557337 0.650284 O\n0.862208 0.656579 0.565185 O\n0.850048 0.943288 0.859473 O\n0.564383 0.638523 0.843449 O\n0.140113 0.650293 0.441889 O\n0.150040 0.943100 0.140243 O\n0.431381 0.637356 0.154123 O\n0.139831 0.349617 0.558276 O\n0.147679 0.061140 0.860894 O\n0.438497 0.360330 0.852044 O\n0.862374 0.343388 0.434647 O\n0.852394 0.060940 0.139362 O\n0.557337 0.359120 0.150284 O\n","nsites":46,"nelements":6,"elements":["Na","Al","Ga","Si","Br","O"],"chemical_system":"Al-Br-Ga-Na-O-Si","density":2.5551609036261937,"density_atomic":0.06189477880683696,"volume":743.1967750229489,"volume_molar":9.729642590361415,"formula_full":"Na8 Al4 Ga2 Si6 Br2 O24","formula_reduced":"Na4Al2GaSi3BrO12","formula_anonymous":"ABC2D3E4F12","energy":-320.94390343,"energy_per_atom":-6.977041378913043,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-303.38790343,"band_gap":4.4147,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":8.2e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.733000Z","spacegroup":9},{"id":"mp-1199595","created_at":"2022-09-04T14:40:55.204954Z","structure_string":"Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n","nsites":49,"nelements":6,"elements":["Mn","Sn","H","C","Se","N"],"chemical_system":"C-H-Mn-N-Se-Sn","density":2.8103157444424074,"density_atomic":0.0565033751594813,"volume":867.2048326617136,"volume_molar":10.65801953069609,"formula_full":"Mn1 Sn4 H24 C8 Se10 N2","formula_reduced":"MnSn4H24C8(Se5N)2","formula_anonymous":"AB2C4D8E10F24","energy":-247.96217121000004,"energy_per_atom":-5.06045247367347,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.52017121,"band_gap":0.9195,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.9133892,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.834000Z","spacegroup":82},{"id":"mp-720204","created_at":"2022-09-04T14:42:27.749625Z","structure_string":"Na2 Ca8 Ti8 Nb2 Si10 O50\n1.0\n5.514480 0.000000 0.000000\n-1.458269 5.335553 0.000000\n-0.882093 -1.208332 32.826076\nNa Ca Ti Nb Si O\n2 8 8 2 10 50\ndirect\n0.673221 0.332884 0.253900 Na\n0.270896 0.932554 0.454643 Na\n0.072646 0.727616 0.048747 Ca\n0.870292 0.526783 0.649835 Ca\n0.529603 0.873121 0.146766 Ca\n0.472334 0.127739 0.849893 Ca\n0.132148 0.470672 0.346241 Ca\n0.730540 0.070017 0.548822 Ca\n0.328585 0.672629 0.749570 Ca\n0.929218 0.273918 0.949093 Ca\n0.503181 0.500824 0.998249 Ti\n0.301443 0.302325 0.097323 Ti\n0.896119 0.893479 0.300939 Ti\n0.492366 0.490590 0.503382 Ti\n0.295423 0.293778 0.601441 Ti\n0.097254 0.099070 0.700303 Ti\n0.901603 0.899203 0.799545 Ti\n0.700299 0.702832 0.898924 Ti\n0.103268 0.109671 0.200348 Nb\n0.696634 0.703819 0.402773 Nb\n0.880312 0.520958 0.147045 Si\n0.481201 0.117875 0.348706 Si\n0.080431 0.716263 0.551643 Si\n0.720811 0.080866 0.048558 Si\n0.679300 0.318657 0.750493 Si\n0.323140 0.688046 0.250709 Si\n0.280718 0.920111 0.949523 Si\n0.920043 0.284710 0.452486 Si\n0.517235 0.877653 0.650780 Si\n0.119319 0.479923 0.849852 Si\n0.713976 0.838269 0.017874 O\n0.140868 0.569084 0.121077 O\n0.308534 0.449546 0.218299 O\n0.331051 0.467715 0.048583 O\n0.641303 0.516382 0.115802 O\n0.837250 0.259460 0.172193 O\n0.748347 0.163422 0.325019 O\n0.903942 0.044493 0.420354 O\n0.929392 0.065825 0.249229 O\n0.766846 0.337533 0.021880 O\n0.241784 0.113292 0.317543 O\n0.961374 0.088449 0.080055 O\n0.434901 0.855971 0.374192 O\n0.279686 0.137337 0.147975 O\n0.345011 0.759064 0.527285 O\n0.462349 0.035131 0.075077 O\n0.508769 0.633624 0.620295 O\n0.526413 0.664310 0.451540 O\n0.362938 0.934565 0.221552 O\n0.837874 0.708430 0.520784 O\n0.562595 0.699008 0.281720 O\n0.032191 0.459297 0.578779 O\n0.877429 0.731481 0.349685 O\n0.886194 0.760999 0.178297 O\n0.937107 0.363723 0.723840 O\n0.069173 0.642941 0.277586 O\n0.111836 0.236860 0.819135 O\n0.128462 0.265418 0.651246 O\n0.958540 0.531762 0.423551 O\n0.436591 0.309650 0.719531 O\n0.161035 0.296791 0.483264 O\n0.634552 0.062192 0.777364 O\n0.465151 0.324413 0.551758 O\n0.484300 0.358553 0.380016 O\n0.538338 0.965888 0.922779 O\n0.667485 0.241538 0.479835 O\n0.731113 0.867295 0.850105 O\n0.562147 0.135369 0.624466 O\n0.038528 0.911994 0.918501 O\n0.759285 0.885645 0.682031 O\n0.235592 0.663337 0.976235 O\n0.066620 0.930042 0.750573 O\n0.085087 0.958794 0.582759 O\n0.259738 0.832984 0.677720 O\n0.164883 0.736389 0.823061 O\n0.360742 0.487755 0.881096 O\n0.667812 0.531404 0.949414 O\n0.686234 0.561125 0.781401 O\n0.861572 0.435039 0.876604 O\n0.287475 0.161823 0.980506 O\n","nsites":80,"nelements":6,"elements":["Na","Ca","Ti","Nb","Si","O"],"chemical_system":"Ca-Na-Nb-O-Si-Ti","density":3.4663694062874235,"density_atomic":0.08282987617386153,"volume":965.8350790248488,"volume_molar":7.270493496041705,"formula_full":"Na2 Ca8 Ti8 Nb2 Si10 O50","formula_reduced":"NaCa4Ti4Nb(SiO5)5","formula_anonymous":"ABC4D4E5F25","energy":-674.39744509,"energy_per_atom":-8.429968063625001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-640.0474450900001,"band_gap":2.9214,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0459709,"is_theoretical":true,"updated_at":"2021-11-28T01:35:50.340000Z","spacegroup":1},{"id":"mp-600224","created_at":"2022-09-04T14:39:41.510355Z","structure_string":"Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 H\n0.283452 0.664060 0.393178 H\n0.341549 0.716225 0.611636 H\n0.676471 0.152967 0.258668 H\n0.307884 0.209451 0.831561 H\n0.168439 0.692116 0.790549 H\n0.152967 0.258668 0.676471 H\n0.716225 0.611636 0.341549 H\n0.307813 0.831141 0.208677 H\n0.153613 0.785723 0.154246 H\n0.759412 0.368916 0.375678 H\n0.283775 0.388364 0.658451 H\n0.716548 0.335940 0.606822 H\n0.692116 0.790549 0.168439 H\n0.606822 0.716548 0.335940 H\n0.332877 0.710585 0.332350 C\n0.289415 0.667650 0.667123 C\n0.273741 0.796963 0.797961 C\n0.667123 0.289415 0.667650 C\n0.797961 0.273741 0.796963 C\n0.203037 0.202039 0.726259 C\n0.726259 0.203037 0.202039 C\n0.667650 0.667123 0.289415 C\n0.202039 0.726259 0.203037 C\n0.710585 0.332350 0.332877 C\n0.796963 0.797961 0.273741 C\n0.332350 0.332877 0.710585 C\n0.737694 0.737604 0.217569 N\n0.262306 0.262396 0.782431 N\n0.217569 0.737694 0.737604 N\n0.782431 0.262306 0.262396 N\n0.262396 0.782431 0.262306 N\n0.737604 0.217569 0.737694 N\n0.911652 0.657141 0.497672 O\n0.637794 0.048692 0.637644 O\n0.349381 0.153031 0.995481 O\n0.304847 0.305063 0.154162 O\n0.845838 0.695153 0.694937 O\n0.497672 0.911652 0.657141 O\n0.502328 0.088348 0.342859 O\n0.856971 0.856995 0.016968 O\n0.506516 0.212876 0.506438 O\n0.918388 0.551669 0.220787 O\n0.493562 0.493484 0.787124 O\n0.995246 0.153172 0.349244 O\n0.867798 0.515668 0.867909 O\n0.958813 0.289834 0.959266 O\n0.349244 0.995246 0.153172 O\n0.551669 0.220787 0.918388 O\n0.637644 0.637794 0.048692 O\n0.154162 0.304847 0.305063 O\n0.220787 0.918388 0.551669 O\n0.694937 0.845838 0.695153 O\n0.212876 0.506438 0.506516 O\n0.846828 0.650756 0.004754 O\n0.448331 0.779213 0.081612 O\n0.497550 0.657190 0.911708 O\n0.302089 0.302097 0.458144 O\n0.362206 0.951308 0.362356 O\n0.650756 0.004754 0.846828 O\n0.143029 0.143005 0.983032 O\n0.289834 0.959266 0.958813 O\n0.041187 0.710166 0.040734 O\n0.132091 0.132202 0.484332 O\n0.088348 0.342859 0.502328 O\n0.305063 0.154162 0.304847 O\n0.959266 0.958813 0.289834 O\n0.541856 0.697911 0.697903 O\n0.856995 0.016968 0.856971 O\n0.153031 0.995481 0.349381 O\n0.650619 0.846969 0.004519 O\n0.778979 0.448690 0.081915 O\n0.040734 0.041187 0.710166 O\n0.657141 0.497672 0.911652 O\n0.779213 0.081612 0.448331 O\n0.493484 0.787124 0.493562 O\n0.846969 0.004519 0.650619 O\n0.342810 0.088292 0.502450 O\n0.081612 0.448331 0.779213 O\n0.502450 0.342810 0.088292 O\n0.787124 0.493562 0.493484 O\n0.657190 0.911708 0.497550 O\n0.004519 0.650619 0.846969 O\n0.458144 0.302089 0.302097 O\n0.448690 0.081915 0.778979 O\n0.697903 0.541856 0.697911 O\n0.710166 0.040734 0.041187 O\n0.506438 0.506516 0.212876 O\n0.132202 0.484332 0.132091 O\n0.362356 0.362206 0.951308 O\n0.081915 0.778979 0.448690 O\n0.983032 0.143029 0.143005 O\n0.342859 0.502328 0.088348 O\n0.918085 0.221021 0.551310 O\n0.695153 0.694937 0.845838 O\n0.826041 0.826041 0.826041 O\n0.951308 0.362356 0.362206 O\n0.995481 0.349381 0.153031 O\n0.697911 0.697903 0.541856 O\n0.221021 0.551310 0.918085 O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n","nsites":172,"nelements":6,"elements":["Mo","P","H","C","N","O"],"chemical_system":"C-H-Mo-N-O-P","density":3.1343154683689796,"density_atomic":0.08279882796025435,"volume":2077.324090656991,"volume_molar":7.273219812834535,"formula_full":"Mo24 P2 H48 C12 N6 O80","formula_reduced":"Mo12PH24C6N3O40","formula_anonymous":"AB3C6D12E24F40","energy":-1225.2450075099998,"energy_per_atom":-7.123517485523255,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1091.27100751,"band_gap":2.3325,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0035579,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.862000Z","spacegroup":148},{"id":"mp-1173142","created_at":"2022-09-04T14:42:41.794435Z","structure_string":"Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n","nsites":26,"nelements":6,"elements":["Sr","Yb","Al","Si","N","O"],"chemical_system":"Al-N-O-Si-Sr-Yb","density":4.822391558851635,"density_atomic":0.07984634282467283,"volume":325.62543355418273,"volume_molar":7.5421622919204445,"formula_full":"Sr2 Yb2 Al4 Si4 N10 O4","formula_reduced":"SrYbAl2Si2N5O2","formula_anonymous":"ABC2D2E2F5","energy":-194.98708259,"energy_per_atom":-7.499503176538462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.62908259,"band_gap":0.2273999999999993,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9997036,"is_theoretical":true,"updated_at":"2021-11-28T01:35:57.267000Z","spacegroup":1},{"id":"mp-558736","created_at":"2022-09-04T14:40:55.133558Z","structure_string":"H12 C4 S4 N4 Cl8 O8\n1.0\n6.406558 0.000000 0.000000\n0.000000 9.701307 0.000000\n0.000000 0.000000 10.018456\nH C S N Cl O\n12 4 4 4 8 8\ndirect\n0.885272 0.843824 0.560556 H\n0.269136 0.750000 0.075917 H\n0.114728 0.156176 0.439444 H\n0.885272 0.656176 0.560556 H\n0.230864 0.250000 0.575917 H\n0.730864 0.250000 0.924083 H\n0.614728 0.343824 0.060556 H\n0.614728 0.156176 0.060556 H\n0.114728 0.343824 0.439444 H\n0.769136 0.750000 0.424083 H\n0.385272 0.656176 0.939444 H\n0.385272 0.843824 0.939444 H\n0.606931 0.250000 0.999812 C\n0.393069 0.750000 0.000188 C\n0.106931 0.250000 0.500188 C\n0.893069 0.750000 0.499812 C\n0.630459 0.750000 0.091810 S\n0.869541 0.250000 0.591810 S\n0.130459 0.750000 0.408190 S\n0.369541 0.250000 0.908190 S\n0.841491 0.750000 0.975014 N\n0.658509 0.250000 0.475014 N\n0.158509 0.250000 0.024986 N\n0.341491 0.750000 0.524986 N\n0.667219 0.397555 0.374520 Cl\n0.167219 0.102445 0.125480 Cl\n0.167219 0.397555 0.125480 Cl\n0.332781 0.602445 0.625480 Cl\n0.832781 0.897555 0.874520 Cl\n0.667219 0.102445 0.374520 Cl\n0.832781 0.602445 0.874520 Cl\n0.332781 0.897555 0.625480 Cl\n0.843293 0.378958 0.661266 O\n0.656707 0.878958 0.161266 O\n0.156707 0.878958 0.338734 O\n0.343293 0.121042 0.838734 O\n0.843293 0.121042 0.661266 O\n0.343293 0.378958 0.838734 O\n0.656707 0.621042 0.161266 O\n0.156707 0.621042 0.338734 O\n","nsites":40,"nelements":6,"elements":["H","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-N-O-S","density":1.7495498153626776,"density_atomic":0.06423980082793877,"volume":622.6669367661465,"volume_molar":9.374469849509383,"formula_full":"H12 C4 S4 N4 Cl8 O8","formula_reduced":"H3CSN(ClO)2","formula_anonymous":"ABCD2E2F3","energy":-201.79276505,"energy_per_atom":-5.04481912625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-191.38476505,"band_gap":2.5709,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005567,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.797000Z","spacegroup":62},{"id":"mp-733848","created_at":"2022-09-04T14:42:42.639123Z","structure_string":"Cd4 Re8 H32 C8 N16 O40\n1.0\n10.518981 0.000000 0.000000\n0.000000 8.302769 0.000000\n0.000000 1.277959 15.744406\nCd Re H C N O\n4 8 32 8 16 40\ndirect\n0.571025 0.877894 0.252225 Cd\n0.071025 0.622106 0.747775 Cd\n0.428975 0.122106 0.747775 Cd\n0.928975 0.377894 0.252225 Cd\n0.904637 0.968664 0.150397 Re\n0.404637 0.531336 0.849603 Re\n0.095363 0.031336 0.849603 Re\n0.595363 0.468664 0.150397 Re\n0.685119 0.187388 0.414245 Re\n0.185119 0.312612 0.585755 Re\n0.314881 0.812612 0.585755 Re\n0.814881 0.687388 0.414245 Re\n0.346334 0.486767 0.406783 H\n0.846334 0.013233 0.593217 H\n0.653666 0.513233 0.593217 H\n0.153666 0.986767 0.406783 H\n0.484134 0.590834 0.375018 H\n0.984134 0.909166 0.624982 H\n0.515866 0.409166 0.624982 H\n0.015866 0.090834 0.375018 H\n0.149338 0.572608 0.354635 H\n0.649338 0.927392 0.645365 H\n0.850662 0.427392 0.645365 H\n0.350662 0.072608 0.354635 H\n0.139063 0.746809 0.283949 H\n0.639063 0.753191 0.716051 H\n0.860937 0.253191 0.716051 H\n0.360937 0.246809 0.283949 H\n0.344499 0.172531 0.984522 H\n0.844499 0.327469 0.015478 H\n0.655501 0.827469 0.015478 H\n0.155501 0.672531 0.984522 H\n0.495677 0.238864 0.010391 H\n0.995677 0.261136 0.989609 H\n0.504323 0.761136 0.989609 H\n0.004323 0.738864 0.010391 H\n0.244799 0.973610 0.069689 H\n0.744799 0.526390 0.930311 H\n0.755201 0.026390 0.930311 H\n0.255201 0.473610 0.069689 H\n0.316476 0.886754 0.161967 H\n0.816476 0.613246 0.838033 H\n0.683524 0.113246 0.838033 H\n0.183524 0.386754 0.161967 H\n0.318580 0.686337 0.323096 C\n0.818580 0.813663 0.676904 C\n0.681420 0.313663 0.676904 C\n0.181420 0.186337 0.323096 C\n0.423202 0.061367 0.094429 C\n0.923202 0.438633 0.905571 C\n0.576798 0.938633 0.905571 C\n0.076798 0.561367 0.094429 C\n0.388717 0.576229 0.369036 N\n0.888717 0.923771 0.630964 N\n0.611283 0.423771 0.630964 N\n0.111283 0.076229 0.369036 N\n0.191294 0.671118 0.324100 N\n0.691294 0.828882 0.675900 N\n0.808706 0.328882 0.675900 N\n0.308706 0.171118 0.324100 N\n0.418448 0.169857 0.025839 N\n0.918448 0.330143 0.974161 N\n0.581552 0.830143 0.974161 N\n0.081552 0.669857 0.025839 N\n0.322564 0.961740 0.107539 N\n0.822564 0.538260 0.892461 N\n0.677436 0.038260 0.892461 N\n0.177436 0.461740 0.107539 N\n0.790517 0.891947 0.224599 O\n0.290517 0.608053 0.775401 O\n0.209483 0.108053 0.775401 O\n0.709483 0.391947 0.224599 O\n0.909371 0.181516 0.150621 O\n0.409371 0.318484 0.849379 O\n0.090629 0.818484 0.849379 O\n0.590629 0.681516 0.150621 O\n0.865336 0.918024 0.047835 O\n0.365336 0.581976 0.952165 O\n0.134664 0.081976 0.952165 O\n0.634664 0.418024 0.047835 O\n0.053461 0.892755 0.180357 O\n0.553461 0.607245 0.819643 O\n0.946539 0.107245 0.819643 O\n0.446539 0.392755 0.180357 O\n0.588905 0.069682 0.350957 O\n0.088905 0.430318 0.649043 O\n0.411095 0.930318 0.649043 O\n0.911095 0.569682 0.350957 O\n0.838922 0.216153 0.370400 O\n0.338922 0.283847 0.629600 O\n0.161078 0.783847 0.629600 O\n0.661078 0.716153 0.370400 O\n0.695891 0.090532 0.516590 O\n0.195891 0.409468 0.483410 O\n0.304109 0.909468 0.483410 O\n0.804109 0.590532 0.516590 O\n0.613023 0.373693 0.422369 O\n0.113023 0.126307 0.577631 O\n0.386977 0.626307 0.577631 O\n0.886977 0.873693 0.422369 O\n0.368571 0.806280 0.277903 O\n0.868571 0.693720 0.722097 O\n0.631429 0.193720 0.722097 O\n0.131429 0.306280 0.277903 O\n0.520844 0.057182 0.142702 O\n0.020844 0.442818 0.857298 O\n0.479156 0.942818 0.857298 O\n0.979156 0.557182 0.142702 O\n","nsites":108,"nelements":6,"elements":["Cd","Re","H","C","N","O"],"chemical_system":"C-Cd-H-N-O-Re","density":3.5403737147635774,"density_atomic":0.07854179986320048,"volume":1375.063981066236,"volume_molar":7.667434118506341,"formula_full":"Cd4 Re8 H32 C8 N16 O40","formula_reduced":"CdRe2H8C2(N2O5)2","formula_anonymous":"AB2C2D4E8F10","energy":-754.1765948999999,"energy_per_atom":-6.983116619444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-720.9205949,"band_gap":2.5378,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0157301,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.885000Z","spacegroup":14},{"id":"mp-1176367","created_at":"2022-09-04T14:39:41.761557Z","structure_string":"Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.739756 0.000000 0.000000\n-0.109202 8.807782 0.000000\n-0.038372 -0.209785 10.201560\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.245235 0.917002 0.878391 Na\n0.245117 0.915244 0.378700 Na\n0.997809 0.745815 0.123198 Na\n0.501679 0.745273 0.121889 Na\n0.501799 0.251252 0.875492 Na\n0.501977 0.253341 0.375391 Na\n0.031190 0.725656 0.613547 Li\n0.466909 0.726837 0.613405 Li\n0.972546 0.271837 0.889176 Li\n0.976861 0.272745 0.386561 Li\n0.770664 0.085369 0.628968 Li\n0.767901 0.096043 0.125985 Li\n0.748911 0.639796 0.880474 Mn\n0.749506 0.640260 0.394959 Mn\n0.242666 0.350772 0.615166 Mn\n0.243469 0.359207 0.109841 Mn\n0.243240 0.587450 0.848218 P\n0.243993 0.583333 0.360925 P\n0.752654 0.408037 0.648002 P\n0.751919 0.406431 0.145157 P\n0.760460 0.956456 0.864511 C\n0.760869 0.955520 0.365997 C\n0.249708 0.046561 0.631326 C\n0.247526 0.060851 0.134095 C\n0.251034 0.898430 0.638102 O\n0.253430 0.914622 0.145370 O\n0.754918 0.921012 0.988099 O\n0.754646 0.920571 0.488461 O\n0.747013 0.851544 0.773114 O\n0.749615 0.847027 0.275750 O\n0.064537 0.683317 0.894628 O\n0.433174 0.672991 0.895976 O\n0.065947 0.680765 0.409323 O\n0.433073 0.670155 0.412219 O\n0.244109 0.579885 0.693799 O\n0.753408 0.575495 0.598927 O\n0.246398 0.575762 0.207919 O\n0.748203 0.566744 0.085293 O\n0.232160 0.422149 0.899449 O\n0.774800 0.417203 0.800480 O\n0.231746 0.418794 0.411342 O\n0.774911 0.424644 0.297651 O\n0.559931 0.319233 0.610960 O\n0.924108 0.311650 0.589293 O\n0.561517 0.311838 0.112882 O\n0.924890 0.308604 0.089956 O\n0.245175 0.130980 0.737362 O\n0.238932 0.148762 0.237886 O\n0.251600 0.112627 0.518967 O\n0.249479 0.121234 0.018948 O\n0.778941 0.097553 0.829888 O\n0.777697 0.095323 0.328586 O\n","nsites":52,"nelements":6,"elements":["Na","Li","Mn","P","C","O"],"chemical_system":"C-Li-Mn-Na-O-P","density":2.794832858473336,"density_atomic":0.08586694752441908,"volume":605.588081318625,"volume_molar":7.01333974669055,"formula_full":"Na6 Li6 Mn4 P4 C4 O28","formula_reduced":"Na3Li3Mn2P2(CO7)2","formula_anonymous":"A2B2C2D3E3F14","energy":-377.23813429,"energy_per_atom":-7.254579505576923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-351.33013429,"band_gap":3.4426,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.731000Z","spacegroup":1},{"id":"mp-727111","created_at":"2022-09-04T14:42:43.138952Z","structure_string":"Mn2 H32 C8 N2 O4 F8\n1.0\n2.805888 8.131759 0.000000\n-2.805888 8.131759 0.000000\n0.000000 1.487676 10.768802\nMn H C N O F\n2 32 8 2 4 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.256821 0.210487 0.274979 H\n0.789513 0.743179 0.225021 H\n0.743179 0.789513 0.725021 H\n0.210487 0.256821 0.774979 H\n0.411760 0.016814 0.387767 H\n0.983186 0.588240 0.112233 H\n0.588240 0.983186 0.612233 H\n0.016814 0.411760 0.887767 H\n0.790481 0.395284 0.094829 H\n0.604716 0.209519 0.405171 H\n0.209519 0.604716 0.905171 H\n0.395284 0.790481 0.594829 H\n0.001551 0.196870 0.219735 H\n0.803130 0.998449 0.280265 H\n0.998449 0.803130 0.780265 H\n0.196870 0.001551 0.719735 H\n0.960602 0.079068 0.122288 H\n0.920932 0.039398 0.377712 H\n0.039398 0.920932 0.877712 H\n0.079068 0.960602 0.622288 H\n0.470529 0.707197 0.257984 H\n0.292803 0.529471 0.242016 H\n0.529471 0.292803 0.742016 H\n0.707197 0.470529 0.757984 H\n0.397442 0.614204 0.386577 H\n0.385796 0.602558 0.113423 H\n0.602558 0.385796 0.613423 H\n0.614204 0.397442 0.886577 H\n0.695757 0.481547 0.375846 H\n0.518453 0.304243 0.124154 H\n0.304243 0.518453 0.624154 H\n0.481547 0.695757 0.875846 H\n0.867383 0.247096 0.164876 C\n0.752904 0.132617 0.335124 C\n0.132617 0.752904 0.835124 C\n0.247096 0.867383 0.664876 C\n0.546885 0.553074 0.323579 C\n0.446926 0.453115 0.176421 C\n0.453115 0.446926 0.676421 C\n0.553074 0.546885 0.823579 C\n0.654156 0.345844 0.250000 N\n0.345844 0.654156 0.750000 N\n0.238786 0.182449 0.364553 O\n0.817551 0.761214 0.135447 O\n0.761214 0.817551 0.635447 O\n0.182449 0.238786 0.864553 O\n0.149526 0.574450 0.439480 F\n0.425550 0.850474 0.060520 F\n0.850474 0.425550 0.560520 F\n0.574449 0.149526 0.939480 F\n0.740126 0.740968 0.380815 F\n0.259032 0.259874 0.119185 F\n0.259874 0.259032 0.619185 F\n0.740968 0.740126 0.880815 F\n","nsites":56,"nelements":6,"elements":["Mn","H","C","N","O","F"],"chemical_system":"C-F-H-Mn-N-O","density":1.6294336851060947,"density_atomic":0.11395563583977952,"volume":491.41931057043496,"volume_molar":5.284636179352349,"formula_full":"Mn2 H32 C8 N2 O4 F8","formula_reduced":"MnH16C4N(OF2)2","formula_anonymous":"ABC2D4E4F16","energy":-303.67003781,"energy_per_atom":-5.422679246607143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-293.16803781,"band_gap":1.9584,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9966385,"is_theoretical":false,"updated_at":"2021-11-28T01:35:58.776000Z","spacegroup":15},{"id":"mp-1200006","created_at":"2022-09-04T14:42:46.383070Z","structure_string":"Ag16 H128 C48 S32 N16 O48\n1.0\n9.264681 0.000000 0.000000\n-0.000000 17.220560 0.000000\n0.000000 0.000000 21.866226\nAg H C S N O\n16 128 48 32 16 48\ndirect\n0.587237 0.759015 0.470613 Ag\n0.087237 0.740985 0.529387 Ag\n0.412763 0.259015 0.029387 Ag\n0.912763 0.240985 0.970613 Ag\n0.412763 0.240985 0.529387 Ag\n0.912763 0.259015 0.470613 Ag\n0.587237 0.740985 0.970613 Ag\n0.087237 0.759015 0.029387 Ag\n0.466626 0.759149 0.670307 Ag\n0.966626 0.740851 0.329693 Ag\n0.533374 0.259149 0.829693 Ag\n0.033374 0.240851 0.170307 Ag\n0.533374 0.240851 0.329693 Ag\n0.033374 0.259149 0.670307 Ag\n0.466626 0.740851 0.170307 Ag\n0.966626 0.759149 0.829693 Ag\n0.437623 0.581406 0.748346 H\n0.937623 0.918594 0.251654 H\n0.562377 0.081406 0.751654 H\n0.062377 0.418594 0.248346 H\n0.562377 0.418594 0.251654 H\n0.062377 0.081406 0.748346 H\n0.437623 0.918594 0.248346 H\n0.937623 0.581406 0.751654 H\n0.565478 0.556696 0.689463 H\n0.065478 0.943304 0.310537 H\n0.434522 0.056696 0.810537 H\n0.934522 0.443304 0.189463 H\n0.434522 0.443304 0.310537 H\n0.934522 0.056696 0.689463 H\n0.565478 0.943304 0.189463 H\n0.065478 0.556696 0.810537 H\n0.608547 0.538143 0.767414 H\n0.108547 0.961857 0.232586 H\n0.391453 0.038143 0.732586 H\n0.891453 0.461857 0.267414 H\n0.391453 0.461857 0.232586 H\n0.891453 0.038143 0.767414 H\n0.608547 0.961857 0.267414 H\n0.108547 0.538143 0.732586 H\n0.568538 0.770372 0.809687 H\n0.068538 0.729628 0.190313 H\n0.431462 0.270372 0.690313 H\n0.931462 0.229628 0.309687 H\n0.431462 0.229628 0.190313 H\n0.931462 0.270372 0.809687 H\n0.568538 0.729628 0.309687 H\n0.068538 0.770372 0.690313 H\n0.486683 0.679061 0.827404 H\n0.986683 0.820939 0.172596 H\n0.513317 0.179061 0.672596 H\n0.013317 0.320939 0.327404 H\n0.513317 0.320939 0.172596 H\n0.013317 0.179061 0.827404 H\n0.486683 0.820939 0.327404 H\n0.986683 0.679061 0.672596 H\n0.625865 0.955028 0.540734 H\n0.125865 0.544972 0.459266 H\n0.374135 0.455028 0.959266 H\n0.874135 0.044972 0.040734 H\n0.374135 0.044972 0.459266 H\n0.874135 0.455028 0.540734 H\n0.625865 0.544972 0.040734 H\n0.125865 0.955028 0.959266 H\n0.441658 0.930685 0.557622 H\n0.941658 0.569315 0.442378 H\n0.558342 0.430685 0.942378 H\n0.058342 0.069315 0.057622 H\n0.558342 0.069315 0.442378 H\n0.058342 0.430685 0.557622 H\n0.441658 0.569315 0.057622 H\n0.941658 0.930685 0.942378 H\n0.564608 0.953265 0.619030 H\n0.064608 0.546735 0.380970 H\n0.435392 0.453265 0.880970 H\n0.935392 0.046735 0.119030 H\n0.435392 0.046735 0.380970 H\n0.935392 0.453265 0.619030 H\n0.564608 0.546735 0.119030 H\n0.064608 0.953265 0.880970 H\n0.560190 0.584338 0.385008 H\n0.060190 0.915662 0.614992 H\n0.439810 0.084338 0.114992 H\n0.939810 0.415662 0.885008 H\n0.439810 0.415662 0.614992 H\n0.939810 0.084338 0.385008 H\n0.560190 0.915662 0.885008 H\n0.060190 0.584338 0.114992 H\n0.590430 0.553212 0.461591 H\n0.090430 0.946788 0.538409 H\n0.409570 0.053212 0.038409 H\n0.909570 0.446788 0.961591 H\n0.409570 0.446788 0.538409 H\n0.909570 0.053212 0.461591 H\n0.590430 0.946788 0.961591 H\n0.090430 0.553212 0.038409 H\n0.437581 0.515878 0.420684 H\n0.937581 0.984122 0.579316 H\n0.562419 0.015878 0.079316 H\n0.062419 0.484122 0.920684 H\n0.562419 0.484122 0.579316 H\n0.062419 0.015878 0.420684 H\n0.437581 0.984122 0.920684 H\n0.937581 0.515878 0.079316 H\n0.292450 0.627817 0.361590 H\n0.792450 0.872183 0.638410 H\n0.707550 0.127817 0.138410 H\n0.207550 0.372183 0.861590 H\n0.707550 0.372183 0.638410 H\n0.207550 0.127817 0.361590 H\n0.292450 0.872183 0.861590 H\n0.792450 0.627817 0.138410 H\n0.309206 0.727851 0.380068 H\n0.809206 0.772149 0.619932 H\n0.690794 0.227851 0.119932 H\n0.190794 0.272149 0.880068 H\n0.690794 0.272149 0.619932 H\n0.190794 0.227851 0.380068 H\n0.309206 0.772149 0.880068 H\n0.809206 0.727851 0.119932 H\n0.624939 0.932603 0.388063 H\n0.124939 0.567397 0.611937 H\n0.375061 0.432603 0.111937 H\n0.875061 0.067397 0.888063 H\n0.375061 0.067397 0.611937 H\n0.875061 0.432603 0.388063 H\n0.624939 0.567397 0.888063 H\n0.124939 0.932603 0.111937 H\n0.804614 0.920359 0.417716 H\n0.304614 0.579641 0.582284 H\n0.195386 0.420359 0.082284 H\n0.695386 0.079641 0.917716 H\n0.195386 0.079641 0.582284 H\n0.695386 0.420359 0.417716 H\n0.804614 0.579641 0.917716 H\n0.304614 0.920359 0.082284 H\n0.778872 0.934286 0.337437 H\n0.278872 0.565714 0.662563 H\n0.221128 0.434286 0.162563 H\n0.721128 0.065714 0.837437 H\n0.221128 0.065714 0.662563 H\n0.721128 0.434286 0.337437 H\n0.778872 0.565714 0.837437 H\n0.278872 0.934286 0.162563 H\n0.586696 0.707562 0.812674 C\n0.086696 0.792438 0.187326 C\n0.413304 0.207562 0.687326 C\n0.913304 0.292438 0.312674 C\n0.413304 0.292438 0.187326 C\n0.913304 0.207562 0.812674 C\n0.586696 0.792438 0.312674 C\n0.086696 0.707562 0.687326 C\n0.283008 0.670545 0.398601 C\n0.783008 0.829455 0.601399 C\n0.716992 0.170545 0.101399 C\n0.216992 0.329455 0.898601 C\n0.716992 0.329455 0.601399 C\n0.216992 0.170545 0.398601 C\n0.283008 0.829455 0.898601 C\n0.783008 0.670545 0.101399 C\n0.552253 0.577774 0.736422 C\n0.052253 0.922226 0.263578 C\n0.447747 0.077774 0.763578 C\n0.947747 0.422226 0.236422 C\n0.447747 0.422226 0.263578 C\n0.947747 0.077774 0.736422 C\n0.552253 0.922226 0.236422 C\n0.052253 0.577774 0.763578 C\n0.553365 0.927041 0.573671 C\n0.053365 0.572959 0.426329 C\n0.446635 0.427041 0.926329 C\n0.946635 0.072959 0.073671 C\n0.446635 0.072959 0.426329 C\n0.946635 0.427041 0.573671 C\n0.553365 0.572959 0.073671 C\n0.053365 0.927041 0.926329 C\n0.507128 0.566737 0.427583 C\n0.007128 0.933263 0.572417 C\n0.492872 0.066737 0.072417 C\n0.992872 0.433263 0.927583 C\n0.492872 0.433263 0.572417 C\n0.992872 0.066737 0.427583 C\n0.507128 0.933263 0.927583 C\n0.007128 0.566737 0.072417 C\n0.732637 0.909024 0.378969 C\n0.232637 0.590976 0.621031 C\n0.267363 0.409024 0.121031 C\n0.767363 0.090976 0.878969 C\n0.267363 0.090976 0.621031 C\n0.767363 0.409024 0.378969 C\n0.732637 0.590976 0.878969 C\n0.232637 0.909024 0.121031 C\n0.635420 0.673138 0.737018 S\n0.135420 0.826862 0.262982 S\n0.364580 0.173138 0.762982 S\n0.864580 0.326862 0.237018 S\n0.364580 0.326862 0.262982 S\n0.864580 0.173138 0.737018 S\n0.635420 0.826862 0.237018 S\n0.135420 0.673138 0.762982 S\n0.595054 0.824773 0.578353 S\n0.095054 0.675227 0.421647 S\n0.404946 0.324773 0.921647 S\n0.904946 0.175227 0.078353 S\n0.404946 0.175227 0.421647 S\n0.904946 0.324773 0.578353 S\n0.595054 0.675227 0.078353 S\n0.095054 0.824773 0.921647 S\n0.405307 0.646068 0.460931 S\n0.905307 0.853932 0.539069 S\n0.594693 0.146068 0.039069 S\n0.094693 0.353932 0.960931 S\n0.594693 0.353932 0.539069 S\n0.094693 0.146068 0.460931 S\n0.405307 0.853932 0.960931 S\n0.905307 0.646068 0.039069 S\n0.720950 0.804474 0.373074 S\n0.220950 0.695526 0.626926 S\n0.279050 0.304474 0.126926 S\n0.779050 0.195526 0.873074 S\n0.279050 0.195526 0.626926 S\n0.779050 0.304474 0.373074 S\n0.720950 0.695526 0.873074 S\n0.220950 0.804474 0.126926 S\n0.273550 0.883541 0.730769 N\n0.773550 0.616459 0.269231 N\n0.726450 0.383541 0.769231 N\n0.226450 0.116459 0.230769 N\n0.726450 0.116459 0.269231 N\n0.226450 0.383541 0.730769 N\n0.273550 0.616459 0.230769 N\n0.773550 0.883541 0.769231 N\n0.766359 0.636011 0.560880 N\n0.266359 0.863989 0.439120 N\n0.233641 0.136011 0.939120 N\n0.733641 0.363989 0.060880 N\n0.233641 0.363989 0.439120 N\n0.733641 0.136011 0.560880 N\n0.766359 0.863989 0.060880 N\n0.266359 0.636011 0.939120 N\n0.341586 0.823920 0.752382 O\n0.841586 0.676080 0.247618 O\n0.658414 0.323920 0.747618 O\n0.158414 0.176080 0.252382 O\n0.658414 0.176080 0.247618 O\n0.158414 0.323920 0.752382 O\n0.341586 0.676080 0.252382 O\n0.841586 0.823920 0.747618 O\n0.279540 0.897180 0.673927 O\n0.779540 0.602820 0.326073 O\n0.720460 0.397180 0.826073 O\n0.220460 0.102820 0.173927 O\n0.720460 0.102820 0.326073 O\n0.220460 0.397180 0.673927 O\n0.279540 0.602820 0.173927 O\n0.779540 0.897180 0.826073 O\n0.202750 0.925998 0.766582 O\n0.702750 0.574002 0.233418 O\n0.797250 0.425998 0.733418 O\n0.297250 0.074002 0.266582 O\n0.797250 0.074002 0.233418 O\n0.297250 0.425998 0.766582 O\n0.202750 0.574002 0.266582 O\n0.702750 0.925998 0.733418 O\n0.793297 0.671860 0.510451 O\n0.293297 0.828140 0.489549 O\n0.206703 0.171860 0.989549 O\n0.706703 0.328140 0.010451 O\n0.206703 0.328140 0.489549 O\n0.706703 0.171860 0.510451 O\n0.793297 0.828140 0.010451 O\n0.293297 0.671860 0.989549 O\n0.637091 0.621788 0.575718 O\n0.137091 0.878212 0.424282 O\n0.362909 0.121788 0.924282 O\n0.862909 0.378212 0.075718 O\n0.362909 0.378212 0.424282 O\n0.862909 0.121788 0.575718 O\n0.637091 0.878212 0.075718 O\n0.137091 0.621788 0.924282 O\n0.870340 0.616147 0.594883 O\n0.370340 0.883853 0.405117 O\n0.129660 0.116147 0.905117 O\n0.629660 0.383853 0.094883 O\n0.129660 0.383853 0.405117 O\n0.629660 0.116147 0.594883 O\n0.870340 0.883853 0.094883 O\n0.370340 0.616147 0.905117 O\n","nsites":288,"nelements":6,"elements":["Ag","H","C","S","N","O"],"chemical_system":"Ag-C-H-N-O-S","density":2.1179538710328996,"density_atomic":0.08255453103170887,"volume":3488.603186291257,"volume_molar":7.294742862371685,"formula_full":"Ag16 H128 C48 S32 N16 O48","formula_reduced":"AgH8C3S2NO3","formula_anonymous":"ABC2D3E3F8","energy":-1534.97359575,"energy_per_atom":-5.3297694296875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1480.12559575,"band_gap":2.8787000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002199,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.250000Z","spacegroup":61}]}