{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=70","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=68","results":[{"id":"mp-1226916","created_at":"2022-09-04T14:45:31.668374Z","structure_string":"Ce5 S8\n1.0\n0.000000 5.901263 5.901263\n5.901263 0.000000 5.901263\n5.901263 5.901263 0.000000\nCe S\n5 8\ndirect\n0.112679 0.629107 0.629107 Ce\n0.629107 0.112679 0.629107 Ce\n0.629107 0.629107 0.112679 Ce\n0.629107 0.629107 0.629107 Ce\n0.250000 0.250000 0.250000 Ce\n0.845587 0.384804 0.384804 S\n0.384804 0.845587 0.384804 S\n0.384804 0.384804 0.845587 S\n0.384804 0.384804 0.384804 S\n0.417612 0.860796 0.860796 S\n0.860796 0.417612 0.860796 S\n0.860796 0.860796 0.417612 S\n0.860796 0.860796 0.860796 S\n","nsites":13,"nelements":2,"elements":["Ce","S"],"chemical_system":"Ce-S","density":3.86670916299143,"density_atomic":0.031628489107963904,"volume":411.021846653012,"volume_molar":19.04024166138133,"formula_full":"Ce5 S8","formula_reduced":"Ce5S8","formula_anonymous":"A5B8","energy":-90.71891618,"energy_per_atom":-6.978378167692307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.69491618,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0124988,"is_theoretical":true,"updated_at":"2021-11-28T01:36:53.996000Z","spacegroup":216},{"id":"mp-1218045","created_at":"2022-09-04T14:45:31.473950Z","structure_string":"Ta4 Ti2 O12\n1.0\n3.430914 4.543560 0.000000\n-3.430914 4.543560 0.000000\n0.000000 3.109030 6.747848\nTa Ti O\n4 2 12\ndirect\n0.321072 0.321072 0.178514 Ta\n0.678928 0.678928 0.821486 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.346686 0.346686 0.652545 Ti\n0.653314 0.653314 0.347455 Ti\n0.228909 0.228909 0.970446 O\n0.567520 0.567520 0.641214 O\n0.905245 0.905245 0.297231 O\n0.432480 0.432480 0.358786 O\n0.771091 0.771091 0.029554 O\n0.094755 0.094755 0.702769 O\n0.959691 0.381408 0.328539 O\n0.299842 0.700158 0.000000 O\n0.618592 0.040309 0.671461 O\n0.381408 0.959691 0.328539 O\n0.700158 0.299842 0.000000 O\n0.040309 0.618592 0.671461 O\n","nsites":18,"nelements":3,"elements":["Ta","Ti","O"],"chemical_system":"O-Ta-Ti","density":7.984017199089771,"density_atomic":0.08556006751872916,"volume":210.37851560904608,"volume_molar":7.038494632652959,"formula_full":"Ta4 Ti2 O12","formula_reduced":"Ta2TiO6","formula_anonymous":"AB2C6","energy":-180.82798821,"energy_per_atom":-10.045999345,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-172.58398821,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.6326752,"is_theoretical":true,"updated_at":"2021-11-28T01:36:55.214000Z","spacegroup":12},{"id":"mp-1522757","created_at":"2022-09-04T14:45:31.495344Z","structure_string":"Ba1 Tb1 Eu1 Sn1 O6\n1.0\n-0.000000 -4.274538 -4.274538\n4.274538 0.000000 -4.274538\n4.274538 -4.274538 0.000000\nBa Tb Eu Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Sn\n0.759388 0.240612 0.240612 O\n0.240612 0.759388 0.759388 O\n0.759388 0.240612 0.759388 O\n0.240612 0.759388 0.240612 O\n0.759388 0.759388 0.240612 O\n0.240612 0.240612 0.759388 O\n","nsites":10,"nelements":5,"elements":["Ba","Tb","Eu","Sn","O"],"chemical_system":"Ba-Eu-O-Sn-Tb","density":7.047165621269067,"density_atomic":0.06401805239747949,"volume":156.20593919214136,"volume_molar":9.406941533630759,"formula_full":"Ba1 Tb1 Eu1 Sn1 O6","formula_reduced":"BaTbEuSnO6","formula_anonymous":"ABCDE6","energy":-79.61534345,"energy_per_atom":-7.961534345,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.49334345,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:37:06.207000Z","spacegroup":216},{"id":"mp-631344","created_at":"2022-09-04T14:45:31.516441Z","structure_string":"Na1 Os1 Se2\n1.0\n0.000000 3.310233 3.310233\n3.310233 0.000000 3.310233\n3.310233 3.310233 0.000000\nNa Os Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Os\n0.000000 0.000000 0.000000 Se\n0.750000 0.750000 0.750000 Se\n","nsites":4,"nelements":3,"elements":["Na","Os","Se"],"chemical_system":"Na-Os-Se","density":8.495342713608853,"density_atomic":0.05513841832980807,"volume":72.54469970600485,"volume_molar":10.921859825537295,"formula_full":"Na1 Os1 Se2","formula_reduced":"NaOsSe2","formula_anonymous":"ABC2","energy":-16.66326932,"energy_per_atom":-4.16581733,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.71926932,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1324585,"is_theoretical":true,"updated_at":"2021-11-28T01:37:00.621000Z","spacegroup":216},{"id":"mp-694922","created_at":"2022-09-04T14:45:31.524376Z","structure_string":"Ba2 La10 Ti2 Cr10 O36\n1.0\n5.561957 0.000000 0.000000\n2.726999 4.852031 0.000000\n0.216070 0.097223 27.429470\nBa La Ti Cr O\n2 10 2 10 36\ndirect\n0.999865 0.999018 0.125483 Ba\n0.336944 0.331392 0.955668 Ba\n0.669616 0.663400 0.039149 La\n0.330048 0.327925 0.210907 La\n0.997100 0.999593 0.376165 La\n0.665315 0.665591 0.542343 La\n0.660793 0.667279 0.292278 La\n0.331329 0.335325 0.708350 La\n0.331537 0.332636 0.459338 La\n0.006923 0.001844 0.871239 La\n0.997837 0.999932 0.625199 La\n0.665581 0.671559 0.792639 La\n0.999924 0.998161 0.999090 Ti\n0.660634 0.669080 0.167113 Ti\n0.330388 0.335412 0.334958 Cr\n0.332864 0.332952 0.084002 Cr\n0.001244 0.997272 0.252211 Cr\n0.666437 0.667108 0.666269 Cr\n0.666259 0.666876 0.417277 Cr\n0.333050 0.333552 0.583349 Cr\n0.999719 0.000043 0.500276 Cr\n0.997681 0.003532 0.748097 Cr\n0.667018 0.665790 0.914914 Cr\n0.338135 0.330238 0.831078 Cr\n0.523452 0.477764 0.127973 O\n0.655771 0.172847 0.037874 O\n0.520603 0.963598 0.118822 O\n0.159102 0.684006 0.045344 O\n0.235071 0.099517 0.293296 O\n0.027528 0.484290 0.135968 O\n0.320521 0.840831 0.205611 O\n0.118336 0.213500 0.041322 O\n0.187846 0.616954 0.281440 O\n0.819664 0.367180 0.218661 O\n0.908024 0.760970 0.458137 O\n0.709766 0.149404 0.304219 O\n0.948796 0.526765 0.363559 O\n0.771360 0.885097 0.212401 O\n0.857215 0.284981 0.446501 O\n0.476900 0.048524 0.387878 O\n0.574402 0.427848 0.624148 O\n0.381844 0.809740 0.470977 O\n0.618060 0.191165 0.529577 O\n0.426337 0.576244 0.375285 O\n0.523608 0.952597 0.612578 O\n0.141992 0.715840 0.553945 O\n0.234200 0.099850 0.789245 O\n0.049384 0.476224 0.637067 O\n0.285326 0.855692 0.695383 O\n0.093768 0.241564 0.541232 O\n0.181133 0.626438 0.779460 O\n0.807530 0.385399 0.719657 O\n0.856533 0.809355 0.959200 O\n0.715500 0.148782 0.801017 O\n0.967510 0.503875 0.864105 O\n0.758640 0.910152 0.706799 O\n0.853179 0.298707 0.950418 O\n0.499845 0.013171 0.876831 O\n0.364278 0.817011 0.966523 O\n0.440736 0.568613 0.870157 O\n","nsites":60,"nelements":5,"elements":["Ba","La","Ti","Cr","O"],"chemical_system":"Ba-Cr-La-O-Ti","density":6.405377354958606,"density_atomic":0.08105552822329647,"volume":740.2332859358899,"volume_molar":7.429648405238762,"formula_full":"Ba2 La10 Ti2 Cr10 O36","formula_reduced":"BaLa5TiCr5O18","formula_anonymous":"ABC5D5E18","energy":-536.76244283,"energy_per_atom":-8.946040713833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-492.04044283,"band_gap":1.9947,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":30.0004333,"is_theoretical":true,"updated_at":"2021-11-28T01:37:02.301000Z","spacegroup":1},{"id":"mp-1225627","created_at":"2022-09-04T14:45:31.535719Z","structure_string":"Er4 U1 S7\n1.0\n1.880173 6.369164 0.000000\n-1.880173 6.369164 0.000000\n0.000000 2.990231 11.156101\nEr U S\n4 1 7\ndirect\n0.700110 0.700110 0.187992 Er\n0.301064 0.301064 0.811282 Er\n0.116756 0.116756 0.577236 Er\n0.999710 0.999710 0.998149 Er\n0.884986 0.884986 0.423768 U\n0.041648 0.041648 0.213233 S\n0.958795 0.958795 0.784508 S\n0.341368 0.341368 0.050861 S\n0.659099 0.659099 0.949508 S\n0.739022 0.739022 0.652286 S\n0.255597 0.255597 0.348771 S\n0.501844 0.501844 0.502406 S\n","nsites":12,"nelements":3,"elements":["Er","U","S"],"chemical_system":"Er-S-U","density":7.032158016715497,"density_atomic":0.04491160436180883,"volume":267.1915236723175,"volume_molar":13.408874711946401,"formula_full":"Er4 U1 S7","formula_reduced":"Er4US7","formula_anonymous":"AB4C7","energy":-84.22225032,"energy_per_atom":-7.01852086,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.70125032,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0101085,"is_theoretical":true,"updated_at":"2021-11-28T01:37:07.002000Z","spacegroup":8},{"id":"mp-1023395","created_at":"2022-09-04T14:45:31.641252Z","structure_string":"Mg12 Al2 Sn2\n1.0\n5.308166 0.000000 0.000000\n0.000000 6.211164 0.000000\n0.000000 0.000000 10.820488\nMg Al Sn\n12 2 2\ndirect\n0.000000 0.249228 0.083697 Mg\n0.000000 0.750772 0.083697 Mg\n0.000000 0.000000 0.332632 Mg\n0.500000 0.747550 0.415182 Mg\n0.500000 0.252450 0.415182 Mg\n0.500000 0.000000 0.167148 Mg\n0.000000 0.749228 0.583697 Mg\n0.000000 0.250772 0.583697 Mg\n0.000000 0.500000 0.832632 Mg\n0.500000 0.247550 0.915182 Mg\n0.500000 0.752450 0.915182 Mg\n0.500000 0.500000 0.667148 Mg\n0.000000 0.500000 0.334970 Al\n0.000000 0.000000 0.834970 Al\n0.500000 0.500000 0.167493 Sn\n0.500000 0.000000 0.667493 Sn\n","nsites":16,"nelements":3,"elements":["Mg","Al","Sn"],"chemical_system":"Al-Mg-Sn","density":2.7138472550516535,"density_atomic":0.04484929725657953,"volume":356.75029440183147,"volume_molar":13.427503056620433,"formula_full":"Mg12 Al2 Sn2","formula_reduced":"Mg6AlSn","formula_anonymous":"ABC6","energy":-34.90844471,"energy_per_atom":-2.181777794375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.90844471,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.00235,"is_theoretical":true,"updated_at":"2021-11-28T01:37:00.884000Z","spacegroup":38},{"id":"mp-767165","created_at":"2022-09-04T14:45:31.509042Z","structure_string":"K8 Li4 V4 S16\n1.0\n4.260563 5.350080 0.000000\n-4.260563 5.350080 0.000000\n0.000000 1.536261 18.158526\nK Li V S\n8 4 4 16\ndirect\n0.842604 0.893921 0.927510 K\n0.893921 0.842604 0.427510 K\n0.318880 0.681199 0.750050 K\n0.499157 0.468903 0.502196 K\n0.681199 0.318880 0.250050 K\n0.468903 0.499157 0.002196 K\n0.103857 0.153212 0.572971 K\n0.153212 0.103857 0.072971 K\n0.886928 0.403836 0.784170 Li\n0.403836 0.886928 0.284170 Li\n0.596348 0.112472 0.716074 Li\n0.112472 0.596348 0.216074 Li\n0.809812 0.699800 0.644955 V\n0.699800 0.809812 0.144955 V\n0.300564 0.190573 0.854889 V\n0.190573 0.300564 0.354889 V\n0.825368 0.784147 0.756549 S\n0.597224 0.931480 0.590060 S\n0.784147 0.825368 0.256549 S\n0.931480 0.597224 0.090060 S\n0.335715 0.901528 0.913066 S\n0.901528 0.335715 0.413066 S\n0.712413 0.416369 0.653957 S\n0.416369 0.712413 0.153957 S\n0.582950 0.289615 0.847429 S\n0.289615 0.582950 0.347429 S\n0.098928 0.664384 0.586924 S\n0.664384 0.098928 0.086924 S\n0.069190 0.402759 0.909924 S\n0.216751 0.175212 0.743117 S\n0.402759 0.069190 0.409924 S\n0.175212 0.216751 0.243117 S\n","nsites":32,"nelements":4,"elements":["K","Li","V","S"],"chemical_system":"K-Li-S-V","density":2.120960792499198,"density_atomic":0.03865557367271146,"volume":827.8236993955182,"volume_molar":15.57897138194918,"formula_full":"K8 Li4 V4 S16","formula_reduced":"K2LiVS4","formula_anonymous":"ABC2D4","energy":-164.2145418,"energy_per_atom":-5.13170443125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-156.1665418,"band_gap":1.5185,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002373,"is_theoretical":true,"updated_at":"2021-11-28T01:37:05.062000Z","spacegroup":9},{"id":"mp-1173588","created_at":"2022-09-04T14:45:31.513265Z","structure_string":"Nb2 Fe2 Ni2 O8 F4\n1.0\n3.170242 0.000000 0.000000\n0.000000 7.142671 -2.019491\n0.000000 -7.449376 16.239853\nNb Fe Ni O F\n2 2 2 8 4\ndirect\n0.500000 0.438446 0.124491 Nb\n0.500000 0.560568 0.540284 Nb\n0.000000 0.004591 0.330208 Fe\n0.000000 0.049964 0.690011 Fe\n0.000000 0.961457 0.982043 Ni\n0.500000 0.497393 0.836717 Ni\n0.000000 0.690965 0.223815 O\n0.000000 0.274526 0.129269 O\n0.000000 0.738787 0.542766 O\n0.000000 0.321124 0.439548 O\n0.500000 0.204230 0.695307 O\n0.500000 0.815884 0.674391 O\n0.500000 0.177402 0.991759 O\n0.500000 0.793972 0.970452 O\n0.000000 0.669828 0.831225 F\n0.000000 0.312834 0.839663 F\n0.500000 0.639359 0.091437 F\n0.500000 0.348672 0.566614 F\n","nsites":18,"nelements":5,"elements":["Nb","Fe","Ni","O","F"],"chemical_system":"F-Fe-Nb-Ni-O","density":3.211050606544511,"density_atomic":0.056242582184152595,"volume":320.04220469578365,"volume_molar":10.707440032326344,"formula_full":"Nb2 Fe2 Ni2 O8 F4","formula_reduced":"NbFeNi(O2F)2","formula_anonymous":"ABCD2E4","energy":-132.47127246,"energy_per_atom":-7.3595151366666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.53327246,"band_gap":0.1684999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":13.9992653,"is_theoretical":true,"updated_at":"2021-11-28T01:36:58.736000Z","spacegroup":6},{"id":"mp-1187831","created_at":"2022-09-04T14:45:31.547166Z","structure_string":"Yb1 Eu3\n1.0\n-2.735784 2.735784 5.707684\n2.735784 -2.735784 5.707684\n2.735784 2.735784 -5.707684\nYb Eu\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n","nsites":4,"nelements":2,"elements":["Yb","Eu"],"chemical_system":"Eu-Yb","density":6.111801868038729,"density_atomic":0.023408655409029644,"volume":170.8769653833702,"volume_molar":25.726128454507567,"formula_full":"Yb1 Eu3","formula_reduced":"YbEu3","formula_anonymous":"AB3","energy":-32.27472049,"energy_per_atom":-8.0686801225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.27472049,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.1654159,"is_theoretical":true,"updated_at":"2021-11-28T01:37:05.625000Z","spacegroup":139},{"id":"mp-1233143","created_at":"2022-09-04T14:45:31.557413Z","structure_string":"Ca1 La4 Ni3 W1 O12\n1.0\n-3.998201 -3.996241 0.000000\n0.000000 0.000000 -8.861715\n4.020937 -4.019005 0.000000\nCa La Ni W O\n1 4 3 1 12\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.223758 0.000000 La\n0.000000 0.671600 0.500000 La\n0.500000 0.776242 0.000000 La\n0.000000 0.328400 0.500000 La\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 W\n0.000000 0.245707 0.000000 O\n0.500000 0.764585 0.500000 O\n0.232768 0.500000 0.271271 O\n0.726101 0.000000 0.776807 O\n0.233475 0.500000 0.729427 O\n0.725822 0.000000 0.222973 O\n0.000000 0.754293 0.000000 O\n0.500000 0.235415 0.500000 O\n0.767232 0.500000 0.728729 O\n0.273899 0.000000 0.223193 O\n0.766525 0.500000 0.270573 O\n0.274178 0.000000 0.777027 O\n","nsites":21,"nelements":5,"elements":["Ca","La","Ni","W","O"],"chemical_system":"Ca-La-Ni-O-W","density":6.69137981715209,"density_atomic":0.0737378491412722,"volume":284.79268441593285,"volume_molar":8.166960157004791,"formula_full":"Ca1 La4 Ni3 W1 O12","formula_reduced":"CaLa4Ni3WO12","formula_anonymous":"ABC3D4E12","energy":-161.04146740000002,"energy_per_atom":-7.6686413047619055,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.7364674,"band_gap":0.6376999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9925718,"is_theoretical":true,"updated_at":"2021-11-28T01:37:01.471000Z","spacegroup":47},{"id":"mp-778470","created_at":"2022-09-04T14:45:31.676748Z","structure_string":"Mn64 O96\n1.0\n8.495541 0.000000 0.000000\n0.000000 8.495541 0.000000\n0.000000 0.000000 26.161676\nMn O\n64 96\ndirect\n0.998065 0.248331 0.454025 Mn\n0.990590 0.251585 0.126137 Mn\n0.990143 0.234829 0.791564 Mn\n0.124227 0.867880 0.082750 Mn\n0.132120 0.875773 0.417250 Mn\n0.129362 0.870638 0.750000 Mn\n0.125362 0.125362 0.000000 Mn\n0.125761 0.623092 0.500873 Mn\n0.126595 0.619571 0.163842 Mn\n0.122941 0.620088 0.830575 Mn\n0.123092 0.374239 0.250873 Mn\n0.120088 0.377059 0.580575 Mn\n0.119571 0.373405 0.913842 Mn\n0.265171 0.490143 0.041564 Mn\n0.248415 0.490590 0.376137 Mn\n0.251669 0.498065 0.704025 Mn\n0.248331 0.998065 0.545975 Mn\n0.234829 0.990143 0.208436 Mn\n0.251585 0.990590 0.873863 Mn\n0.380429 0.873405 0.336158 Mn\n0.379912 0.877059 0.669425 Mn\n0.376908 0.874239 0.999127 Mn\n0.373405 0.119571 0.086158 Mn\n0.377059 0.120088 0.419425 Mn\n0.374638 0.625362 0.250000 Mn\n0.374239 0.123092 0.749127 Mn\n0.370638 0.370638 0.500000 Mn\n0.375773 0.367880 0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 Mn\n0.867880 0.124227 0.917250 Mn\n0.009857 0.765171 0.291564 Mn\n0.009410 0.748415 0.626137 Mn\n0.001935 0.751669 0.954025 Mn\n0.114591 0.638583 0.079232 O\n0.114321 0.639037 0.424098 O\n0.115618 0.632527 0.753734 O\n0.106060 0.387237 0.323005 O\n0.102956 0.397445 0.653513 O\n0.118725 0.356300 0.996541 O\n0.143700 0.618725 0.246541 O\n0.112763 0.606060 0.573005 O\n0.102555 0.602956 0.903513 O\n0.138432 0.888962 0.003721 O\n0.156015 0.856255 0.344722 O\n0.156487 0.858384 0.675432 O\n0.096952 0.148757 0.579525 O\n0.094457 0.140886 0.245395 O\n0.096902 0.133370 0.915047 O\n0.143745 0.843985 0.155278 O\n0.111038 0.861568 0.496279 O\n0.141616 0.843513 0.824568 O\n0.133370 0.096902 0.084953 O\n0.148757 0.096952 0.420475 O\n0.140886 0.094457 0.754605 O\n0.132527 0.384382 0.503734 O\n0.139037 0.385679 0.174098 O\n0.138583 0.385409 0.829232 O\n0.360963 0.885679 0.075902 O\n0.361417 0.885409 0.420768 O\n0.367473 0.884382 0.746266 O\n0.366630 0.596902 0.165047 O\n0.359114 0.594457 0.495395 O\n0.351243 0.596952 0.829525 O\n0.356255 0.343985 0.094722 O\n0.358384 0.343513 0.425432 O\n0.388962 0.361568 0.753721 O\n0.405543 0.640886 0.004605 O\n0.403098 0.633370 0.334953 O\n0.403048 0.648757 0.670475 O\n0.361568 0.388962 0.246279 O\n0.343513 0.358384 0.574568 O\n0.343985 0.356255 0.905278 O\n0.397445 0.102956 0.346487 O\n0.387237 0.106060 0.676995 O\n0.356300 0.118725 0.003459 O\n0.381275 0.856300 0.253459 O\n0.393940 0.887237 0.926995 O\n0.397044 0.897445 0.596487 O\n0.384382 0.132527 0.496266 O\n0.385409 0.138583 0.170768 O\n0.385679 0.139037 0.825902 O\n0.614321 0.860963 0.325902 O\n0.614591 0.861417 0.670768 O\n0.615618 0.867473 0.996266 O\n0.602956 0.102555 0.096487 O\n0.606060 0.112763 0.426995 O\n0.618725 0.143700 0.753459 O\n0.643700 0.881275 0.503459 O\n0.612763 0.893940 0.176995 O\n0.602555 0.897044 0.846487 O\n0.656487 0.641616 0.074568 O\n0.656015 0.643745 0.405278 O\n0.638432 0.611038 0.746279 O\n0.596952 0.351243 0.170475 O\n0.594457 0.359114 0.504605 O\n0.596902 0.366630 0.834953 O\n0.611038 0.638432 0.253721 O\n0.643745 0.656015 0.594722 O\n0.641616 0.656487 0.925432 O\n0.648757 0.403048 0.329525 O\n0.633370 0.403098 0.665047 O\n0.640886 0.405543 0.995395 O\n0.632527 0.115618 0.246266 O\n0.639037 0.114321 0.575902 O\n0.638583 0.114591 0.920768 O\n0.861417 0.614591 0.329232 O\n0.860963 0.614321 0.674098 O\n0.867473 0.615618 0.003734 O\n0.859114 0.905543 0.254605 O\n0.866630 0.903098 0.584953 O\n0.851243 0.903048 0.920475 O\n0.856255 0.156015 0.655278 O\n0.858384 0.156487 0.324568 O\n0.888962 0.138432 0.996279 O\n0.903048 0.851243 0.079525 O\n0.903098 0.866630 0.415047 O\n0.905543 0.859114 0.745395 O\n0.843513 0.141616 0.175432 O\n0.861568 0.111038 0.503721 O\n0.843985 0.143745 0.844722 O\n0.887237 0.393940 0.073005 O\n0.897445 0.397044 0.403513 O\n0.856300 0.381275 0.746541 O\n0.881275 0.643700 0.496541 O\n0.897044 0.602555 0.153513 O\n0.893940 0.612763 0.823005 O\n0.884382 0.367473 0.253734 O\n0.885409 0.361417 0.579232 O\n0.885679 0.360963 0.924098 O\n","nsites":160,"nelements":2,"elements":["Mn","O"],"chemical_system":"Mn-O","density":4.442862197149812,"density_atomic":0.08473685467648083,"volume":1888.1984776384302,"volume_molar":7.106873134472712,"formula_full":"Mn64 O96","formula_reduced":"Mn2O3","formula_anonymous":"A2B3","energy":-1370.9841826799998,"energy_per_atom":-8.56865114175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1198.28018268,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":255.9967776,"is_theoretical":true,"updated_at":"2021-11-28T01:37:04.790000Z","spacegroup":92}]}