{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-total_magnetization&page=12130","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-total_magnetization&page=12128","results":[{"id":"mp-14488","created_at":"2022-09-04T14:47:24.870396Z","structure_string":"Li12 In8 P12 O48\n1.0\n9.000548 0.000000 0.000000\n0.000000 8.701717 0.000000\n0.000000 8.708375 12.453428\nLi In P O\n12 8 12 48\ndirect\n0.217869 0.359344 0.820154 Li\n0.717869 0.640656 0.679846 Li\n0.782131 0.640656 0.179846 Li\n0.282131 0.359344 0.320154 Li\n0.987701 0.586731 0.848487 Li\n0.487701 0.413269 0.651513 Li\n0.012299 0.413269 0.151513 Li\n0.512299 0.586731 0.348487 Li\n0.913989 0.770135 0.314437 Li\n0.413989 0.229865 0.185563 Li\n0.086011 0.229865 0.685563 Li\n0.586011 0.770135 0.814437 Li\n0.038125 0.656293 0.602880 In\n0.538125 0.343707 0.897120 In\n0.961875 0.343707 0.397120 In\n0.461875 0.656293 0.102880 In\n0.968907 0.136050 0.101653 In\n0.468907 0.863950 0.398347 In\n0.031093 0.863950 0.898347 In\n0.531093 0.136050 0.601653 In\n0.247832 0.462179 0.991846 P\n0.747832 0.537821 0.508154 P\n0.752168 0.537821 0.008154 P\n0.252168 0.462179 0.491846 P\n0.120306 0.046996 0.342729 P\n0.620306 0.953004 0.157271 P\n0.879694 0.953004 0.657271 P\n0.379694 0.046996 0.842729 P\n0.892897 0.270371 0.846204 P\n0.392897 0.729629 0.653796 P\n0.107103 0.729629 0.153796 P\n0.607103 0.270371 0.346204 P\n0.790648 0.936936 0.182349 O\n0.290648 0.063064 0.317651 O\n0.209352 0.063064 0.817651 O\n0.709352 0.936936 0.682349 O\n0.922031 0.747791 0.693644 O\n0.422031 0.252209 0.806356 O\n0.077969 0.252209 0.306356 O\n0.577969 0.747791 0.193644 O\n0.830272 0.354196 0.096886 O\n0.330272 0.645804 0.403114 O\n0.169728 0.645804 0.903114 O\n0.669728 0.354196 0.596886 O\n0.128431 0.488368 0.552676 O\n0.628431 0.511632 0.947324 O\n0.871569 0.511632 0.447324 O\n0.371569 0.488368 0.052676 O\n0.006612 0.367021 0.750538 O\n0.506612 0.632979 0.749462 O\n0.993388 0.632979 0.249462 O\n0.493388 0.367021 0.250538 O\n0.239088 0.631300 0.693117 O\n0.739088 0.368700 0.806883 O\n0.760912 0.368700 0.306883 O\n0.260912 0.631300 0.193117 O\n0.957189 0.310095 0.927344 O\n0.457189 0.689905 0.572656 O\n0.042811 0.689905 0.072656 O\n0.542811 0.310095 0.427344 O\n0.027284 0.993986 0.278555 O\n0.527284 0.006014 0.221445 O\n0.972716 0.006014 0.721445 O\n0.472716 0.993986 0.778555 O\n0.811924 0.633890 0.560512 O\n0.311924 0.366110 0.939488 O\n0.188076 0.366110 0.439488 O\n0.688076 0.633890 0.060512 O\n0.114983 0.940247 0.103075 O\n0.614983 0.059753 0.396925 O\n0.885017 0.059753 0.896925 O\n0.385017 0.940247 0.603075 O\n0.137208 0.325471 0.082462 O\n0.637208 0.674529 0.417538 O\n0.862792 0.674529 0.917538 O\n0.362792 0.325471 0.582462 O\n0.098513 0.910140 0.463522 O\n0.598513 0.089860 0.036478 O\n0.901487 0.089860 0.536478 O\n0.401487 0.910140 0.963522 O\n","nsites":80,"nelements":4,"elements":["Li","In","P","O"],"chemical_system":"In-Li-O-P","density":3.645883625321344,"density_atomic":0.0820213976682861,"volume":975.3552399038466,"volume_molar":7.342158182130667,"formula_full":"Li12 In8 P12 O48","formula_reduced":"Li3In2(PO4)3","formula_anonymous":"A2B3C3D12","energy":-554.60316426,"energy_per_atom":-6.93253955325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-521.62716426,"band_gap":3.8766,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:08.103000Z","spacegroup":14},{"id":"mp-776402","created_at":"2022-09-04T14:47:19.156502Z","structure_string":"B80 H104\n1.0\n10.729184 0.000000 0.000000\n0.000000 10.861153 0.000000\n0.000000 0.000000 14.805902\nB H\n80 104\ndirect\n0.931981 0.991259 0.343551 B\n0.568019 0.991259 0.843551 B\n0.773425 0.986234 0.315296 B\n0.726575 0.986234 0.815296 B\n0.684325 0.976119 0.416562 B\n0.815675 0.976119 0.916562 B\n0.947847 0.966652 0.462673 B\n0.552153 0.966652 0.962673 B\n0.705195 0.943565 0.003168 B\n0.794805 0.943565 0.503168 B\n0.322064 0.943063 0.081559 B\n0.177936 0.943063 0.581559 B\n0.500313 0.852926 0.883156 B\n0.999687 0.852926 0.383156 B\n0.891250 0.851988 0.291722 B\n0.608750 0.851988 0.791722 B\n0.911808 0.809597 0.479870 B\n0.588192 0.809597 0.979870 B\n0.395701 0.767303 0.374001 B\n0.104299 0.767303 0.874001 B\n0.895701 0.732697 0.374001 B\n0.604299 0.732697 0.874001 B\n0.411808 0.690403 0.479870 B\n0.088192 0.690403 0.979870 B\n0.391250 0.648012 0.291722 B\n0.108750 0.648012 0.791722 B\n0.000313 0.647074 0.883156 B\n0.499687 0.647074 0.383156 B\n0.822064 0.556937 0.081559 B\n0.677936 0.556937 0.581559 B\n0.205195 0.556435 0.003168 B\n0.294805 0.556435 0.503168 B\n0.447847 0.533348 0.462673 B\n0.052153 0.533348 0.962673 B\n0.315675 0.523881 0.916562 B\n0.184325 0.523881 0.416562 B\n0.273425 0.513766 0.315296 B\n0.226575 0.513766 0.815296 B\n0.431981 0.508741 0.343551 B\n0.068019 0.508741 0.843551 B\n0.931981 0.491259 0.156449 B\n0.568019 0.491259 0.656449 B\n0.773425 0.486234 0.184704 B\n0.726575 0.486234 0.684704 B\n0.684325 0.476119 0.083438 B\n0.815675 0.476119 0.583438 B\n0.947847 0.466652 0.037327 B\n0.552153 0.466652 0.537327 B\n0.705195 0.443565 0.496832 B\n0.794805 0.443565 0.996832 B\n0.322064 0.443063 0.418441 B\n0.177936 0.443063 0.918441 B\n0.500313 0.352926 0.616844 B\n0.999687 0.352926 0.116844 B\n0.891250 0.351988 0.208278 B\n0.608750 0.351988 0.708278 B\n0.911808 0.309597 0.020130 B\n0.588192 0.309597 0.520130 B\n0.395701 0.267303 0.125999 B\n0.104299 0.267303 0.625999 B\n0.895701 0.232697 0.125999 B\n0.604299 0.232697 0.625999 B\n0.411808 0.190403 0.020130 B\n0.088192 0.190403 0.520130 B\n0.391250 0.148012 0.208278 B\n0.108750 0.148012 0.708278 B\n0.000313 0.147074 0.616844 B\n0.499687 0.147074 0.116844 B\n0.822064 0.056937 0.418441 B\n0.677936 0.056937 0.918441 B\n0.294805 0.056435 0.996832 B\n0.205195 0.056435 0.496832 B\n0.447847 0.033348 0.037327 B\n0.052153 0.033348 0.537327 B\n0.315675 0.023881 0.583438 B\n0.184325 0.023881 0.083438 B\n0.273425 0.013766 0.184704 B\n0.226575 0.013766 0.684704 B\n0.431981 0.008741 0.156449 B\n0.068019 0.008741 0.656449 B\n0.080154 0.989163 0.071437 H\n0.419846 0.989163 0.571437 H\n0.231234 0.962785 0.249246 H\n0.268766 0.962785 0.749246 H\n0.735506 0.961817 0.079701 H\n0.764494 0.961817 0.579701 H\n0.493979 0.941110 0.201681 H\n0.006021 0.941110 0.701681 H\n0.684077 0.908696 0.340291 H\n0.815923 0.908696 0.840291 H\n0.700543 0.878007 0.469905 H\n0.799457 0.878007 0.969905 H\n0.412159 0.873623 0.359346 H\n0.087841 0.873623 0.859346 H\n0.318998 0.834545 0.068793 H\n0.181002 0.834545 0.568793 H\n0.108419 0.833277 0.373175 H\n0.391581 0.833277 0.873175 H\n0.916540 0.828173 0.215059 H\n0.583460 0.828173 0.715059 H\n0.806950 0.768793 0.315287 H\n0.693050 0.768793 0.815287 H\n0.320976 0.760345 0.446152 H\n0.179024 0.760345 0.946152 H\n0.948592 0.751436 0.542927 H\n0.551408 0.751436 0.042927 H\n0.051408 0.748564 0.042927 H\n0.448592 0.748564 0.542927 H\n0.820976 0.739655 0.446152 H\n0.679024 0.739655 0.946152 H\n0.306950 0.731207 0.315287 H\n0.193050 0.731207 0.815287 H\n0.416540 0.671827 0.215059 H\n0.083460 0.671827 0.715059 H\n0.891581 0.666723 0.873175 H\n0.608419 0.666723 0.373175 H\n0.818998 0.665455 0.068793 H\n0.681002 0.665455 0.568793 H\n0.912159 0.626377 0.359346 H\n0.587841 0.626377 0.859346 H\n0.200543 0.621993 0.469905 H\n0.299457 0.621993 0.969905 H\n0.315923 0.591304 0.840291 H\n0.184077 0.591304 0.340291 H\n0.993979 0.558890 0.201681 H\n0.506021 0.558890 0.701681 H\n0.235506 0.538183 0.079701 H\n0.264494 0.538183 0.579701 H\n0.731234 0.537215 0.249246 H\n0.768766 0.537215 0.749246 H\n0.580154 0.510837 0.071437 H\n0.919846 0.510837 0.571437 H\n0.419846 0.489163 0.928563 H\n0.080154 0.489163 0.428563 H\n0.231234 0.462785 0.250754 H\n0.268766 0.462785 0.750754 H\n0.735506 0.461817 0.420299 H\n0.764494 0.461817 0.920299 H\n0.493979 0.441110 0.298319 H\n0.006021 0.441110 0.798319 H\n0.684077 0.408696 0.159709 H\n0.815923 0.408696 0.659709 H\n0.700543 0.378007 0.030095 H\n0.799457 0.378007 0.530095 H\n0.412159 0.373623 0.140654 H\n0.087841 0.373623 0.640654 H\n0.318998 0.334545 0.431207 H\n0.181002 0.334545 0.931207 H\n0.391581 0.333277 0.626825 H\n0.108419 0.333277 0.126825 H\n0.916540 0.328173 0.284941 H\n0.583460 0.328173 0.784941 H\n0.806950 0.268793 0.184713 H\n0.693050 0.268793 0.684713 H\n0.320976 0.260345 0.053848 H\n0.179024 0.260345 0.553848 H\n0.551408 0.251436 0.457073 H\n0.948592 0.251436 0.957073 H\n0.448592 0.248564 0.957073 H\n0.051408 0.248564 0.457073 H\n0.820976 0.239655 0.053848 H\n0.679024 0.239655 0.553848 H\n0.306950 0.231207 0.184713 H\n0.193050 0.231207 0.684713 H\n0.416540 0.171827 0.284941 H\n0.083460 0.171827 0.784941 H\n0.891581 0.166723 0.626825 H\n0.608419 0.166723 0.126825 H\n0.818998 0.165455 0.431207 H\n0.681002 0.165455 0.931207 H\n0.912159 0.126377 0.140654 H\n0.587841 0.126377 0.640654 H\n0.299457 0.121993 0.530095 H\n0.200543 0.121993 0.030095 H\n0.315923 0.091304 0.659709 H\n0.184077 0.091304 0.159709 H\n0.993979 0.058890 0.298319 H\n0.506021 0.058890 0.798319 H\n0.264494 0.038183 0.920299 H\n0.235506 0.038183 0.420299 H\n0.768766 0.037215 0.750754 H\n0.731234 0.037215 0.250754 H\n0.919846 0.010837 0.928563 H\n0.580154 0.010837 0.428563 H\n","nsites":184,"nelements":2,"elements":["B","H"],"chemical_system":"B-H","density":0.9332791798062577,"density_atomic":0.10664495802982278,"volume":1725.3511408251034,"volume_molar":5.6469062122148665,"formula_full":"B80 H104","formula_reduced":"B10H13","formula_anonymous":"A10B13","energy":-920.6135527599998,"energy_per_atom":-5.0033345258695645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-901.99755276,"band_gap":3.206,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.648000Z","spacegroup":61},{"id":"mp-561290","created_at":"2022-09-04T14:47:22.442071Z","structure_string":"K8 Bi4 F20\n1.0\n6.709821 0.000000 0.000000\n0.000000 7.567113 0.000000\n0.000000 0.000000 11.611229\nK Bi F\n8 4 20\ndirect\n0.992841 0.001135 0.330728 K\n0.992841 0.498865 0.330728 K\n0.492841 0.501135 0.169272 K\n0.507159 0.498865 0.830728 K\n0.007159 0.501135 0.669272 K\n0.507159 0.001135 0.830728 K\n0.492841 0.998865 0.169272 K\n0.007159 0.998865 0.669272 K\n0.062436 0.250000 0.954970 Bi\n0.437564 0.250000 0.454970 Bi\n0.562436 0.750000 0.545030 Bi\n0.937564 0.750000 0.045030 Bi\n0.775088 0.750000 0.215364 F\n0.887870 0.454633 0.092937 F\n0.691834 0.250000 0.329465 F\n0.612130 0.454633 0.592937 F\n0.387870 0.545367 0.407063 F\n0.724912 0.750000 0.715364 F\n0.890938 0.750000 0.488565 F\n0.609062 0.750000 0.988565 F\n0.275088 0.250000 0.284636 F\n0.887870 0.045367 0.092937 F\n0.308166 0.750000 0.670535 F\n0.808166 0.250000 0.829465 F\n0.224912 0.250000 0.784636 F\n0.387870 0.954633 0.407063 F\n0.390938 0.250000 0.011435 F\n0.109062 0.250000 0.511435 F\n0.612130 0.045367 0.592937 F\n0.112130 0.954633 0.907063 F\n0.191834 0.750000 0.170535 F\n0.112130 0.545367 0.907063 F\n","nsites":32,"nelements":3,"elements":["K","Bi","F"],"chemical_system":"Bi-F-K","density":4.3057143913947495,"density_atomic":0.05427884953666184,"volume":589.5482360654324,"volume_molar":11.094820194986696,"formula_full":"K8 Bi4 F20","formula_reduced":"K2BiF5","formula_anonymous":"AB2C5","energy":-156.76521197,"energy_per_atom":-4.8989128740625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-147.52521197,"band_gap":4.7686,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.067000Z","spacegroup":62},{"id":"mp-1031931","created_at":"2022-09-04T14:47:19.106298Z","structure_string":"Y1 Mg6 B1 O8\n1.0\n8.896936 0.000000 0.000000\n0.000000 4.377725 0.000000\n0.000000 0.000000 4.377725\nY Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261738 0.000000 0.500000 Mg\n0.738262 0.000000 0.500000 Mg\n0.261738 0.500000 0.000000 Mg\n0.738262 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 B\n0.259970 0.000000 0.000000 O\n0.740030 0.000000 0.000000 O\n0.270948 0.500000 0.500000 O\n0.729052 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Y","Mg","B","O"],"chemical_system":"B-Mg-O-Y","density":3.637903508641468,"density_atomic":0.0938388254084175,"volume":170.50511800806038,"volume_molar":6.41753638090594,"formula_full":"Y1 Mg6 B1 O8","formula_reduced":"YMg6BO8","formula_anonymous":"ABC6D8","energy":-103.93645349,"energy_per_atom":-6.496028343125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.44045349,"band_gap":6.106400000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:00.134000Z","spacegroup":123},{"id":"mp-1516590","created_at":"2022-09-04T14:47:19.103684Z","structure_string":"Ba1 Sr1 Nb1 In1 O6\n1.0\n-0.000000 -4.177049 -4.177049\n4.177049 0.000000 -4.177049\n4.177049 -4.177049 0.000000\nBa Sr Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 In\n0.740810 0.259190 0.259190 O\n0.259190 0.740810 0.740810 O\n0.740810 0.259190 0.740810 O\n0.259190 0.740810 0.259190 O\n0.740810 0.740810 0.259190 O\n0.259190 0.259190 0.740810 O\n","nsites":10,"nelements":5,"elements":["Ba","Sr","Nb","In","O"],"chemical_system":"Ba-In-Nb-O-Sr","density":6.022727792672473,"density_atomic":0.068605872934363,"volume":145.76011604090013,"volume_molar":8.777879359922347,"formula_full":"Ba1 Sr1 Nb1 In1 O6","formula_reduced":"BaSrNbInO6","formula_anonymous":"ABCDE6","energy":-75.59360894,"energy_per_atom":-7.559360893999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.47160894,"band_gap":3.3943,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:03.429000Z","spacegroup":216},{"id":"mp-27669","created_at":"2022-09-04T14:47:21.547977Z","structure_string":"H8 S24 N8\n1.0\n13.192363 0.000000 0.000000\n0.000000 8.510500 0.000000\n0.000000 4.834932 7.987947\nH S N\n8 24 8\ndirect\n0.460233 0.715727 0.923740 H\n0.460233 0.284273 0.576260 H\n0.539767 0.284273 0.076260 H\n0.539767 0.715727 0.423740 H\n0.075671 0.781390 0.632910 H\n0.075671 0.218610 0.867090 H\n0.924329 0.218610 0.367090 H\n0.924329 0.781390 0.132910 H\n0.405283 0.792630 0.538313 S\n0.405283 0.207370 0.961687 S\n0.594717 0.207370 0.461687 S\n0.594717 0.792630 0.038313 S\n0.307460 0.574119 0.619108 S\n0.307460 0.425881 0.880892 S\n0.692540 0.425881 0.380892 S\n0.692540 0.574119 0.119108 S\n0.391778 0.641289 0.183522 S\n0.391778 0.358711 0.316478 S\n0.608222 0.358711 0.816478 S\n0.608222 0.641289 0.683522 S\n0.843135 0.924605 0.690476 S\n0.843135 0.075395 0.809524 S\n0.156865 0.075395 0.309524 S\n0.156865 0.924605 0.190476 S\n0.940636 0.705619 0.817969 S\n0.940636 0.294381 0.682031 S\n0.059364 0.294381 0.182031 S\n0.059364 0.705619 0.317969 S\n0.143625 0.858918 0.819850 S\n0.143625 0.141082 0.680150 S\n0.856375 0.141082 0.180150 S\n0.856375 0.858918 0.319850 S\n0.475918 0.732231 0.022622 N\n0.475918 0.267769 0.477378 N\n0.524082 0.267769 0.977378 N\n0.524082 0.732231 0.522622 N\n0.060066 0.763615 0.747876 N\n0.060066 0.236385 0.752124 N\n0.939934 0.236385 0.252124 N\n0.939934 0.763615 0.247876 N\n","nsites":40,"nelements":3,"elements":["H","S","N"],"chemical_system":"H-N-S","density":1.6472847420909973,"density_atomic":0.044601262049317324,"volume":896.8356087271806,"volume_molar":13.502175685838413,"formula_full":"H8 S24 N8","formula_reduced":"HS3N","formula_anonymous":"ABC3","energy":-194.19602157,"energy_per_atom":-4.85490053925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.87602157,"band_gap":3.0362,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:02.841000Z","spacegroup":13},{"id":"mp-1201772","created_at":"2022-09-04T14:47:24.559055Z","structure_string":"Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n","nsites":100,"nelements":6,"elements":["Mo","H","C","S","Br","O"],"chemical_system":"Br-C-H-Mo-O-S","density":1.989252545245245,"density_atomic":0.06745039273787136,"volume":1482.5710561630729,"volume_molar":8.92825158691589,"formula_full":"Mo4 H48 C16 S8 Br8 O16","formula_reduced":"MoH12C4S2(BrO2)2","formula_anonymous":"AB2C2D4E4F12","energy":-537.0475916600001,"energy_per_atom":-5.370475916600001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-508.9755916600001,"band_gap":2.5453,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:01.489000Z","spacegroup":14},{"id":"mp-1208207","created_at":"2022-09-04T14:47:19.147368Z","structure_string":"Ti2 Cr4 O10\n1.0\n0.000046 -5.083759 0.000004\n-4.639836 -2.541838 1.880986\n-0.001712 0.000006 -7.243621\nTi Cr O\n2 4 10\ndirect\n0.999998 0.000009 0.000011 Ti\n0.999992 0.000005 0.500011 Ti\n0.616902 0.752931 0.285602 Cr\n0.630169 0.752934 0.785603 Cr\n0.383083 0.247051 0.714383 Cr\n0.369863 0.247050 0.214383 Cr\n0.192054 0.000028 0.750014 O\n0.807941 0.999985 0.249996 O\n0.037768 0.628334 0.848318 O\n0.962243 0.371665 0.151694 O\n0.666086 0.371659 0.651681 O\n0.333902 0.628340 0.348326 O\n0.745996 0.838114 0.554517 O\n0.253991 0.161891 0.445473 O\n0.584105 0.161877 0.945474 O\n0.415907 0.838125 0.054515 O\n","nsites":16,"nelements":3,"elements":["Ti","Cr","O"],"chemical_system":"Cr-O-Ti","density":4.506202882319754,"density_atomic":0.09363385774398178,"volume":170.8783594471561,"volume_molar":6.4315845839290615,"formula_full":"Ti2 Cr4 O10","formula_reduced":"TiCr2O5","formula_anonymous":"AB2C5","energy":-147.57070257,"energy_per_atom":-9.223168910625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-132.70470257,"band_gap":1.0709999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:07.217000Z","spacegroup":15},{"id":"mp-1046402","created_at":"2022-09-04T14:47:18.991654Z","structure_string":"Sr4 Mn4 Zn4 P8 O32\n1.0\n-1.464135 6.428361 -2.465700\n-10.839943 0.060236 2.246199\n3.901310 6.367981 5.953337\nSr Mn Zn P O\n4 4 4 8 32\ndirect\n0.751738 0.401164 0.046963 Sr\n0.751759 0.901167 0.046937 Sr\n0.248239 0.598856 0.953046 Sr\n0.248258 0.098829 0.953054 Sr\n0.277661 0.466544 0.558383 Mn\n0.722334 0.033437 0.441618 Mn\n0.277620 0.966498 0.558387 Mn\n0.722402 0.533511 0.441598 Mn\n0.730732 0.324136 0.645029 Zn\n0.730727 0.824136 0.645015 Zn\n0.269274 0.675863 0.354985 Zn\n0.269268 0.175865 0.354974 Zn\n0.193745 0.418623 0.224829 P\n0.193737 0.918635 0.224836 P\n0.806260 0.581364 0.775169 P\n0.806256 0.081382 0.775172 P\n0.720534 0.230176 0.298545 P\n0.720535 0.730176 0.298536 P\n0.279469 0.769823 0.701460 P\n0.279463 0.269822 0.701455 P\n0.649303 0.550483 0.904643 O\n0.649322 0.050480 0.904636 O\n0.350681 0.449519 0.095363 O\n0.350686 0.949517 0.095356 O\n0.259112 0.274619 0.213744 O\n0.259105 0.774623 0.213757 O\n0.740899 0.725378 0.786246 O\n0.740884 0.225384 0.786257 O\n0.025676 0.552361 0.777134 O\n0.025674 0.052364 0.777131 O\n0.974324 0.447638 0.222872 O\n0.974319 0.947637 0.222875 O\n0.420204 0.369623 0.697857 O\n0.420204 0.869628 0.697862 O\n0.579796 0.630373 0.302141 O\n0.579797 0.130370 0.302133 O\n0.174033 0.785470 0.580936 O\n0.174021 0.285455 0.580936 O\n0.825976 0.214541 0.419061 O\n0.825970 0.714533 0.419063 O\n0.128793 0.802284 0.866957 O\n0.128785 0.302288 0.866963 O\n0.871214 0.197717 0.133038 O\n0.871211 0.697707 0.133040 O\n0.191333 0.513693 0.384143 O\n0.191324 0.013701 0.384147 O\n0.808675 0.486303 0.615852 O\n0.808667 0.986307 0.615861 O\n0.586579 0.371740 0.359338 O\n0.586584 0.871736 0.359342 O\n0.413418 0.628263 0.640656 O\n0.413417 0.128258 0.640666 O\n","nsites":52,"nelements":5,"elements":["Sr","Mn","Zn","P","O"],"chemical_system":"Mn-O-P-Sr-Zn","density":3.9901248946325905,"density_atomic":0.07850478761653636,"volume":662.3799844411865,"volume_molar":7.671049044060451,"formula_full":"Sr4 Mn4 Zn4 P8 O32","formula_reduced":"SrMnZn(PO4)2","formula_anonymous":"ABCD2E8","energy":-392.81947884,"energy_per_atom":-7.554220746923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-364.16347884,"band_gap":3.2141,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:05.368000Z","spacegroup":2},{"id":"mp-1521259","created_at":"2022-09-04T14:47:21.887181Z","structure_string":"Sr4 Ca4 Y4 Bi4 O24\n1.0\n8.476323 0.000000 0.000000\n0.000000 8.466216 0.000000\n0.000000 0.000000 8.478243\nSr Ca Y Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.252256 0.250331 0.249926 Y\n0.747744 0.749669 0.249926 Y\n0.747744 0.250331 0.750074 Y\n0.252256 0.749669 0.750074 Y\n0.747435 0.749701 0.750190 Bi\n0.252565 0.250299 0.750190 Bi\n0.252565 0.749701 0.249810 Bi\n0.747435 0.250299 0.249810 Bi\n0.992747 0.205558 0.286423 O\n0.007253 0.794442 0.286423 O\n0.007253 0.205558 0.713577 O\n0.992747 0.794442 0.713577 O\n0.286499 0.993517 0.203271 O\n0.286499 0.006483 0.796729 O\n0.713501 0.006483 0.203271 O\n0.713501 0.993517 0.796729 O\n0.202610 0.283962 0.993474 O\n0.797390 0.283962 0.006526 O\n0.202610 0.716038 0.006526 O\n0.797390 0.716038 0.993474 O\n0.506780 0.305930 0.204117 O\n0.493220 0.694070 0.204117 O\n0.493220 0.305930 0.795883 O\n0.506780 0.694070 0.795883 O\n0.215157 0.506844 0.299886 O\n0.215157 0.493156 0.700114 O\n0.784843 0.493156 0.299886 O\n0.784843 0.506844 0.700114 O\n0.307622 0.206523 0.507579 O\n0.692378 0.206523 0.492421 O\n0.307622 0.793477 0.492421 O\n0.692378 0.793477 0.507579 O\n","nsites":40,"nelements":5,"elements":["Sr","Ca","Y","Bi","O"],"chemical_system":"Bi-Ca-O-Sr-Y","density":5.6941362906662025,"density_atomic":0.06574417640084297,"volume":608.4189077998263,"volume_molar":9.15996075954004,"formula_full":"Sr4 Ca4 Y4 Bi4 O24","formula_reduced":"SrCaYBiO6","formula_anonymous":"ABCDE6","energy":-285.94353751,"energy_per_atom":-7.14858843775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.45553751,"band_gap":2.0519,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.126000Z","spacegroup":16},{"id":"mp-1234752","created_at":"2022-09-04T14:47:22.280811Z","structure_string":"Ba10 Mg1 As6 Cl2 O24\n1.0\n11.043774 -0.282872 0.000000\n-5.771266 9.725564 0.000000\n0.000000 0.000000 7.817855\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.665407 0.337859 0.498965 Ba\n0.350693 0.637531 0.483442 Ba\n0.994821 0.260014 0.250000 Ba\n0.350693 0.637531 0.016558 Ba\n0.760022 0.744661 0.250000 Ba\n0.256643 0.987076 0.250000 Ba\n0.700285 0.971601 0.750000 Ba\n0.952620 0.751278 0.750000 Ba\n0.665407 0.337859 0.001035 Ba\n0.238286 0.234908 0.750000 Ba\n0.258178 0.787494 0.750000 Mg\n0.978646 0.601782 0.250000 As\n0.595452 0.612618 0.750000 As\n0.431844 0.043038 0.750000 As\n0.401119 0.351976 0.250000 As\n0.023929 0.420647 0.750000 As\n0.627417 0.030247 0.250000 As\n0.990769 0.002157 0.000890 Cl\n0.990769 0.002157 0.499110 Cl\n0.648606 0.718986 0.928680 O\n0.319022 0.446174 0.250000 O\n0.356119 0.247990 0.427680 O\n0.412888 0.503744 0.750000 O\n0.091565 0.385155 0.571995 O\n0.685703 0.526035 0.750000 O\n0.840928 0.336172 0.750000 O\n0.092008 0.601304 0.750000 O\n0.586877 0.464018 0.250000 O\n0.736463 0.090285 0.071477 O\n0.091565 0.385155 0.928005 O\n0.880071 0.420528 0.250000 O\n0.428605 0.782326 0.750000 O\n0.923366 0.656532 0.075472 O\n0.923366 0.656532 0.424528 O\n0.460470 0.210863 0.750000 O\n0.356119 0.247990 0.072320 O\n0.736463 0.090285 0.428523 O\n0.159920 0.669803 0.250000 O\n0.297066 0.939353 0.915183 O\n0.520494 0.849493 0.250000 O\n0.297066 0.939353 0.584817 O\n0.648606 0.718986 0.571320 O\n0.536145 0.116755 0.250000 O\n","nsites":43,"nelements":5,"elements":["Ba","Mg","As","Cl","O"],"chemical_system":"As-Ba-Cl-Mg-O","density":4.622591462970444,"density_atomic":0.05199963181741605,"volume":826.9289319390558,"volume_molar":11.581121922449892,"formula_full":"Ba10 Mg1 As6 Cl2 O24","formula_reduced":"Ba10MgAs6(ClO12)2","formula_anonymous":"AB2C6D10E24","energy":-285.34445845,"energy_per_atom":-6.635917638372093,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-267.62845845,"band_gap":2.8463,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.639000Z","spacegroup":6},{"id":"mp-551886","created_at":"2022-09-04T14:47:21.852082Z","structure_string":"Na4 C1 O4\n1.0\n4.738546 0.000000 0.000000\n0.000000 4.738546 0.000000\n0.000000 0.000000 4.738546\nNa C O\n4 1 4\ndirect\n0.219098 0.219098 0.780902 Na\n0.219098 0.780902 0.219098 Na\n0.780902 0.780902 0.780902 Na\n0.780902 0.219098 0.219098 Na\n0.500000 0.500000 0.500000 C\n0.322833 0.322833 0.322833 O\n0.677167 0.322833 0.677167 O\n0.322833 0.677167 0.677167 O\n0.677167 0.677167 0.322833 O\n","nsites":9,"nelements":3,"elements":["Na","C","O"],"chemical_system":"C-Na-O","density":2.6214328366981348,"density_atomic":0.08458769810219448,"volume":106.39845038845561,"volume_molar":7.119404943168404,"formula_full":"Na4 C1 O4","formula_reduced":"Na4CO4","formula_anonymous":"AB4C4","energy":-48.33917552999999,"energy_per_atom":-5.371019503333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.59117553,"band_gap":2.0144,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:03.715000Z","spacegroup":215}]}