{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=10","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=8","results":[{"id":"mp-1195729","created_at":"2022-09-04T14:41:54.547958Z","structure_string":"Mn4 B8 P12 H40 N8 Cl4 O52\n1.0\n8.608984 0.000000 0.000000\n0.000000 9.163564 0.000000\n0.000000 8.483742 16.733791\nMn B P H N Cl O\n4 8 12 40 8 4 52\ndirect\n0.824304 0.527615 0.372180 Mn\n0.675696 0.527615 0.872180 Mn\n0.175696 0.472385 0.627820 Mn\n0.324304 0.472385 0.127820 Mn\n0.039276 0.838712 0.327338 B\n0.460724 0.838712 0.827338 B\n0.960724 0.161288 0.672662 B\n0.539276 0.161288 0.172662 B\n0.675223 0.944414 0.437732 B\n0.824777 0.944414 0.937732 B\n0.324777 0.055586 0.562268 B\n0.175223 0.055586 0.062268 B\n0.924502 0.720219 0.480742 P\n0.575498 0.720219 0.980742 P\n0.075498 0.279781 0.519258 P\n0.424502 0.279781 0.019258 P\n0.542256 0.224483 0.439071 P\n0.957744 0.224483 0.939071 P\n0.457744 0.775517 0.560929 P\n0.042256 0.775517 0.060929 P\n0.730920 0.937151 0.291779 P\n0.769080 0.937151 0.791779 P\n0.269080 0.062849 0.708221 P\n0.230920 0.062849 0.208221 P\n0.087025 0.681583 0.277386 H\n0.412975 0.681583 0.777386 H\n0.912975 0.318417 0.722614 H\n0.587025 0.318417 0.222614 H\n0.396338 0.341593 0.329623 H\n0.103662 0.341593 0.829623 H\n0.603662 0.658407 0.670377 H\n0.896338 0.658407 0.170377 H\n0.003747 0.922293 0.626345 H\n0.496253 0.922293 0.126345 H\n0.996253 0.077707 0.373655 H\n0.503747 0.077707 0.873655 H\n0.816377 0.894467 0.613106 H\n0.683623 0.894467 0.113106 H\n0.183623 0.105533 0.386894 H\n0.316377 0.105533 0.886894 H\n0.948356 0.754865 0.616662 H\n0.551644 0.754865 0.116662 H\n0.051644 0.245135 0.383338 H\n0.448356 0.245135 0.883338 H\n0.900921 0.778904 0.701312 H\n0.599079 0.778904 0.201312 H\n0.099079 0.221096 0.298688 H\n0.400921 0.221096 0.798688 H\n0.428270 0.713958 0.424483 H\n0.071730 0.713958 0.924483 H\n0.571730 0.286042 0.575517 H\n0.928270 0.286042 0.075517 H\n0.474276 0.565245 0.398639 H\n0.025724 0.565245 0.898639 H\n0.525724 0.434755 0.601361 H\n0.974276 0.434755 0.101361 H\n0.302800 0.556641 0.446032 H\n0.197200 0.556641 0.946032 H\n0.697200 0.443359 0.553968 H\n0.802800 0.443359 0.053968 H\n0.331730 0.701585 0.350117 H\n0.168270 0.701585 0.850117 H\n0.668270 0.298415 0.649883 H\n0.831730 0.298415 0.149883 H\n0.917528 0.836347 0.639884 N\n0.582472 0.836347 0.139884 N\n0.082472 0.163653 0.360116 N\n0.417528 0.163653 0.860116 N\n0.383868 0.634168 0.404649 N\n0.116132 0.634168 0.904649 N\n0.616132 0.365832 0.595351 N\n0.883868 0.365832 0.095351 N\n0.810870 0.453870 0.255104 Cl\n0.689130 0.453870 0.755104 Cl\n0.189130 0.546130 0.744896 Cl\n0.310870 0.546130 0.244896 Cl\n0.687379 0.078080 0.207724 O\n0.812621 0.078080 0.707724 O\n0.312621 0.921920 0.792276 O\n0.187379 0.921920 0.292276 O\n0.054730 0.788260 0.414291 O\n0.445270 0.788260 0.914291 O\n0.945270 0.211740 0.585709 O\n0.554730 0.211740 0.085709 O\n0.827825 0.877151 0.469588 O\n0.672175 0.877151 0.969588 O\n0.172175 0.122849 0.530412 O\n0.327825 0.122849 0.030412 O\n0.455260 0.170080 0.520667 O\n0.044740 0.170080 0.020667 O\n0.544740 0.829920 0.479333 O\n0.955260 0.829920 0.979333 O\n0.666060 0.093370 0.449875 O\n0.833940 0.093370 0.949875 O\n0.333940 0.906630 0.550125 O\n0.166060 0.906630 0.050125 O\n0.655023 0.988666 0.352609 O\n0.844977 0.988666 0.852609 O\n0.344977 0.011334 0.647391 O\n0.155023 0.011334 0.147391 O\n0.910633 0.960256 0.293805 O\n0.589367 0.960256 0.793805 O\n0.089367 0.039744 0.706195 O\n0.410633 0.039744 0.206195 O\n0.819001 0.598494 0.469551 O\n0.680999 0.598494 0.969551 O\n0.180999 0.401506 0.530449 O\n0.319001 0.401506 0.030449 O\n0.003926 0.659037 0.561751 O\n0.496074 0.659037 0.061751 O\n0.996074 0.340963 0.438249 O\n0.503926 0.340963 0.938249 O\n0.614444 0.388141 0.419232 O\n0.885556 0.388141 0.919232 O\n0.385556 0.611859 0.580768 O\n0.114444 0.611859 0.080768 O\n0.683408 0.769253 0.302989 O\n0.816592 0.769253 0.802989 O\n0.316592 0.230747 0.697011 O\n0.183408 0.230747 0.197011 O\n0.015580 0.696149 0.314105 O\n0.484420 0.696149 0.814105 O\n0.984420 0.303851 0.685895 O\n0.515580 0.303851 0.185895 O\n0.421279 0.229061 0.374845 O\n0.078721 0.229061 0.874845 O\n0.578721 0.770939 0.625155 O\n0.921279 0.770939 0.125155 O\n","nsites":128,"nelements":7,"elements":["Mn","B","P","H","N","Cl","O"],"chemical_system":"B-Cl-H-Mn-N-O-P","density":2.2693087448022924,"density_atomic":0.09696149680162448,"volume":1320.1116342281496,"volume_molar":6.210857875184024,"formula_full":"Mn4 B8 P12 H40 N8 Cl4 O52","formula_reduced":"MnB2P3H10N2ClO13","formula_anonymous":"ABC2D2E3F10G13","energy":-862.82426312,"energy_per_atom":-6.740814555625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-815.08426312,"band_gap":4.4006,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.1062917,"is_theoretical":false,"updated_at":"2021-11-28T01:35:26.552000Z","spacegroup":14},{"id":"mp-698491","created_at":"2022-09-04T14:41:28.527228Z","structure_string":"Na2 Ca4 Al8 H16 C8 Cl2 O40\n1.0\n11.328335 0.000000 0.000000\n0.000000 11.328335 0.000000\n0.000000 0.000000 6.618889\nNa Ca Al H C Cl O\n2 4 8 16 8 2 40\ndirect\n0.500000 0.000000 0.067417 Na\n0.000000 0.500000 0.932583 Na\n0.250000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.750000 0.250000 0.000000 Ca\n0.654929 0.345071 0.500000 Al\n0.654929 0.654929 0.500000 Al\n0.345071 0.345071 0.500000 Al\n0.345071 0.654929 0.500000 Al\n0.845071 0.154929 0.500000 Al\n0.845071 0.845071 0.500000 Al\n0.154929 0.154929 0.500000 Al\n0.154929 0.845071 0.500000 Al\n0.500000 0.689553 0.261991 H\n0.500000 0.310447 0.261991 H\n0.189553 0.000000 0.261991 H\n0.810447 0.000000 0.261991 H\n0.000000 0.810447 0.738009 H\n0.000000 0.189553 0.738009 H\n0.310447 0.500000 0.738009 H\n0.689553 0.500000 0.738009 H\n0.628624 0.128624 0.421207 H\n0.628624 0.871376 0.421207 H\n0.371376 0.128624 0.421207 H\n0.371376 0.871376 0.421207 H\n0.871376 0.371376 0.578793 H\n0.871376 0.628624 0.578793 H\n0.128624 0.371376 0.578793 H\n0.128624 0.628624 0.578793 H\n0.500000 0.264381 0.843960 C\n0.500000 0.735619 0.843960 C\n0.764381 0.000000 0.843960 C\n0.235619 0.000000 0.843960 C\n0.000000 0.235619 0.156040 C\n0.000000 0.764381 0.156040 C\n0.735619 0.500000 0.156040 C\n0.264381 0.500000 0.156040 C\n0.500000 0.000000 0.522299 Cl\n0.000000 0.500000 0.477701 Cl\n0.500000 0.657769 0.400030 O\n0.500000 0.342231 0.400030 O\n0.157769 0.000000 0.400030 O\n0.842231 0.000000 0.400030 O\n0.000000 0.842231 0.599970 O\n0.000000 0.157769 0.599970 O\n0.342231 0.500000 0.599970 O\n0.657769 0.500000 0.599970 O\n0.688895 0.188895 0.391947 O\n0.688895 0.811105 0.391947 O\n0.311105 0.188895 0.391947 O\n0.311105 0.811105 0.391947 O\n0.811105 0.311105 0.608053 O\n0.811105 0.688895 0.608053 O\n0.188895 0.311105 0.608053 O\n0.188895 0.688895 0.608053 O\n0.710850 0.399815 0.240813 O\n0.710850 0.600185 0.240813 O\n0.289150 0.399815 0.240813 O\n0.289150 0.600185 0.240813 O\n0.899815 0.210850 0.240813 O\n0.899815 0.789150 0.240813 O\n0.100185 0.210850 0.240813 O\n0.100185 0.789150 0.240813 O\n0.789150 0.100185 0.759187 O\n0.789150 0.899815 0.759187 O\n0.210850 0.100185 0.759187 O\n0.210850 0.899815 0.759187 O\n0.600185 0.289150 0.759187 O\n0.600185 0.710850 0.759187 O\n0.399815 0.289150 0.759187 O\n0.399815 0.710850 0.759187 O\n0.500000 0.215981 0.019446 O\n0.500000 0.784019 0.019446 O\n0.715981 0.000000 0.019446 O\n0.284019 0.000000 0.019446 O\n0.000000 0.284019 0.980554 O\n0.000000 0.715981 0.980554 O\n0.784019 0.500000 0.980554 O\n0.215981 0.500000 0.980554 O\n","nsites":80,"nelements":7,"elements":["Na","Ca","Al","H","C","Cl","O"],"chemical_system":"Al-C-Ca-Cl-H-Na-O","density":2.4343575591235536,"density_atomic":0.09418304387528956,"volume":849.4097950999574,"volume_molar":6.394081686268376,"formula_full":"Na2 Ca4 Al8 H16 C8 Cl2 O40","formula_reduced":"NaCa2Al4H8C4ClO20","formula_anonymous":"ABC2D4E4F8G20","energy":-554.6119701599999,"energy_per_atom":-6.932649626999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-525.90397016,"band_gap":5.1711,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.61e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:21.575000Z","spacegroup":129},{"id":"mp-1235195","created_at":"2022-09-04T14:42:15.197401Z","structure_string":"Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n","nsites":14,"nelements":7,"elements":["Ba","Sr","Li","Nd","Tl","Cu","O"],"chemical_system":"Ba-Cu-Li-Nd-O-Sr-Tl","density":6.090908900844873,"density_atomic":0.06265540038667701,"volume":223.44442639579634,"volume_molar":9.611527055663894,"formula_full":"Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7","formula_reduced":"BaSrLiNdTlCu2O7","formula_anonymous":"ABCDEF2G7","energy":-84.49172684999999,"energy_per_atom":-6.035123346428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.68272685,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.85e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.687000Z","spacegroup":6},{"id":"mp-1197449","created_at":"2022-09-04T14:42:23.321896Z","structure_string":"H32 Os2 C8 S8 Br16 N16 O6\n1.0\n6.187998 -7.190590 0.000000\n6.187998 7.190590 0.000000\n0.000000 0.000000 17.368112\nH Os C S Br N O\n32 2 8 8 16 16 6\ndirect\n0.380796 0.107115 0.168017 H\n0.107115 0.380796 0.831983 H\n0.380796 0.107115 0.331983 H\n0.107115 0.380796 0.668017 H\n0.619204 0.892885 0.831983 H\n0.892885 0.619204 0.168017 H\n0.619204 0.892885 0.668017 H\n0.892885 0.619204 0.331983 H\n0.365978 0.934319 0.120652 H\n0.934319 0.365978 0.879348 H\n0.365978 0.934319 0.379348 H\n0.934319 0.365978 0.620652 H\n0.634022 0.065681 0.879348 H\n0.065681 0.634022 0.120652 H\n0.634022 0.065681 0.620652 H\n0.065681 0.634022 0.379348 H\n0.283152 0.066672 0.938524 H\n0.066672 0.283152 0.061476 H\n0.283152 0.066672 0.561476 H\n0.066672 0.283152 0.438524 H\n0.716848 0.933328 0.061476 H\n0.933328 0.716848 0.938524 H\n0.716848 0.933328 0.438524 H\n0.933328 0.716848 0.561476 H\n0.313046 0.914637 0.991069 H\n0.914637 0.313046 0.008931 H\n0.313046 0.914637 0.508931 H\n0.914637 0.313046 0.491069 H\n0.686954 0.085363 0.008931 H\n0.085363 0.686954 0.991069 H\n0.686954 0.085363 0.491069 H\n0.085363 0.686954 0.508931 H\n0.154089 0.845911 0.750000 Os\n0.845911 0.154089 0.250000 Os\n0.336138 0.098940 0.052128 C\n0.098940 0.336138 0.947872 C\n0.336138 0.098940 0.447872 C\n0.098940 0.336138 0.552128 C\n0.663862 0.901060 0.947872 C\n0.901060 0.663862 0.052128 C\n0.663862 0.901060 0.552128 C\n0.901060 0.663862 0.447872 C\n0.332466 0.286583 0.055393 S\n0.286583 0.332466 0.944607 S\n0.332466 0.286583 0.444607 S\n0.286583 0.332466 0.555393 S\n0.667534 0.713417 0.944607 S\n0.713417 0.667534 0.055393 S\n0.667534 0.713417 0.555393 S\n0.713417 0.667534 0.444607 S\n0.029416 0.970584 0.649289 Br\n0.970584 0.029416 0.350711 Br\n0.029416 0.970584 0.850711 Br\n0.970584 0.029416 0.149289 Br\n0.350525 0.049994 0.750000 Br\n0.049994 0.350525 0.250000 Br\n0.649475 0.950006 0.250000 Br\n0.950006 0.649475 0.750000 Br\n0.275689 0.724311 0.850742 Br\n0.724311 0.275689 0.149258 Br\n0.275689 0.724311 0.649258 Br\n0.724311 0.275689 0.350742 Br\n0.307284 0.692716 0.078456 Br\n0.692716 0.307284 0.921544 Br\n0.307284 0.692716 0.421544 Br\n0.692716 0.307284 0.578456 Br\n0.368115 0.043624 0.118172 N\n0.043624 0.368115 0.881828 N\n0.368115 0.043624 0.381828 N\n0.043624 0.368115 0.618172 N\n0.631885 0.956376 0.881828 N\n0.956376 0.631885 0.118172 N\n0.631885 0.956376 0.618172 N\n0.956376 0.631885 0.381828 N\n0.313110 0.022873 0.988424 N\n0.022873 0.313110 0.011576 N\n0.313110 0.022873 0.511576 N\n0.022873 0.313110 0.488424 N\n0.686890 0.977127 0.011576 N\n0.977127 0.686890 0.988424 N\n0.686890 0.977127 0.488424 N\n0.977127 0.686890 0.511576 N\n0.385239 0.213526 0.250000 O\n0.213526 0.385239 0.750000 O\n0.614761 0.786474 0.750000 O\n0.786474 0.614761 0.250000 O\n0.472402 0.527598 0.250000 O\n0.527598 0.472402 0.750000 O\n","nsites":88,"nelements":7,"elements":["H","Os","C","S","Br","N","O"],"chemical_system":"Br-C-H-N-O-Os-S","density":2.5396774531553965,"density_atomic":0.056935793062024634,"volume":1545.6006716923164,"volume_molar":10.577073640547361,"formula_full":"H32 Os2 C8 S8 Br16 N16 O6","formula_reduced":"H16OsC4S4Br8N8O3","formula_anonymous":"AB3C4D4E8F8G16","energy":-452.06614723,"energy_per_atom":-5.1371153094318185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-429.60014723,"band_gap":0.1156,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.2715534,"is_theoretical":false,"updated_at":"2021-11-28T01:35:44.476000Z","spacegroup":63},{"id":"mp-1203976","created_at":"2022-09-04T14:42:50.615958Z","structure_string":"Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n","nsites":124,"nelements":7,"elements":["Cd","Re","H","C","S","N","O"],"chemical_system":"C-Cd-H-N-O-Re-S","density":2.240591439151732,"density_atomic":0.07692221523269825,"volume":1612.0180577858584,"volume_molar":7.828870686813108,"formula_full":"Cd2 Re4 H52 C12 S12 N24 O18","formula_reduced":"CdRe2H26C6S6(N4O3)3","formula_anonymous":"AB2C6D6E9F12G26","energy":-769.28096687,"energy_per_atom":-6.2038787650806455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-742.21496687,"band_gap":2.5258000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1259783,"is_theoretical":false,"updated_at":"2021-11-28T01:35:53.092000Z","spacegroup":15},{"id":"mp-1198405","created_at":"2022-09-04T14:43:17.881122Z","structure_string":"Na4 Cu4 P4 H32 C8 S4 O32\n1.0\n14.962926 0.000000 0.000000\n0.000000 7.872912 0.000000\n-0.208444 0.000000 7.701511\nNa Cu P H C S O\n4 4 4 32 8 4 32\ndirect\n0.966233 0.309785 0.064145 Na\n0.033767 0.809785 0.435855 Na\n0.033767 0.690215 0.935855 Na\n0.966233 0.190215 0.564145 Na\n0.476870 0.198537 0.071511 Cu\n0.523130 0.698537 0.428489 Cu\n0.523130 0.801463 0.928489 Cu\n0.476870 0.301463 0.571511 Cu\n0.604307 0.445859 0.849611 P\n0.395693 0.945859 0.650389 P\n0.395693 0.554141 0.150389 P\n0.604307 0.054141 0.349611 P\n0.377890 0.072507 0.297533 H\n0.622110 0.572507 0.202467 H\n0.622110 0.927493 0.702467 H\n0.377890 0.427493 0.797533 H\n0.383608 0.950531 0.134931 H\n0.616392 0.450531 0.365069 H\n0.616392 0.049469 0.865069 H\n0.383608 0.549469 0.634931 H\n0.723238 0.318802 0.699837 H\n0.276762 0.818802 0.800163 H\n0.276762 0.681198 0.300163 H\n0.723238 0.181198 0.199837 H\n0.755752 0.371825 0.917365 H\n0.244248 0.871825 0.582635 H\n0.244248 0.628175 0.082635 H\n0.755752 0.128175 0.417365 H\n0.729631 0.636598 0.623954 H\n0.270369 0.136598 0.876046 H\n0.270369 0.363402 0.376046 H\n0.729631 0.863402 0.123954 H\n0.770913 0.676564 0.838965 H\n0.229087 0.176564 0.661035 H\n0.229087 0.323436 0.161035 H\n0.770913 0.823436 0.338965 H\n0.862079 0.582294 0.153181 H\n0.137921 0.082294 0.346819 H\n0.137921 0.417706 0.846819 H\n0.862079 0.917706 0.653181 H\n0.843908 0.452894 0.299779 H\n0.156092 0.952894 0.200221 H\n0.156092 0.547106 0.700221 H\n0.843908 0.047106 0.799779 H\n0.721299 0.418484 0.799402 C\n0.278701 0.918484 0.700598 C\n0.278701 0.581516 0.200598 C\n0.721299 0.081516 0.299402 C\n0.765358 0.580601 0.736291 C\n0.234642 0.080601 0.763709 C\n0.234642 0.419399 0.263709 C\n0.765358 0.919399 0.236291 C\n0.877157 0.544046 0.664759 S\n0.122843 0.044046 0.835241 S\n0.122843 0.455954 0.335241 S\n0.877157 0.955954 0.164759 S\n0.371661 0.069911 0.168267 O\n0.628339 0.569911 0.331733 O\n0.628339 0.930089 0.831733 O\n0.371661 0.430089 0.668267 O\n0.596177 0.598587 0.976286 O\n0.403823 0.098587 0.523714 O\n0.403823 0.401413 0.023714 O\n0.596177 0.901413 0.476286 O\n0.578449 0.275235 0.935289 O\n0.421551 0.775235 0.564711 O\n0.421551 0.724765 0.064711 O\n0.578449 0.224765 0.435289 O\n0.551549 0.482026 0.677829 O\n0.448451 0.982026 0.822171 O\n0.448451 0.517974 0.322171 O\n0.551549 0.017974 0.177829 O\n0.931437 0.477466 0.811445 O\n0.068563 0.977466 0.688555 O\n0.068563 0.522534 0.188555 O\n0.931437 0.022534 0.311445 O\n0.869791 0.419361 0.522737 O\n0.130209 0.919361 0.977263 O\n0.130209 0.580639 0.477263 O\n0.869791 0.080639 0.022737 O\n0.910365 0.710705 0.606060 O\n0.089635 0.210705 0.893940 O\n0.089635 0.289295 0.393940 O\n0.910365 0.789295 0.106060 O\n0.844604 0.463686 0.172718 O\n0.155396 0.963686 0.327282 O\n0.155396 0.536314 0.827282 O\n0.844604 0.036314 0.672718 O\n","nsites":88,"nelements":7,"elements":["Na","Cu","P","H","C","S","O"],"chemical_system":"C-Cu-H-Na-O-P-S","density":2.2670381647962228,"density_atomic":0.09699621932676694,"volume":907.2518559052295,"volume_molar":6.208634523900602,"formula_full":"Na4 Cu4 P4 H32 C8 S4 O32","formula_reduced":"NaCuPH8C2SO8","formula_anonymous":"ABCDE2F8G8","energy":-512.93530771,"energy_per_atom":-5.828810314886363,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-490.95130771,"band_gap":0.8129000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0613786,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.142000Z","spacegroup":14},{"id":"mp-1195164","created_at":"2022-09-04T14:42:02.097835Z","structure_string":"Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 H\n0.377863 0.317545 0.369355 H\n0.361615 0.073815 0.907961 H\n0.638385 0.573815 0.592039 H\n0.638385 0.926185 0.092039 H\n0.361615 0.426185 0.407961 H\n0.488169 0.109846 0.884266 H\n0.511831 0.609846 0.615734 H\n0.511831 0.890154 0.115734 H\n0.488169 0.390154 0.384266 H\n0.381749 0.951028 0.630705 H\n0.618251 0.451028 0.869295 H\n0.618251 0.048972 0.369295 H\n0.381749 0.548972 0.130705 H\n0.492402 0.968156 0.735208 H\n0.507598 0.468156 0.764792 H\n0.507598 0.031844 0.264792 H\n0.492402 0.531844 0.235208 H\n0.367715 0.937747 0.769801 H\n0.632285 0.437747 0.730199 H\n0.632285 0.062253 0.230199 H\n0.367715 0.562253 0.269801 H\n0.605600 0.056778 0.627548 H\n0.394400 0.556778 0.872452 H\n0.394400 0.943222 0.372452 H\n0.605600 0.443222 0.127548 H\n0.640647 0.163350 0.597266 H\n0.359353 0.663350 0.902734 H\n0.359353 0.836650 0.402734 H\n0.640647 0.336650 0.097266 H\n0.627252 0.135918 0.732705 H\n0.372748 0.635918 0.767295 H\n0.372748 0.864082 0.267295 H\n0.627252 0.364082 0.232705 H\n0.374487 0.289176 0.635434 H\n0.625513 0.789176 0.864566 H\n0.625513 0.710824 0.364566 H\n0.374487 0.210824 0.135434 H\n0.482880 0.273760 0.743791 H\n0.517120 0.773760 0.756209 H\n0.517120 0.726240 0.256209 H\n0.482880 0.226240 0.243791 H\n0.507697 0.301967 0.612084 H\n0.492303 0.801967 0.887916 H\n0.492303 0.698033 0.387916 H\n0.507697 0.198033 0.112084 H\n0.016123 0.272885 0.153950 H\n0.983877 0.772885 0.346050 H\n0.983877 0.727115 0.846050 H\n0.016123 0.227115 0.653950 H\n0.892493 0.216306 0.141392 H\n0.107507 0.716306 0.358608 H\n0.107507 0.783694 0.858608 H\n0.892493 0.283694 0.641392 H\n0.915673 0.307814 0.226833 H\n0.084327 0.807814 0.273167 H\n0.084327 0.692186 0.773167 H\n0.915673 0.192186 0.726833 H\n0.921368 0.104076 0.433046 H\n0.078632 0.604076 0.066954 H\n0.078632 0.895924 0.566954 H\n0.921368 0.395924 0.933046 H\n0.854052 0.202641 0.393980 H\n0.145948 0.702641 0.106020 H\n0.145948 0.797359 0.606020 H\n0.854052 0.297359 0.893980 H\n0.837389 0.112796 0.304449 H\n0.162611 0.612796 0.195551 H\n0.162611 0.887204 0.695551 H\n0.837389 0.387204 0.804449 H\n0.921223 0.985613 0.197704 H\n0.078777 0.485613 0.302296 H\n0.078777 0.014387 0.802296 H\n0.921223 0.514387 0.697704 H\n0.947249 0.054383 0.090733 H\n0.052751 0.554383 0.409267 H\n0.052751 0.945617 0.909267 H\n0.947249 0.445617 0.590733 H\n0.024808 0.959825 0.123433 H\n0.975192 0.459825 0.376567 H\n0.975192 0.040175 0.876567 H\n0.024808 0.540175 0.623433 H\n0.225916 0.155127 0.224922 H\n0.774084 0.655127 0.275078 H\n0.774084 0.844873 0.775078 H\n0.225916 0.344873 0.724922 H\n0.220498 0.055709 0.152375 H\n0.779502 0.555709 0.347625 H\n0.779502 0.944291 0.847625 H\n0.220498 0.444291 0.652375 H\n0.137516 0.143171 0.099573 H\n0.862484 0.643171 0.400427 H\n0.862484 0.856829 0.900427 H\n0.137516 0.356829 0.599573 H\n0.402815 0.116358 0.859304 C\n0.597185 0.616358 0.640696 C\n0.597185 0.883642 0.140696 C\n0.402815 0.383642 0.359304 C\n0.406654 0.974399 0.713242 C\n0.593346 0.474399 0.786758 C\n0.593346 0.025601 0.286758 C\n0.406654 0.525601 0.213242 C\n0.596830 0.124063 0.647119 C\n0.403170 0.624063 0.852881 C\n0.403170 0.875937 0.352881 C\n0.596830 0.375937 0.147119 C\n0.455430 0.266161 0.656700 C\n0.544570 0.766161 0.843300 C\n0.544570 0.733839 0.343300 C\n0.455430 0.233839 0.156700 C\n0.952690 0.251907 0.196064 C\n0.047310 0.751907 0.303936 C\n0.047310 0.748093 0.803936 C\n0.952690 0.248093 0.696064 C\n0.893028 0.146826 0.365593 C\n0.106972 0.646826 0.134407 C\n0.106972 0.853174 0.634407 C\n0.893028 0.353174 0.865593 C\n0.982577 0.011866 0.156354 C\n0.017423 0.511866 0.343646 C\n0.017423 0.988134 0.843646 C\n0.982577 0.488134 0.656354 C\n0.174857 0.110487 0.173447 C\n0.825143 0.610487 0.326553 C\n0.825143 0.889513 0.826553 C\n0.174857 0.389513 0.673447 C\n0.213508 0.105332 0.664128 S\n0.786492 0.605332 0.835872 S\n0.786492 0.894668 0.335872 S\n0.213508 0.394668 0.164128 S\n0.393966 0.132795 0.464239 S\n0.606034 0.632795 0.035761 S\n0.606034 0.867205 0.535761 S\n0.393966 0.367205 0.964239 S\n0.117946 0.239553 0.414905 S\n0.882054 0.739553 0.085095 S\n0.882054 0.760447 0.585095 S\n0.117946 0.260447 0.914905 S\n0.140077 0.003125 0.379742 S\n0.859923 0.503125 0.120258 S\n0.859923 0.996875 0.620258 S\n0.140077 0.496875 0.879742 S\n0.275377 0.873063 0.908284 F\n0.724623 0.373063 0.591716 F\n0.724623 0.126937 0.091716 F\n0.275377 0.626937 0.408284 F\n0.179071 0.869431 0.049186 F\n0.820929 0.369431 0.450814 F\n0.820929 0.130569 0.950814 F\n0.179071 0.630569 0.549186 F\n0.334605 0.947248 0.066514 F\n0.665395 0.447248 0.433486 F\n0.665395 0.052752 0.933486 F\n0.334605 0.552752 0.566514 F\n0.340037 0.799542 0.065273 F\n0.659963 0.299542 0.434727 F\n0.659963 0.200458 0.934727 F\n0.340037 0.700458 0.565273 F\n","nsites":184,"nelements":7,"elements":["Cu","B","P","H","C","S","F"],"chemical_system":"B-C-Cu-F-H-P-S","density":1.3844603130150794,"density_atomic":0.0733615954930731,"volume":2508.12429532525,"volume_molar":8.208846494578514,"formula_full":"Cu4 B4 P16 H96 C32 S16 F16","formula_reduced":"CuBP4H24C8(SF)4","formula_anonymous":"ABC4D4E4F8G24","energy":-960.2813068000002,"energy_per_atom":-5.2189201456521745,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-944.8413068,"band_gap":3.1191,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1849489,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.673000Z","spacegroup":14},{"id":"mp-1050641","created_at":"2022-09-04T14:44:04.196476Z","structure_string":"Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.889670 -0.097399 3.751332\n5.113313 11.750226 4.410618\n-0.359150 -0.079369 18.953228\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.000086 0.333590 0.660978 Na\n0.999914 0.666410 0.339022 Na\n0.945175 0.190890 0.837091 Na\n0.054825 0.809110 0.162909 Na\n0.000000 0.000000 0.000000 Na\n0.528062 0.091725 0.724730 Bi\n0.471938 0.908275 0.275270 Bi\n0.352420 0.427638 0.761745 Bi\n0.647580 0.572362 0.238255 Bi\n0.051569 0.311046 0.909641 H\n0.948431 0.688954 0.090359 H\n0.020389 0.224811 0.141389 H\n0.979611 0.775189 0.858611 H\n0.912039 0.225607 0.102477 H\n0.087961 0.774393 0.897523 H\n0.048242 0.111460 0.100458 H\n0.951758 0.888540 0.899542 H\n0.088458 0.349149 0.077312 H\n0.911542 0.650851 0.922688 H\n0.187112 0.300381 0.999364 H\n0.812888 0.699619 0.000636 H\n0.059649 0.422387 0.983963 H\n0.940351 0.577613 0.016037 H\n0.746926 0.007877 0.932526 H\n0.253074 0.992123 0.067474 H\n0.595625 0.301326 0.011692 H\n0.404375 0.698674 0.988308 H\n0.742734 0.223812 0.019328 H\n0.257266 0.776188 0.980672 H\n0.698085 0.304548 0.930465 H\n0.301915 0.695452 0.069535 H\n0.500792 0.206286 0.018943 H\n0.499208 0.793714 0.981057 H\n0.534208 0.144792 0.941303 H\n0.465793 0.855208 0.058697 H\n0.574113 0.056799 0.031054 H\n0.425887 0.943201 0.968946 H\n0.892153 0.044262 0.746969 H\n0.107847 0.955738 0.253031 H\n0.175402 0.929297 0.592619 H\n0.824598 0.070703 0.407381 H\n0.112847 0.079492 0.583815 H\n0.887153 0.920508 0.416185 H\n0.191923 0.988321 0.658547 H\n0.808077 0.011679 0.341453 H\n0.064515 0.843831 0.632703 H\n0.935485 0.156169 0.367297 H\n0.002326 0.837120 0.727580 H\n0.997674 0.162880 0.272420 H\n0.917771 0.927148 0.654878 H\n0.082229 0.072852 0.345122 H\n0.700739 0.446703 0.750197 H\n0.299261 0.553297 0.249803 H\n0.745005 0.600297 0.890158 H\n0.254995 0.399703 0.109842 H\n0.823655 0.450045 0.905932 H\n0.176345 0.549955 0.094068 H\n0.865385 0.540773 0.824605 H\n0.134615 0.459227 0.175395 H\n0.585072 0.662964 0.856101 H\n0.414928 0.337036 0.143899 H\n0.577462 0.648805 0.768069 H\n0.422538 0.351195 0.231931 H\n0.543904 0.556468 0.851992 H\n0.456096 0.443532 0.148008 H\n0.266912 0.194100 0.581541 H\n0.733088 0.805900 0.418459 H\n0.322594 0.273939 0.350434 H\n0.677406 0.726061 0.649566 H\n0.193339 0.258071 0.389588 H\n0.806661 0.741929 0.610412 H\n0.205911 0.383665 0.390069 H\n0.794089 0.616335 0.609931 H\n0.458695 0.167701 0.412170 H\n0.541305 0.832299 0.587830 H\n0.450060 0.195525 0.499801 H\n0.549940 0.804475 0.500199 H\n0.428007 0.076221 0.496740 H\n0.571993 0.923779 0.503260 H\n0.688113 0.501767 0.591488 H\n0.311887 0.498233 0.408512 H\n0.835532 0.242083 0.480376 H\n0.164468 0.757917 0.519624 H\n0.912007 0.329860 0.460859 H\n0.087993 0.670140 0.539141 H\n0.913185 0.229500 0.548575 H\n0.086815 0.770500 0.451425 H\n0.656112 0.326024 0.500498 H\n0.343888 0.673976 0.499502 H\n0.598763 0.374552 0.585047 H\n0.401237 0.625448 0.414953 H\n0.602847 0.473525 0.496329 H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n","nsites":178,"nelements":7,"elements":["Na","Bi","H","C","I","N","O"],"chemical_system":"Bi-C-H-I-N-Na-O","density":2.42365138892945,"density_atomic":0.06140038505931546,"volume":2899.0046207046457,"volume_molar":9.807985331333587,"formula_full":"Na6 Bi4 H84 C36 I18 N12 O18","formula_reduced":"Na3Bi2H42C18I9(N2O3)3","formula_anonymous":"A2B3C6D9E9F18G42","energy":-924.12129091,"energy_per_atom":-5.1916926455617975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-921.22329091,"band_gap":0.0442,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.00108,"is_theoretical":true,"updated_at":"2021-11-28T01:36:22.590000Z","spacegroup":2},{"id":"mp-1210325","created_at":"2022-09-04T14:44:22.858170Z","structure_string":"Na8 Zr4 Ti2 Mn2 Si8 O32 F4\n1.0\n7.192017 0.000000 0.000000\n0.000000 5.663980 0.000000\n0.000000 4.145941 18.265541\nNa Zr Ti Mn Si O F\n8 4 2 2 8 32 4\ndirect\n0.653396 0.000000 0.750000 Na\n0.346604 0.000000 0.250000 Na\n0.886366 0.703165 0.929057 Na\n0.113634 0.296835 0.070943 Na\n0.886366 0.296835 0.570943 Na\n0.113634 0.703165 0.429057 Na\n0.889497 0.500000 0.750000 Na\n0.110503 0.500000 0.250000 Na\n0.378419 0.697347 0.924728 Zr\n0.621581 0.302653 0.075272 Zr\n0.378419 0.302653 0.575272 Zr\n0.621581 0.697347 0.424728 Zr\n0.392473 0.500000 0.750000 Ti\n0.607527 0.500000 0.250000 Ti\n0.152877 0.000000 0.750000 Mn\n0.847123 0.000000 0.250000 Mn\n0.658469 0.778934 0.604396 Si\n0.341531 0.221066 0.395604 Si\n0.658469 0.221066 0.895604 Si\n0.341531 0.778934 0.104396 Si\n0.886224 0.778343 0.105327 Si\n0.113776 0.221657 0.894673 Si\n0.886224 0.221657 0.394673 Si\n0.113776 0.778343 0.605327 Si\n0.593155 0.597713 0.550986 O\n0.406845 0.402287 0.449014 O\n0.593155 0.402287 0.949014 O\n0.406845 0.597713 0.050986 O\n0.173939 0.943433 0.932717 O\n0.826061 0.056567 0.067283 O\n0.173939 0.056567 0.567283 O\n0.826061 0.943433 0.432717 O\n0.595437 0.940818 0.922734 O\n0.404563 0.059182 0.077266 O\n0.595437 0.059182 0.577266 O\n0.404563 0.940818 0.422734 O\n0.824080 0.580417 0.058823 O\n0.175920 0.419583 0.941177 O\n0.824080 0.419583 0.441177 O\n0.175920 0.580417 0.558823 O\n0.372317 0.731433 0.814135 O\n0.627683 0.268567 0.185865 O\n0.372317 0.268567 0.685865 O\n0.627683 0.731433 0.314135 O\n0.885420 0.764491 0.610390 O\n0.114580 0.235509 0.389610 O\n0.885420 0.235509 0.889610 O\n0.114580 0.764491 0.110390 O\n0.584575 0.676395 0.688474 O\n0.415425 0.323605 0.311526 O\n0.584575 0.323605 0.811526 O\n0.415425 0.676395 0.188474 O\n0.810308 0.712900 0.190390 O\n0.189692 0.287100 0.809610 O\n0.810308 0.287100 0.309610 O\n0.189692 0.712900 0.690390 O\n0.920971 0.804045 0.807100 F\n0.079029 0.195955 0.192900 F\n0.920971 0.195955 0.692900 F\n0.079029 0.804045 0.307100 F\n","nsites":60,"nelements":7,"elements":["Na","Zr","Ti","Mn","Si","O","F"],"chemical_system":"F-Mn-Na-O-Si-Ti-Zr","density":3.4973254268182474,"density_atomic":0.0806392154867706,"volume":744.054857649792,"volume_molar":7.468005143214683,"formula_full":"Na8 Zr4 Ti2 Mn2 Si8 O32 F4","formula_reduced":"Na4Zr2TiMnSi4(O8F)2","formula_anonymous":"ABC2D2E4F4G16","energy":-479.59672292,"energy_per_atom":-7.993278715333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-452.42872292,"band_gap":2.4338,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.000154,"is_theoretical":true,"updated_at":"2021-11-28T01:36:41.340000Z","spacegroup":13},{"id":"mp-1202543","created_at":"2022-09-04T14:44:23.234261Z","structure_string":"Na4 H48 Ru4 C16 S8 Cl16 O8\n1.0\n8.198531 0.000000 0.000000\n0.000000 12.083532 0.000000\n0.000000 2.066894 13.829212\nNa H Ru C S Cl O\n4 48 4 16 8 16 8\ndirect\n0.002715 0.643505 0.515042 Na\n0.502715 0.356495 0.984958 Na\n0.997285 0.356495 0.484958 Na\n0.497285 0.643505 0.015042 Na\n0.228691 0.692585 0.256841 H\n0.728691 0.307415 0.243159 H\n0.771309 0.307415 0.743159 H\n0.271309 0.692585 0.756841 H\n0.446803 0.685936 0.273986 H\n0.946803 0.314064 0.226014 H\n0.553197 0.314064 0.726014 H\n0.053197 0.685936 0.773986 H\n0.319027 0.737772 0.362737 H\n0.819027 0.262228 0.137263 H\n0.680973 0.262228 0.637263 H\n0.180973 0.737772 0.862737 H\n0.250641 0.488766 0.220620 H\n0.750641 0.511234 0.279380 H\n0.749359 0.511234 0.779380 H\n0.249359 0.488766 0.720620 H\n0.307771 0.371190 0.309626 H\n0.807771 0.628810 0.190374 H\n0.692229 0.628810 0.690374 H\n0.192229 0.371190 0.809626 H\n0.461275 0.466997 0.254806 H\n0.961275 0.533003 0.245194 H\n0.538725 0.533003 0.745194 H\n0.038725 0.466997 0.754806 H\n0.813133 0.847235 0.786362 H\n0.313133 0.152765 0.713638 H\n0.186867 0.152765 0.213638 H\n0.686867 0.847235 0.286362 H\n0.823494 0.994208 0.737653 H\n0.323494 0.005792 0.762347 H\n0.176506 0.005792 0.262347 H\n0.676506 0.994208 0.237653 H\n0.007398 0.913304 0.752425 H\n0.507398 0.086696 0.747575 H\n0.992602 0.086696 0.247575 H\n0.492602 0.913304 0.252425 H\n0.581999 0.835975 0.665102 H\n0.081999 0.164025 0.834898 H\n0.418001 0.164025 0.334898 H\n0.918001 0.835975 0.165102 H\n0.608312 0.851063 0.535834 H\n0.108312 0.148937 0.964166 H\n0.391688 0.148937 0.464166 H\n0.891688 0.851063 0.035834 H\n0.604029 0.973328 0.594546 H\n0.104029 0.026672 0.905454 H\n0.395971 0.026672 0.405454 H\n0.895971 0.973328 0.094546 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.327797 0.679176 0.310109 C\n0.827797 0.320824 0.189891 C\n0.672203 0.320824 0.689891 C\n0.172203 0.679176 0.810109 C\n0.334645 0.458346 0.279841 C\n0.834645 0.541654 0.220159 C\n0.665355 0.541654 0.720159 C\n0.165355 0.458346 0.779841 C\n0.876704 0.911491 0.736180 C\n0.376704 0.088509 0.763820 C\n0.123296 0.088509 0.263820 C\n0.623296 0.911491 0.236180 C\n0.639693 0.885204 0.601882 C\n0.139693 0.114796 0.898118 C\n0.360307 0.114796 0.398118 C\n0.860307 0.885204 0.101882 C\n0.306527 0.540477 0.374946 S\n0.806527 0.459523 0.125054 S\n0.693473 0.459523 0.625054 S\n0.193473 0.540477 0.874946 S\n0.857084 0.875280 0.616662 S\n0.357084 0.124720 0.883338 S\n0.142916 0.124720 0.383338 S\n0.642916 0.875280 0.116662 S\n0.678386 0.643147 0.427721 Cl\n0.178386 0.356853 0.072279 Cl\n0.321614 0.356853 0.572279 Cl\n0.821614 0.643147 0.927721 Cl\n0.645946 0.364172 0.426877 Cl\n0.145946 0.635828 0.073123 Cl\n0.354054 0.635828 0.573123 Cl\n0.854054 0.364172 0.926877 Cl\n0.235836 0.929570 0.584723 Cl\n0.735836 0.070430 0.915277 Cl\n0.764164 0.070430 0.415277 Cl\n0.264164 0.929570 0.084723 Cl\n0.981758 0.144356 0.599638 Cl\n0.481758 0.855644 0.900362 Cl\n0.018242 0.855644 0.400362 Cl\n0.518242 0.144356 0.099638 Cl\n0.130148 0.528251 0.405203 O\n0.630148 0.471749 0.094797 O\n0.869852 0.471749 0.594797 O\n0.369852 0.528251 0.905203 O\n0.900447 0.754181 0.624695 O\n0.400447 0.245819 0.875305 O\n0.099553 0.245819 0.375305 O\n0.599553 0.754181 0.124695 O\n","nsites":104,"nelements":7,"elements":["Na","H","Ru","C","S","Cl","O"],"chemical_system":"C-Cl-H-Na-O-Ru-S","density":2.046618195710794,"density_atomic":0.07591121896266545,"volume":1370.0214727305213,"volume_molar":7.9331366855824035,"formula_full":"Na4 H48 Ru4 C16 S8 Cl16 O8","formula_reduced":"NaH12RuC4S2(Cl2O)2","formula_anonymous":"ABC2D2E4F4G12","energy":-518.14057152,"energy_per_atom":-4.98212088,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-502.82057152,"band_gap":0.0689999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":8.07e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:36.520000Z","spacegroup":14},{"id":"mp-709549","created_at":"2022-09-04T14:45:10.511507Z","structure_string":"Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n","nsites":120,"nelements":7,"elements":["Sb","Te","H","C","N","O","F"],"chemical_system":"C-F-H-N-O-Sb-Te","density":2.9989600507232623,"density_atomic":0.06658314496021242,"volume":1802.2579148477812,"volume_molar":9.044542374197862,"formula_full":"Sb2 Te12 H24 C8 N2 O12 F60","formula_reduced":"SbTe6H12C4N(OF5)6","formula_anonymous":"ABC4D6E6F12G30","energy":-595.42555356,"energy_per_atom":-4.961879613,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-558.73955356,"band_gap":2.4787,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.3542438,"is_theoretical":false,"updated_at":"2021-11-28T01:36:58.169000Z","spacegroup":15},{"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}]}