{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_stable&page=107","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_stable&page=105","results":[{"id":"mp-766340","created_at":"2022-09-04T14:41:54.525117Z","structure_string":"Ba8 Ca4 I24\n1.0\n7.697660 0.000000 0.000000\n0.000000 8.536413 0.000000\n0.000000 0.000000 28.207745\nBa Ca I\n8 4 24\ndirect\n0.000000 0.250000 0.049072 Ba\n0.000000 0.750000 0.284041 Ba\n0.000000 0.250000 0.715959 Ba\n0.000000 0.750000 0.950928 Ba\n0.500000 0.250000 0.215959 Ba\n0.500000 0.250000 0.549072 Ba\n0.500000 0.750000 0.784041 Ba\n0.500000 0.750000 0.450928 Ba\n0.000000 0.250000 0.382115 Ca\n0.000000 0.750000 0.617885 Ca\n0.500000 0.250000 0.882115 Ca\n0.500000 0.750000 0.117885 Ca\n0.251582 0.589388 0.041539 I\n0.251582 0.089388 0.958461 I\n0.269239 0.590907 0.198302 I\n0.269239 0.090907 0.801698 I\n0.229591 0.553861 0.372388 I\n0.229591 0.053861 0.627612 I\n0.270409 0.553861 0.872388 I\n0.270409 0.053861 0.127612 I\n0.230761 0.090907 0.301698 I\n0.230761 0.590907 0.698302 I\n0.248418 0.089388 0.458461 I\n0.248418 0.589388 0.541539 I\n0.751582 0.410612 0.458461 I\n0.751582 0.910612 0.541539 I\n0.769239 0.409093 0.301698 I\n0.769239 0.909093 0.698302 I\n0.729591 0.446139 0.127612 I\n0.729591 0.946139 0.872388 I\n0.770409 0.446139 0.627612 I\n0.770409 0.946139 0.372388 I\n0.730761 0.909093 0.198302 I\n0.730761 0.409093 0.801698 I\n0.748418 0.910612 0.041539 I\n0.748418 0.410612 0.958461 I\n","nsites":36,"nelements":3,"elements":["Ba","Ca","I"],"chemical_system":"Ba-Ca-I","density":3.856407742104963,"density_atomic":0.01942227006329974,"volume":1853.5423450848564,"volume_molar":31.006369185337498,"formula_full":"Ba8 Ca4 I24","formula_reduced":"Ba2CaI6","formula_anonymous":"AB2C6","energy":-130.56396528,"energy_per_atom":-3.626776813333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-121.46796528,"band_gap":3.8212,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0047627,"is_theoretical":true,"updated_at":"2021-11-28T01:35:30.847000Z","spacegroup":60},{"id":"mp-31407","created_at":"2022-09-04T14:41:54.528348Z","structure_string":"Ba10 In8 Bi10\n1.0\n10.788583 0.000000 0.000000\n0.000000 10.788583 0.000000\n0.000000 0.000000 9.155393\nBa In Bi\n10 8 10\ndirect\n0.000000 0.000000 0.198468 Ba\n0.500000 0.500000 0.698468 Ba\n0.189990 0.605294 0.374172 Ba\n0.605294 0.810010 0.374172 Ba\n0.394706 0.189990 0.374172 Ba\n0.810010 0.394706 0.374172 Ba\n0.689990 0.894706 0.874172 Ba\n0.310010 0.105294 0.874172 Ba\n0.894706 0.310010 0.874172 Ba\n0.105294 0.689990 0.874172 Ba\n0.684435 0.572142 0.031027 In\n0.315565 0.427858 0.031027 In\n0.427858 0.684435 0.031027 In\n0.572142 0.315565 0.031027 In\n0.927858 0.815565 0.531027 In\n0.815565 0.072142 0.531027 In\n0.184435 0.927858 0.531027 In\n0.072142 0.184435 0.531027 In\n0.000000 0.000000 0.812152 Bi\n0.500000 0.500000 0.312152 Bi\n0.890266 0.690386 0.192591 Bi\n0.109734 0.309614 0.192591 Bi\n0.309614 0.890266 0.192591 Bi\n0.690386 0.109734 0.192591 Bi\n0.809614 0.609734 0.692591 Bi\n0.609734 0.190386 0.692591 Bi\n0.390266 0.809614 0.692591 Bi\n0.190386 0.390266 0.692591 Bi\n","nsites":28,"nelements":3,"elements":["Ba","In","Bi"],"chemical_system":"Ba-Bi-In","density":6.827753035215075,"density_atomic":0.026275574828069692,"volume":1065.6284470735209,"volume_molar":22.919158950489116,"formula_full":"Ba10 In8 Bi10","formula_reduced":"Ba5In4Bi5","formula_anonymous":"A4B5C5","energy":-98.18781824,"energy_per_atom":-3.506707794285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.18781824,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0164358,"is_theoretical":false,"updated_at":"2021-11-28T01:35:32.896000Z","spacegroup":104},{"id":"mp-1193129","created_at":"2022-09-04T14:41:54.529063Z","structure_string":"Lu2 Ni21 B6\n1.0\n-5.307109 -5.307109 -0.000000\n-5.307109 -0.000000 -5.307109\n0.000000 -5.307109 -5.307109\nLu Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 -0.000000 Ni\n0.838342 0.387219 0.387219 Ni\n0.387219 0.838342 0.387219 Ni\n0.387219 0.387219 0.838342 Ni\n0.387219 0.387219 0.387219 Ni\n0.161658 0.612781 0.612781 Ni\n0.612781 0.161658 0.612781 Ni\n0.612781 0.612781 0.161658 Ni\n0.612781 0.612781 0.612781 Ni\n0.662840 -0.000000 0.000000 Ni\n0.662840 -0.000000 0.337160 Ni\n0.662840 0.337160 -0.000000 Ni\n0.000000 0.662840 0.337160 Ni\n-0.000000 0.662840 0.000000 Ni\n0.337160 0.662840 0.000000 Ni\n-0.000000 0.337160 0.662840 Ni\n0.337160 0.000000 0.662840 Ni\n-0.000000 0.000000 0.662840 Ni\n0.337160 0.000000 -0.000000 Ni\n0.000000 0.337160 -0.000000 Ni\n0.000000 -0.000000 0.337160 Ni\n0.727846 0.272154 0.272154 B\n0.727846 0.272154 0.727846 B\n0.727846 0.727846 0.272154 B\n0.272154 0.727846 0.727846 B\n0.272154 0.727846 0.272154 B\n0.272154 0.272154 0.727846 B\n","nsites":29,"nelements":3,"elements":["Lu","Ni","B"],"chemical_system":"B-Lu-Ni","density":9.15027117758372,"density_atomic":0.09700496868726353,"volume":298.95375868316336,"volume_molar":6.208074536279593,"formula_full":"Lu2 Ni21 B6","formula_reduced":"Lu2(Ni7B2)3","formula_anonymous":"A2B6C21","energy":-181.19397363,"energy_per_atom":-6.248068056206896,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-181.19397363,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0094536,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.848000Z","spacegroup":225},{"id":"mp-5677","created_at":"2022-09-04T14:41:54.532568Z","structure_string":"Tb1 Mn2 Si2\n1.0\n-1.952509 1.952509 5.167232\n1.952509 -1.952509 5.167232\n1.952509 1.952509 -5.167232\nTb Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.620789 0.620789 0.000000 Si\n0.379211 0.379211 0.000000 Si\n","nsites":5,"nelements":3,"elements":["Tb","Mn","Si"],"chemical_system":"Mn-Si-Tb","density":6.848438931998729,"density_atomic":0.06345501675313275,"volume":78.79597635994875,"volume_molar":9.490409219224876,"formula_full":"Tb1 Mn2 Si2","formula_reduced":"Tb(MnSi)2","formula_anonymous":"AB2C2","energy":-36.8125438,"energy_per_atom":-7.36250876,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.9545438,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.5162057,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.523000Z","spacegroup":139},{"id":"mp-1185426","created_at":"2022-09-04T14:41:54.538896Z","structure_string":"Lu3 Si1\n1.0\n4.541419 0.000000 0.000000\n0.000000 4.541419 0.000000\n0.000000 0.000000 4.541419\nLu Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Si\n","nsites":4,"nelements":2,"elements":["Lu","Si"],"chemical_system":"Lu-Si","density":9.803675071189396,"density_atomic":0.04270564381908651,"volume":93.66443500875809,"volume_molar":14.101510295715327,"formula_full":"Lu3 Si1","formula_reduced":"Lu3Si","formula_anonymous":"AB3","energy":-19.88524028,"energy_per_atom":-4.97131007,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.95624028,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1967054,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.292000Z","spacegroup":221},{"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-1182703","created_at":"2022-09-04T14:41:54.520482Z","structure_string":"Mg12 Fe4 C2 O47\n1.0\n9.901451 0.000000 0.000000\n1.722680 10.135003 0.000000\n2.029720 2.230258 10.096534\nMg Fe C O\n12 4 2 47\ndirect\n0.996967 0.227163 0.730284 Mg\n0.211744 0.715000 0.967123 Mg\n0.720004 0.984758 0.209393 Mg\n0.723331 0.207615 0.987344 Mg\n0.218332 0.974558 0.720676 Mg\n0.982914 0.720309 0.216550 Mg\n0.494374 0.719678 0.725703 Mg\n0.727930 0.731131 0.489879 Mg\n0.722612 0.481971 0.731717 Mg\n0.468406 0.235396 0.247794 Mg\n0.246790 0.246921 0.472411 Mg\n0.224966 0.466040 0.239226 Mg\n0.007578 0.005954 0.007221 Fe\n0.940870 0.500486 0.504455 Fe\n0.494099 0.489619 0.947341 Fe\n0.502237 0.944140 0.501810 Fe\n0.854126 0.854751 0.856423 C\n0.156846 0.163704 0.155313 C\n0.358593 0.613740 0.870088 O\n0.626705 0.879667 0.366472 O\n0.872090 0.360754 0.636870 O\n0.871930 0.631765 0.368911 O\n0.617099 0.354664 0.881627 O\n0.362837 0.867435 0.629771 O\n0.706630 0.439314 0.147351 O\n0.426321 0.179482 0.742373 O\n0.167949 0.728513 0.438867 O\n0.165608 0.429240 0.734901 O\n0.465375 0.712839 0.140361 O\n0.717585 0.168614 0.426733 O\n0.101844 0.420030 0.425265 O\n0.403785 0.406557 0.110301 O\n0.415308 0.106724 0.423818 O\n0.858984 0.612056 0.615366 O\n0.618181 0.605781 0.865585 O\n0.623293 0.860928 0.613524 O\n0.113933 0.892912 0.893273 O\n0.864847 0.866080 0.088744 O\n0.871215 0.089985 0.870606 O\n0.874190 0.104935 0.107930 O\n0.127178 0.150438 0.931744 O\n0.126516 0.933352 0.143859 O\n0.158516 0.151408 0.638545 O\n0.142785 0.629878 0.138842 O\n0.600059 0.135900 0.138473 O\n0.913911 0.914304 0.406764 O\n0.899581 0.374614 0.901705 O\n0.410262 0.890883 0.893502 O\n0.601829 0.598389 0.604872 O\n0.376557 0.378620 0.341083 O\n0.863180 0.779704 0.781632 O\n0.837656 0.793750 0.988412 O\n0.840218 0.990009 0.799450 O\n0.178438 0.236335 0.226341 O\n0.147783 0.224833 0.028577 O\n0.145739 0.033989 0.215580 O\n0.276920 0.711001 0.484490 O\n0.698242 0.488959 0.244614 O\n0.513556 0.257321 0.691062 O\n0.462489 0.696676 0.260652 O\n0.715224 0.270871 0.469338 O\n0.272345 0.483484 0.693780 O\n0.968302 0.975090 0.467012 O\n0.948776 0.448124 0.954146 O\n0.475209 0.950563 0.945825 O\n","nsites":65,"nelements":4,"elements":["Mg","Fe","C","O"],"chemical_system":"C-Fe-Mg-O","density":2.1158821357065194,"density_atomic":0.06415319944660115,"volume":1013.1996620699126,"volume_molar":9.387124589183765,"formula_full":"Mg12 Fe4 C2 O47","formula_reduced":"Mg12Fe4C2O47","formula_anonymous":"A2B4C12D47","energy":-375.62045041,"energy_per_atom":-5.778776160153846,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-359.02945041,"band_gap":0.2441999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":31.9984105,"is_theoretical":true,"updated_at":"2021-11-28T01:35:30.472000Z","spacegroup":1},{"id":"mp-1208840","created_at":"2022-09-04T14:41:54.563441Z","structure_string":"Sr2 Ho1 Cu2 Bi2 O8\n1.0\n-1.888970 1.888970 15.309421\n1.888970 -1.888970 15.309421\n1.888970 1.888970 -15.309421\nSr Ho Cu Bi O\n2 1 2 2 8\ndirect\n0.114848 0.114848 0.000000 Sr\n0.885152 0.885152 0.000000 Sr\n0.000000 0.000000 0.000000 Ho\n0.448854 0.448854 0.000000 Cu\n0.551146 0.551146 0.000000 Cu\n0.295495 0.295495 0.000000 Bi\n0.704505 0.704505 0.000000 Bi\n0.548028 0.048028 0.500000 O\n0.451972 0.951972 0.500000 O\n0.048028 0.548028 0.500000 O\n0.951972 0.451972 0.500000 O\n0.199528 0.199528 0.000000 O\n0.800472 0.800472 0.000000 O\n0.365013 0.365013 0.000000 O\n0.634987 0.634987 0.000000 O\n","nsites":15,"nelements":5,"elements":["Sr","Ho","Cu","Bi","O"],"chemical_system":"Bi-Cu-Ho-O-Sr","density":7.699867510279,"density_atomic":0.06864712927260622,"volume":218.50877318457339,"volume_molar":8.772603929416094,"formula_full":"Sr2 Ho1 Cu2 Bi2 O8","formula_reduced":"Sr2HoCu2(BiO4)2","formula_anonymous":"AB2C2D2E8","energy":-95.93976801,"energy_per_atom":-6.395984533999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.44376801,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.61e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:31.114000Z","spacegroup":139},{"id":"mp-802184","created_at":"2022-09-04T14:41:54.597574Z","structure_string":"Li4 Mn2 O4 F2\n1.0\n-5.082266 0.000000 0.000000\n1.373501 -4.900621 0.000000\n-0.686750 2.450311 4.575592\nLi Mn O F\n4 2 4 2\ndirect\n0.500000 0.000657 0.998687 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.680118 0.639764 Li\n0.500000 0.321363 0.357273 Li\n0.000000 0.819579 0.360842 Mn\n0.000000 0.180421 0.639158 Mn\n0.234095 0.591654 0.344576 O\n0.765905 0.063770 0.344576 O\n0.765905 0.408346 0.655424 O\n0.234366 0.937574 0.653062 O\n0.248526 0.244592 0.000000 F\n0.751474 0.755408 0.000000 F\n","nsites":12,"nelements":4,"elements":["Li","Mn","O","F"],"chemical_system":"F-Li-Mn-O","density":3.4917459147620775,"density_atomic":0.10529929064479522,"volume":113.96088165949237,"volume_molar":5.719070587393046,"formula_full":"Li4 Mn2 O4 F2","formula_reduced":"Li2MnO2F","formula_anonymous":"ABC2D2","energy":-45.95833463,"energy_per_atom":-3.8298612191666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.95033463,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9625258,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.699000Z","spacegroup":2},{"id":"mp-1100524","created_at":"2022-09-04T14:41:54.950046Z","structure_string":"Li9 Mn7 O16\n1.0\n5.100378 0.000000 0.000000\n-0.194616 6.072809 0.000000\n-1.934352 -2.379700 9.648273\nLi Mn O\n9 7 16\ndirect\n0.489760 0.739561 0.001241 Li\n0.252344 0.370181 0.750213 Li\n0.510240 0.260439 0.998759 Li\n0.243098 0.881221 0.753354 Li\n0.756902 0.118779 0.246646 Li\n0.747656 0.629819 0.249787 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.747785 0.630898 0.755377 Mn\n0.503273 0.249583 0.499618 Mn\n0.249936 0.861728 0.244353 Mn\n0.750064 0.138272 0.755647 Mn\n0.496727 0.750417 0.500382 Mn\n0.252215 0.369102 0.244623 Mn\n0.353787 0.038302 0.119058 O\n0.091810 0.719468 0.881453 O\n0.368739 0.561578 0.136336 O\n0.099689 0.173988 0.874146 O\n0.609349 0.419574 0.374046 O\n0.601932 0.918640 0.371873 O\n0.846625 0.814648 0.629086 O\n0.860422 0.301242 0.624074 O\n0.631261 0.438422 0.863664 O\n0.398068 0.081360 0.628127 O\n0.646213 0.961698 0.880942 O\n0.390651 0.580426 0.625954 O\n0.900311 0.826012 0.125854 O\n0.908190 0.280532 0.118547 O\n0.153375 0.185352 0.370914 O\n0.139578 0.698758 0.375926 O\n","nsites":32,"nelements":3,"elements":["Li","Mn","O"],"chemical_system":"Li-Mn-O","density":3.906418238707375,"density_atomic":0.10708001147437668,"volume":298.84195527619386,"volume_molar":5.6239634989589495,"formula_full":"Li9 Mn7 O16","formula_reduced":"Li9Mn7O16","formula_anonymous":"A7B9C16","energy":-228.80707354,"energy_per_atom":-7.150221048125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-206.13907354,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.0010659,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.542000Z","spacegroup":2},{"id":"mp-1112383","created_at":"2022-09-04T14:41:54.992859Z","structure_string":"K2 In1 Cu1 Cl6\n1.0\n0.000000 5.087141 5.087141\n5.087141 0.000000 5.087141\n5.087141 5.087141 0.000000\nK In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.746984 0.253016 0.253016 Cl\n0.253016 0.253016 0.746984 Cl\n0.253016 0.746984 0.746984 Cl\n0.253016 0.746984 0.253016 Cl\n0.746984 0.253016 0.746984 Cl\n0.746984 0.746984 0.253016 Cl\n","nsites":10,"nelements":4,"elements":["K","In","Cu","Cl"],"chemical_system":"Cl-Cu-In-K","density":2.959569387135689,"density_atomic":0.037979450681273945,"volume":263.3002800361875,"volume_molar":15.856313485253386,"formula_full":"K2 In1 Cu1 Cl6","formula_reduced":"K2InCuCl6","formula_anonymous":"ABC2D6","energy":-36.70982654,"energy_per_atom":-3.6709826540000003,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.02582654,"band_gap":0.0444999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0139821,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.311000Z","spacegroup":225},{"id":"mp-744434","created_at":"2022-09-04T14:41:50.795929Z","structure_string":"Y4 Ni4 H12 S4 O28\n1.0\n6.972635 0.000000 0.000000\n0.000000 7.368520 0.000000\n0.000000 0.000000 10.371135\nY Ni H S O\n4 4 12 4 28\ndirect\n0.234727 0.250000 0.800915 Y\n0.734727 0.250000 0.699085 Y\n0.765273 0.750000 0.199085 Y\n0.265273 0.750000 0.300915 Y\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.230315 0.250000 0.071802 H\n0.730315 0.250000 0.428198 H\n0.769685 0.750000 0.928198 H\n0.269685 0.750000 0.571802 H\n0.971253 0.952419 0.760632 H\n0.471253 0.547581 0.739368 H\n0.028747 0.452419 0.239368 H\n0.528747 0.047581 0.260632 H\n0.028747 0.047581 0.239368 H\n0.528747 0.452419 0.260632 H\n0.971253 0.547581 0.760632 H\n0.471253 0.952419 0.739368 H\n0.621365 0.250000 0.052830 S\n0.121365 0.250000 0.447170 S\n0.378635 0.750000 0.947170 S\n0.878635 0.750000 0.552830 S\n0.552128 0.250000 0.915673 O\n0.052128 0.250000 0.584327 O\n0.447872 0.750000 0.084327 O\n0.947872 0.750000 0.415673 O\n0.459546 0.250000 0.144802 O\n0.959546 0.250000 0.355198 O\n0.540454 0.750000 0.855198 O\n0.040454 0.750000 0.644802 O\n0.262100 0.915924 0.924606 O\n0.762100 0.584076 0.575394 O\n0.737900 0.415924 0.075394 O\n0.237900 0.084076 0.424606 O\n0.737900 0.084076 0.075394 O\n0.237900 0.415924 0.424606 O\n0.262100 0.584076 0.924606 O\n0.762100 0.915924 0.575394 O\n0.124931 0.250000 0.008706 O\n0.624931 0.250000 0.491294 O\n0.875069 0.750000 0.991294 O\n0.375069 0.750000 0.508706 O\n0.950615 0.066444 0.807558 O\n0.450615 0.433556 0.692442 O\n0.049385 0.566444 0.192442 O\n0.549385 0.933556 0.307558 O\n0.049385 0.933556 0.192442 O\n0.549385 0.566444 0.307558 O\n0.950615 0.433556 0.807558 O\n0.450615 0.066444 0.692442 O\n","nsites":52,"nelements":5,"elements":["Y","Ni","H","S","O"],"chemical_system":"H-Ni-O-S-Y","density":3.673347103308515,"density_atomic":0.09758877308533678,"volume":532.8481786990851,"volume_molar":6.17093603045293,"formula_full":"Y4 Ni4 H12 S4 O28","formula_reduced":"YNiH3SO7","formula_anonymous":"ABCD3E7","energy":-351.95087118,"energy_per_atom":-6.7682859842307685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.55087118,"band_gap":4.4271,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0018956,"is_theoretical":false,"updated_at":"2021-11-28T01:35:27.745000Z","spacegroup":62}]}