{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=10225","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=10223","results":[{"id":"mp-1179800","created_at":"2022-09-04T14:40:05.588832Z","structure_string":"Rb2 W6 O18\n1.0\n3.761328 -6.543259 0.000000\n3.761328 6.543259 0.000000\n0.000000 0.000000 7.794461\nRb W O\n2 6 18\ndirect\n0.500000 0.500000 0.250000 Rb\n0.500000 0.500000 0.750000 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.000000 0.500000 0.241025 O\n0.000000 0.000000 0.750000 O\n0.500000 0.000000 0.741025 O\n0.500000 0.000000 0.258975 O\n0.000000 0.000000 0.250000 O\n0.000000 0.500000 0.758975 O\n0.289024 0.078767 0.500000 O\n0.710089 0.289012 0.000000 O\n0.921233 0.710976 0.000000 O\n0.710976 0.921233 0.500000 O\n0.710988 0.289911 0.500000 O\n0.289911 0.710988 0.000000 O\n0.284616 0.079286 0.000000 O\n0.078767 0.289024 0.000000 O\n0.715384 0.920714 0.000000 O\n0.289012 0.710089 0.500000 O\n0.920714 0.715384 0.500000 O\n0.079286 0.284616 0.500000 O\n","nsites":26,"nelements":3,"elements":["Rb","W","O"],"chemical_system":"O-Rb-W","density":6.760346213687383,"density_atomic":0.06776757510668083,"volume":383.6643108311073,"volume_molar":8.886463401589694,"formula_full":"Rb2 W6 O18","formula_reduced":"Rb(WO3)3","formula_anonymous":"AB3C9","energy":-227.05733682,"energy_per_atom":-8.732974493076922,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.06333682,"band_gap":0.6477999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999678,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.740000Z","spacegroup":66},{"id":"mp-1215626","created_at":"2022-09-04T14:40:05.593792Z","structure_string":"Zn4 O4 F4\n1.0\n3.153015 0.000000 0.000000\n0.000000 4.496622 0.000000\n0.000000 0.000000 10.318379\nZn O F\n4 4 4\ndirect\n0.250000 0.058209 0.138697 Zn\n0.750000 0.941791 0.861303 Zn\n0.750000 0.558209 0.361303 Zn\n0.250000 0.441791 0.638697 Zn\n0.250000 0.799667 0.298089 O\n0.750000 0.200333 0.701911 O\n0.750000 0.299667 0.201911 O\n0.250000 0.700333 0.798089 O\n0.250000 0.198893 0.944042 F\n0.750000 0.801107 0.055958 F\n0.750000 0.698893 0.555958 F\n0.250000 0.301107 0.444042 F\n","nsites":12,"nelements":3,"elements":["Zn","O","F"],"chemical_system":"F-O-Zn","density":4.558776861367558,"density_atomic":0.08202709902253062,"volume":146.29311706737215,"volume_molar":7.341647859990613,"formula_full":"Zn4 O4 F4","formula_reduced":"ZnOF","formula_anonymous":"ABC","energy":-51.54758222,"energy_per_atom":-4.295631851666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.95158222,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0007525,"is_theoretical":true,"updated_at":"2021-11-28T01:34:47.679000Z","spacegroup":62},{"id":"mp-705468","created_at":"2022-09-04T14:40:05.595549Z","structure_string":"Li6 Mn6 P8 O32\n1.0\n3.373510 9.348236 0.000000\n-3.373510 9.348236 0.000000\n0.000000 0.083978 10.490720\nLi Mn P O\n6 6 8 32\ndirect\n0.955323 0.184127 0.199570 Li\n0.443734 0.556266 0.000000 Li\n0.815873 0.044677 0.800430 Li\n0.210408 0.935510 0.699402 Li\n0.064490 0.789592 0.300598 Li\n0.554212 0.445788 0.500000 Li\n0.634014 0.679393 0.502746 Mn\n0.678898 0.634360 0.003329 Mn\n0.498985 0.000593 0.249791 Mn\n0.320607 0.365986 0.497254 Mn\n0.365640 0.321102 0.996671 Mn\n0.999407 0.501015 0.750209 Mn\n0.416441 0.745317 0.247432 P\n0.743108 0.418461 0.748069 P\n0.826578 0.779718 0.000330 P\n0.172230 0.220565 0.499856 P\n0.779435 0.827770 0.500144 P\n0.254683 0.583559 0.752568 P\n0.220282 0.173422 0.999670 P\n0.581539 0.256892 0.251931 P\n0.584102 0.586916 0.640371 O\n0.232517 0.277841 0.891657 O\n0.357879 0.949134 0.964532 O\n0.815589 0.220587 0.723761 O\n0.766821 0.722541 0.607358 O\n0.681705 0.802901 0.392437 O\n0.582694 0.587616 0.139852 O\n0.050866 0.642121 0.035468 O\n0.215481 0.821911 0.222330 O\n0.947624 0.359504 0.465805 O\n0.367600 0.477949 0.620877 O\n0.476220 0.369560 0.120745 O\n0.998422 0.303145 0.041242 O\n0.413084 0.415898 0.359629 O\n0.178089 0.784519 0.777670 O\n0.522051 0.632400 0.379123 O\n0.277459 0.233179 0.392642 O\n0.197099 0.318295 0.607563 O\n0.722159 0.767483 0.108343 O\n0.802294 0.682120 0.892880 O\n0.000895 0.696577 0.457473 O\n0.642618 0.057288 0.253455 O\n0.640496 0.052376 0.534195 O\n0.054291 0.645476 0.753066 O\n0.779413 0.184411 0.276239 O\n0.317880 0.197706 0.107120 O\n0.630440 0.523780 0.879255 O\n0.354524 0.945709 0.246934 O\n0.942712 0.357382 0.746545 O\n0.412384 0.417306 0.860148 O\n0.696855 0.001578 0.958758 O\n0.303423 0.999105 0.542527 O\n","nsites":52,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":2.838455463314173,"density_atomic":0.07858802643454817,"volume":661.6784052123776,"volume_molar":7.662924027002415,"formula_full":"Li6 Mn6 P8 O32","formula_reduced":"Li3Mn3(PO4)4","formula_anonymous":"A3B3C4D16","energy":-398.64138449,"energy_per_atom":-7.666180470961539,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-366.64938449,"band_gap":0.6397999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.9995379,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.403000Z","spacegroup":5},{"id":"mp-542807","created_at":"2022-09-04T14:40:05.610596Z","structure_string":"Cu4 Te4 Br4 O10\n1.0\n7.981721 0.000000 0.000000\n0.000000 7.981721 0.000000\n0.000000 0.000000 6.422500\nCu Te Br O\n4 4 4 10\ndirect\n0.724234 0.534501 0.153065 Cu\n0.465499 0.724234 0.846935 Cu\n0.534501 0.275766 0.846935 Cu\n0.275766 0.465499 0.153065 Cu\n0.636208 0.180584 0.365622 Te\n0.819416 0.636208 0.634378 Te\n0.180584 0.363792 0.634378 Te\n0.363792 0.819416 0.365622 Te\n0.915323 0.765315 0.186825 Br\n0.234685 0.915323 0.813175 Br\n0.765315 0.084677 0.813175 Br\n0.084677 0.234685 0.186825 Br\n0.570146 0.331016 0.141724 O\n0.668984 0.570146 0.858276 O\n0.331016 0.429854 0.858276 O\n0.429854 0.668984 0.141724 O\n0.464425 0.241664 0.559023 O\n0.758336 0.464425 0.440977 O\n0.241664 0.535575 0.440977 O\n0.535575 0.758336 0.559023 O\n0.500000 0.000000 0.241263 O\n0.000000 0.500000 0.758737 O\n","nsites":22,"nelements":4,"elements":["Cu","Te","Br","O"],"chemical_system":"Br-Cu-O-Te","density":5.049402621508427,"density_atomic":0.05376819802419832,"volume":409.1637958575239,"volume_molar":11.200190784317789,"formula_full":"Cu4 Te4 Br4 O10","formula_reduced":"Cu2Te2Br2O5","formula_anonymous":"A2B2C2D5","energy":-110.32848929,"energy_per_atom":-5.014931331363636,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-101.32248929,"band_gap":0.0601000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0007171,"is_theoretical":false,"updated_at":"2021-11-28T01:34:50.058000Z","spacegroup":81},{"id":"mp-1214051","created_at":"2022-09-04T14:40:05.597559Z","structure_string":"Ca10 P6 C2 O24\n1.0\n4.859071 -8.416158 0.000000\n4.859071 8.416158 0.000000\n0.000000 0.000000 6.822267\nCa P C O\n10 6 2 24\ndirect\n0.333333 0.666667 0.001785 Ca\n0.666667 0.333333 0.998215 Ca\n0.666667 0.333333 0.501785 Ca\n0.333333 0.666667 0.498215 Ca\n0.262544 0.258774 0.250000 Ca\n0.737456 0.741226 0.750000 Ca\n0.741226 0.003770 0.250000 Ca\n0.258774 0.996230 0.750000 Ca\n0.996230 0.737456 0.250000 Ca\n0.003770 0.262544 0.750000 Ca\n0.401232 0.031766 0.250000 P\n0.598768 0.968234 0.750000 P\n0.968234 0.369465 0.250000 P\n0.031766 0.630535 0.750000 P\n0.630535 0.598768 0.250000 P\n0.369465 0.401232 0.750000 P\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.149948 0.486004 0.250000 O\n0.850052 0.513996 0.750000 O\n0.513996 0.663944 0.250000 O\n0.486004 0.336056 0.750000 O\n0.336056 0.850052 0.250000 O\n0.663944 0.149948 0.750000 O\n0.587636 0.126129 0.250000 O\n0.412364 0.873871 0.750000 O\n0.873871 0.461507 0.250000 O\n0.126129 0.538493 0.750000 O\n0.538493 0.412364 0.250000 O\n0.461507 0.587636 0.750000 O\n0.347949 0.087838 0.066645 O\n0.652051 0.912162 0.933355 O\n0.912162 0.260111 0.066645 O\n0.652051 0.912162 0.566645 O\n0.087838 0.739889 0.933355 O\n0.347949 0.087838 0.433355 O\n0.739889 0.652051 0.066645 O\n0.087838 0.739889 0.566645 O\n0.260111 0.347949 0.933355 O\n0.912162 0.260111 0.433355 O\n0.260111 0.347949 0.566645 O\n0.739889 0.652051 0.433355 O\n","nsites":42,"nelements":4,"elements":["Ca","P","C","O"],"chemical_system":"C-Ca-O-P","density":2.9599517517793856,"density_atomic":0.07527026716271118,"volume":557.9892510439602,"volume_molar":8.000690029413583,"formula_full":"Ca10 P6 C2 O24","formula_reduced":"Ca5P3CO12","formula_anonymous":"AB3C5D12","energy":-311.2534593,"energy_per_atom":-7.410796649999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-294.7654593,"band_gap":0.6253000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.8404938,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.192000Z","spacegroup":176},{"id":"mp-1213414","created_at":"2022-09-04T14:40:05.607379Z","structure_string":"In8 Bi16 Pb16 Se52\n1.0\n4.199601 0.000000 0.000000\n0.000000 22.753171 0.000000\n0.000000 0.000000 28.039190\nIn Bi Pb Se\n8 16 16 52\ndirect\n0.000000 0.225294 0.338954 In\n0.000000 0.774706 0.661046 In\n0.000000 0.274706 0.838954 In\n0.000000 0.725294 0.161046 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.153121 0.476151 Bi\n0.500000 0.846879 0.523849 Bi\n0.500000 0.346879 0.976151 Bi\n0.500000 0.653121 0.023849 Bi\n0.000000 0.021960 0.154966 Bi\n0.000000 0.978039 0.845034 Bi\n0.000000 0.478040 0.654966 Bi\n0.000000 0.521961 0.345034 Bi\n0.000000 0.358650 0.107672 Bi\n0.000000 0.641350 0.892328 Bi\n0.000000 0.141350 0.607672 Bi\n0.000000 0.858650 0.392328 Bi\n0.500000 0.384728 0.415704 Bi\n0.500000 0.615272 0.584296 Bi\n0.500000 0.115272 0.915704 Bi\n0.500000 0.884728 0.084296 Bi\n0.500000 0.032432 0.344296 Pb\n0.500000 0.967568 0.655704 Pb\n0.500000 0.467568 0.844296 Pb\n0.500000 0.532432 0.155704 Pb\n0.500000 0.372494 0.249298 Pb\n0.500000 0.627506 0.750702 Pb\n0.500000 0.127506 0.749298 Pb\n0.500000 0.872494 0.250702 Pb\n0.500000 0.167272 0.225372 Pb\n0.500000 0.832728 0.774628 Pb\n0.500000 0.332728 0.725372 Pb\n0.500000 0.667272 0.274628 Pb\n0.500000 0.186696 0.073034 Pb\n0.500000 0.813304 0.926966 Pb\n0.500000 0.313304 0.573034 Pb\n0.500000 0.686696 0.426966 Pb\n0.500000 0.291326 0.147350 Se\n0.500000 0.708674 0.852650 Se\n0.500000 0.208674 0.647350 Se\n0.500000 0.791326 0.352650 Se\n0.000000 0.150504 0.141935 Se\n0.000000 0.849496 0.858065 Se\n0.000000 0.349496 0.641935 Se\n0.000000 0.650504 0.358065 Se\n0.500000 0.436775 0.049391 Se\n0.500000 0.563225 0.950609 Se\n0.500000 0.063225 0.549391 Se\n0.500000 0.936775 0.450609 Se\n0.500000 0.027105 0.222096 Se\n0.500000 0.972895 0.777904 Se\n0.500000 0.472895 0.722096 Se\n0.500000 0.527105 0.277904 Se\n0.000000 0.393377 0.342109 Se\n0.000000 0.606623 0.657891 Se\n0.000000 0.106623 0.842109 Se\n0.000000 0.893377 0.157891 Se\n0.000000 0.382317 0.492131 Se\n0.000000 0.617683 0.507869 Se\n0.000000 0.117683 0.992131 Se\n0.000000 0.882317 0.007869 Se\n0.000000 0.119008 0.301287 Se\n0.000000 0.880992 0.698713 Se\n0.000000 0.380992 0.801287 Se\n0.000000 0.619008 0.198713 Se\n0.000000 0.272065 0.254083 Se\n0.000000 0.727935 0.745917 Se\n0.000000 0.227935 0.754083 Se\n0.000000 0.772065 0.245917 Se\n0.000000 0.277339 0.021777 Se\n0.000000 0.722661 0.978223 Se\n0.000000 0.222661 0.521777 Se\n0.000000 0.777339 0.478223 Se\n0.000000 0.439443 0.186119 Se\n0.000000 0.560557 0.813881 Se\n0.000000 0.060557 0.686119 Se\n0.000000 0.939443 0.313881 Se\n0.500000 0.008525 0.070392 Se\n0.500000 0.991475 0.929608 Se\n0.500000 0.491475 0.570392 Se\n0.500000 0.508525 0.429608 Se\n0.500000 0.245917 0.395204 Se\n0.500000 0.754083 0.604796 Se\n0.500000 0.254083 0.895204 Se\n0.500000 0.745917 0.104796 Se\n0.000000 0.078447 0.428726 Se\n0.000000 0.921552 0.571274 Se\n0.000000 0.421552 0.928726 Se\n0.000000 0.578448 0.071274 Se\n","nsites":92,"nelements":4,"elements":["In","Bi","Pb","Se"],"chemical_system":"Bi-In-Pb-Se","density":7.241042136978836,"density_atomic":0.03433779492910139,"volume":2679.2634818268343,"volume_molar":17.537936761618365,"formula_full":"In8 Bi16 Pb16 Se52","formula_reduced":"In2Bi4Pb4Se13","formula_anonymous":"A2B4C4D13","energy":-392.62133967,"energy_per_atom":-4.267623257282609,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-368.07733967,"band_gap":0.9121,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0209598,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.678000Z","spacegroup":55},{"id":"mp-1935779","created_at":"2022-09-04T14:40:05.612355Z","structure_string":"Mg4 Mn8 P8 O32\n1.0\n5.051642 -0.000648 0.848530\n2.514935 8.058684 0.482711\n-0.003800 -0.786621 15.533239\nMg Mn P O\n4 8 8 32\ndirect\n0.478148 0.808906 0.846904 Mg\n0.132540 0.691012 0.653526 Mg\n0.864160 0.309166 0.346817 Mg\n0.519723 0.189742 0.153624 Mg\n0.236891 0.199029 0.966531 Mn\n0.402343 0.301758 0.533422 Mn\n0.760645 0.800979 0.033449 Mn\n0.496686 0.500097 0.000546 Mn\n0.593604 0.699604 0.466710 Mn\n0.516682 0.750343 0.250525 Mn\n0.478771 0.249817 0.750458 Mn\n0.998087 0.001147 0.500495 Mn\n0.065716 0.564729 0.862032 P\n0.775412 0.434003 0.617716 P\n0.928014 0.435608 0.138359 P\n0.170816 0.933408 0.117726 P\n0.504491 0.064483 0.361995 P\n0.493084 0.936205 0.638409 P\n0.219911 0.566957 0.382507 P\n0.827718 0.066831 0.882607 P\n0.703627 0.369414 0.107633 O\n0.685017 0.932427 0.916263 O\n0.813894 0.869175 0.606868 O\n0.828004 0.270958 0.562023 O\n0.187348 0.393440 0.063333 O\n0.676525 0.420145 0.714501 O\n0.660624 0.229744 0.938335 O\n0.864588 0.985395 0.101386 O\n0.168268 0.730095 0.438035 O\n0.532514 0.568100 0.583707 O\n0.821045 0.628832 0.147210 O\n0.588613 0.148134 0.278501 O\n0.314986 0.066845 0.083303 O\n0.046290 0.485987 0.601756 O\n0.287941 0.631658 0.893604 O\n0.173982 0.371525 0.853478 O\n0.980124 0.649359 0.778846 O\n0.337306 0.769614 0.062716 O\n0.400080 0.129552 0.646553 O\n0.409006 0.852290 0.721824 O\n0.949365 0.514602 0.398886 O\n0.348076 0.893426 0.564346 O\n0.134239 0.014475 0.898860 O\n0.185165 0.920957 0.214665 O\n0.463477 0.432868 0.416216 O\n0.183781 0.131624 0.393626 O\n0.015845 0.350288 0.221160 O\n0.649674 0.107803 0.435868 O\n0.803671 0.607398 0.936166 O\n0.813642 0.081412 0.785755 O\n0.316535 0.580981 0.285588 O\n0.597642 0.871168 0.353849 O\n","nsites":52,"nelements":4,"elements":["Mg","Mn","P","O"],"chemical_system":"Mg-Mn-O-P","density":3.402997498538982,"density_atomic":0.08219491374359555,"volume":632.6425520952837,"volume_molar":7.326658652852752,"formula_full":"Mg4 Mn8 P8 O32","formula_reduced":"MgMn2(PO4)2","formula_anonymous":"AB2C2D8","energy":-420.08719575,"energy_per_atom":-8.07859991826923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-384.75919575,"band_gap":3.1987,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":40.0011682,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.922000Z","spacegroup":15},{"id":"mp-1077332","created_at":"2022-09-04T14:40:05.616078Z","structure_string":"Ho1 Cd1 Ni4\n1.0\n0.000000 3.507626 3.507626\n3.507626 0.000000 3.507626\n3.507626 3.507626 0.000000\nHo Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Cd\n0.625770 0.625770 0.122691 Ni\n0.625770 0.122691 0.625770 Ni\n0.122691 0.625770 0.625770 Ni\n0.625770 0.625770 0.625770 Ni\n","nsites":6,"nelements":3,"elements":["Ho","Cd","Ni"],"chemical_system":"Cd-Ho-Ni","density":9.852505564550487,"density_atomic":0.0695154619227777,"volume":86.31173316038942,"volume_molar":8.66302343885708,"formula_full":"Ho1 Cd1 Ni4","formula_reduced":"HoCdNi4","formula_anonymous":"ABC4","energy":-30.792334319999995,"energy_per_atom":-5.132055719999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.792334319999995,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.041385,"is_theoretical":false,"updated_at":"2021-11-28T01:34:47.883000Z","spacegroup":216},{"id":"mp-727459","created_at":"2022-09-04T14:40:05.622494Z","structure_string":"Rb20 P16 O64\n1.0\n6.130578 0.000000 0.000000\n0.000000 10.783144 0.000000\n0.000000 0.000000 29.575793\nRb P O\n20 16 64\ndirect\n0.750000 0.325720 0.880986 Rb\n0.750000 0.174280 0.380986 Rb\n0.250000 0.674280 0.119014 Rb\n0.250000 0.825720 0.619014 Rb\n0.250000 0.086773 0.920826 Rb\n0.250000 0.413227 0.420826 Rb\n0.750000 0.913227 0.079174 Rb\n0.750000 0.586773 0.579174 Rb\n0.250000 0.206626 0.557715 Rb\n0.250000 0.293374 0.057715 Rb\n0.750000 0.793374 0.442285 Rb\n0.750000 0.706626 0.942285 Rb\n0.250000 0.347567 0.779434 Rb\n0.250000 0.152433 0.279434 Rb\n0.750000 0.652433 0.220566 Rb\n0.750000 0.847567 0.720566 Rb\n0.750000 0.267487 0.689803 Rb\n0.750000 0.232513 0.189803 Rb\n0.250000 0.732513 0.310197 Rb\n0.250000 0.767487 0.810197 Rb\n0.250000 0.046782 0.720730 P\n0.250000 0.453218 0.220730 P\n0.750000 0.953218 0.279270 P\n0.750000 0.546782 0.779270 P\n0.750000 0.318449 0.497042 P\n0.750000 0.181551 0.997042 P\n0.250000 0.681551 0.502958 P\n0.250000 0.818449 0.002958 P\n0.750000 0.991919 0.845427 P\n0.750000 0.508081 0.345427 P\n0.250000 0.008081 0.154573 P\n0.250000 0.491919 0.654573 P\n0.250000 0.486244 0.913632 P\n0.250000 0.013756 0.413632 P\n0.750000 0.513756 0.086368 P\n0.750000 0.986244 0.586368 P\n0.750000 0.404147 0.776278 O\n0.750000 0.095853 0.276278 O\n0.250000 0.595853 0.223722 O\n0.250000 0.904147 0.723722 O\n0.250000 0.085491 0.670110 O\n0.250000 0.414509 0.170110 O\n0.750000 0.914509 0.329890 O\n0.750000 0.585491 0.829890 O\n0.040199 0.103017 0.741435 O\n0.459801 0.396983 0.241435 O\n0.540199 0.896983 0.258565 O\n0.959801 0.603017 0.758565 O\n0.959801 0.896983 0.258565 O\n0.540199 0.603017 0.758565 O\n0.459801 0.103017 0.741435 O\n0.040199 0.396983 0.241435 O\n0.956685 0.237648 0.975863 O\n0.543315 0.262352 0.475863 O\n0.456685 0.762352 0.024137 O\n0.043315 0.737648 0.524137 O\n0.043315 0.762352 0.024137 O\n0.456685 0.737648 0.524137 O\n0.543315 0.237648 0.975863 O\n0.956685 0.262352 0.475863 O\n0.750000 0.460780 0.488224 O\n0.750000 0.039220 0.988224 O\n0.250000 0.539220 0.511776 O\n0.250000 0.960780 0.011776 O\n0.750000 0.314907 0.549617 O\n0.750000 0.185093 0.049617 O\n0.250000 0.685093 0.450383 O\n0.250000 0.814907 0.950383 O\n0.539899 0.069567 0.838155 O\n0.960101 0.430433 0.338155 O\n0.039899 0.930433 0.161845 O\n0.460101 0.569567 0.661845 O\n0.460101 0.930433 0.161845 O\n0.039899 0.569567 0.661845 O\n0.960101 0.069567 0.838155 O\n0.539899 0.430433 0.338155 O\n0.250000 0.372830 0.682833 O\n0.250000 0.127170 0.182833 O\n0.750000 0.627170 0.317167 O\n0.750000 0.872830 0.817167 O\n0.250000 0.460494 0.603237 O\n0.250000 0.039506 0.103237 O\n0.750000 0.539506 0.396763 O\n0.750000 0.960494 0.896763 O\n0.961707 0.985515 0.557952 O\n0.538293 0.514485 0.057952 O\n0.461707 0.014485 0.442048 O\n0.038293 0.485515 0.942048 O\n0.038293 0.014485 0.442048 O\n0.461707 0.485515 0.942048 O\n0.538293 0.985515 0.557952 O\n0.961707 0.514485 0.057952 O\n0.750000 0.113660 0.611080 O\n0.750000 0.386340 0.111080 O\n0.250000 0.886340 0.388920 O\n0.250000 0.613660 0.888920 O\n0.250000 0.378062 0.879466 O\n0.250000 0.121938 0.379466 O\n0.750000 0.621938 0.120534 O\n0.750000 0.878062 0.620534 O\n","nsites":100,"nelements":3,"elements":["Rb","P","O"],"chemical_system":"O-P-Rb","density":2.7423328765378963,"density_atomic":0.051146600675658814,"volume":1955.1641493076004,"volume_molar":11.774273716036028,"formula_full":"Rb20 P16 O64","formula_reduced":"Rb5(PO4)4","formula_anonymous":"A4B5C16","energy":-635.65374259,"energy_per_atom":-6.3565374259,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-591.68574259,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.035245,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.458000Z","spacegroup":62},{"id":"mp-2858","created_at":"2022-09-04T14:40:05.911466Z","structure_string":"Zr4 O8\n1.0\n5.268460 0.000000 0.000000\n0.000000 5.233649 0.000000\n0.000000 0.946016 5.335254\nZr O\n4 8\ndirect\n0.044180 0.275981 0.789744 Zr\n0.455820 0.275981 0.289744 Zr\n0.544180 0.724019 0.710256 Zr\n0.955820 0.724019 0.210256 Zr\n0.819822 0.938985 0.854613 O\n0.680178 0.938985 0.354613 O\n0.744326 0.452990 0.021936 O\n0.244326 0.547010 0.478064 O\n0.755674 0.452990 0.521936 O\n0.255674 0.547010 0.978064 O\n0.319822 0.061015 0.645387 O\n0.180178 0.061015 0.145387 O\n","nsites":12,"nelements":2,"elements":["Zr","O"],"chemical_system":"O-Zr","density":5.563611316560543,"density_atomic":0.08157139058802851,"volume":147.11040125091517,"volume_molar":7.38266286327576,"formula_full":"Zr4 O8","formula_reduced":"ZrO2","formula_anonymous":"AB2","energy":-119.53789379999998,"energy_per_atom":-9.961491149999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.0418938,"band_gap":3.5322,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001387,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.435000Z","spacegroup":14},{"id":"mp-1221878","created_at":"2022-09-04T14:40:05.616528Z","structure_string":"Mn10 Bi8 Pd4\n1.0\n0.000000 6.183861 6.183861\n6.183861 0.000000 6.183861\n6.183861 6.183861 0.000000\nMn Bi Pd\n10 8 4\ndirect\n0.249447 0.249447 0.750553 Mn\n0.750553 0.249447 0.750553 Mn\n0.249447 0.750553 0.750553 Mn\n0.750553 0.750553 0.249447 Mn\n0.249447 0.750553 0.249447 Mn\n0.750553 0.249447 0.249447 Mn\n0.152305 0.152305 0.543085 Mn\n0.152305 0.543085 0.152305 Mn\n0.543085 0.152305 0.152305 Mn\n0.152305 0.152305 0.152305 Mn\n0.959660 0.959660 0.540340 Bi\n0.540340 0.959660 0.540340 Bi\n0.959660 0.540340 0.540340 Bi\n0.540340 0.540340 0.959660 Bi\n0.959660 0.540340 0.959660 Bi\n0.540340 0.959660 0.959660 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.367965 0.367965 0.896105 Pd\n0.367965 0.896105 0.367965 Pd\n0.896105 0.367965 0.367965 Pd\n0.367965 0.367965 0.367965 Pd\n","nsites":22,"nelements":3,"elements":["Mn","Bi","Pd"],"chemical_system":"Bi-Mn-Pd","density":9.293473771863363,"density_atomic":0.046517196003834284,"volume":472.9433820169771,"volume_molar":12.946052809166767,"formula_full":"Mn10 Bi8 Pd4","formula_reduced":"Mn5(Bi2Pd)2","formula_anonymous":"A2B4C5","energy":-141.40686309,"energy_per_atom":-6.427584685909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.40686309,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":41.6018952,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.838000Z","spacegroup":216},{"id":"mp-1234437","created_at":"2022-09-04T14:40:05.619877Z","structure_string":"Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.074095 0.100225 0.051288\n0.101841 6.206686 0.108360\n0.075720 0.157960 8.126631\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.956003 0.711058 0.571427 Ca\n0.485925 0.467470 0.803850 La\n0.986314 0.997452 0.207676 La\n0.025852 0.325724 0.418772 Co\n0.530143 0.991558 0.002392 Co\n0.984821 0.516070 0.014626 Sb\n0.501634 0.013573 0.499739 Sb\n0.483436 0.584816 0.277138 Pb\n0.059429 0.095730 0.794874 Pb\n0.601244 0.963683 0.260193 O\n0.080016 0.482097 0.770969 O\n0.457427 0.081231 0.746296 O\n0.923158 0.550905 0.262618 O\n0.228075 0.863960 0.427411 O\n0.730950 0.708109 0.944856 O\n0.826476 0.094209 0.512741 O\n0.218650 0.272511 0.042318 O\n0.338109 0.300520 0.473359 O\n0.777840 0.265045 0.986585 O\n0.591229 0.698589 0.567095 O\n0.201361 0.755272 0.023396 O\n","nsites":21,"nelements":6,"elements":["Ca","La","Co","Sb","Pb","O"],"chemical_system":"Ca-Co-La-O-Pb-Sb","density":6.9730531275836345,"density_atomic":0.06859055120168157,"volume":306.1646193548181,"volume_molar":8.77984015945969,"formula_full":"Ca1 La2 Co2 Sb2 Pb2 O12","formula_reduced":"CaLa2Co2Sb2(PbO6)2","formula_anonymous":"AB2C2D2E2F12","energy":-145.16543298000002,"energy_per_atom":-6.912639665714287,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-133.64543298,"band_gap":0.3052000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0025978,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.061000Z","spacegroup":1}]}