{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=id&page=12171","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=id&page=12169","results":[{"id":"mp-998428","created_at":"2022-09-04T14:42:24.566142Z","structure_string":"Cs4 Ca4 I12\n1.0\n4.763883 0.000000 0.000000\n0.000000 10.802144 0.000000\n0.000000 0.000000 18.118847\nCs Ca I\n4 4 12\ndirect\n0.750000 0.571467 0.175242 Cs\n0.250000 0.428533 0.824758 Cs\n0.750000 0.071467 0.324758 Cs\n0.250000 0.928533 0.675242 Cs\n0.250000 0.662583 0.444131 Ca\n0.750000 0.337417 0.555869 Ca\n0.250000 0.162583 0.055869 Ca\n0.750000 0.837417 0.944131 Ca\n0.750000 0.829188 0.503422 I\n0.250000 0.170812 0.496578 I\n0.750000 0.329188 0.996578 I\n0.250000 0.670812 0.003422 I\n0.250000 0.524087 0.600539 I\n0.750000 0.475913 0.399461 I\n0.250000 0.024087 0.899461 I\n0.750000 0.975913 0.100539 I\n0.250000 0.785254 0.291476 I\n0.750000 0.214746 0.708524 I\n0.250000 0.285254 0.208524 I\n0.750000 0.714746 0.791476 I\n","nsites":20,"nelements":3,"elements":["Cs","Ca","I"],"chemical_system":"Ca-Cs-I","density":3.944387229344742,"density_atomic":0.02145005394626853,"volume":932.3985874394137,"volume_molar":28.075177689926587,"formula_full":"Cs4 Ca4 I12","formula_reduced":"CsCaI3","formula_anonymous":"ABC3","energy":-66.76254895,"energy_per_atom":-3.3381274475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.21454895,"band_gap":3.6642,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003616,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.329000Z","spacegroup":62},{"id":"mp-998429","created_at":"2022-09-04T14:39:25.563751Z","structure_string":"Ni2 Ag2 F6\n1.0\n1.524429 -5.464491 0.000000\n1.524429 5.464491 0.000000\n0.000000 0.000000 7.633911\nNi Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.745499 0.254501 0.750000 Ag\n0.254501 0.745499 0.250000 Ag\n0.620285 0.379715 0.452018 F\n0.379715 0.620285 0.952018 F\n0.620285 0.379715 0.047982 F\n0.379715 0.620285 0.547982 F\n0.060708 0.939292 0.750000 F\n0.939292 0.060708 0.250000 F\n","nsites":10,"nelements":3,"elements":["Ni","Ag","F"],"chemical_system":"Ag-F-Ni","density":5.837581960504137,"density_atomic":0.07862596612297826,"volume":127.18444673047424,"volume_molar":7.6592264069363765,"formula_full":"Ni2 Ag2 F6","formula_reduced":"NiAgF3","formula_anonymous":"ABC3","energy":-47.29184284,"energy_per_atom":-4.7291842840000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.43784284,"band_gap":0.7610000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.809000Z","spacegroup":63},{"id":"mp-998430","created_at":"2022-09-04T14:47:29.274168Z","structure_string":"Cs4 In4 I12\n1.0\n10.934008 0.000000 0.000000\n-2.048891 10.882435 0.000000\n-4.033471 -1.497415 10.527876\nCs In I\n4 4 12\ndirect\n0.731450 0.897014 0.066237 Cs\n0.268550 0.102986 0.933763 Cs\n0.746432 0.373805 0.754611 Cs\n0.253568 0.626195 0.245389 Cs\n0.742042 0.799886 0.611106 In\n0.768512 0.423726 0.231653 In\n0.257958 0.200114 0.388894 In\n0.231488 0.576274 0.768347 In\n0.541173 0.658908 0.674331 I\n0.069195 0.337341 0.393966 I\n0.458827 0.341092 0.325669 I\n0.930805 0.662659 0.606034 I\n0.128546 0.393978 0.924628 I\n0.380180 0.131913 0.624646 I\n0.871454 0.606022 0.075372 I\n0.619820 0.868087 0.375354 I\n0.864571 0.011258 0.789954 I\n0.643151 0.211798 0.005474 I\n0.135429 0.988742 0.210046 I\n0.356849 0.788202 0.994526 I\n","nsites":20,"nelements":3,"elements":["Cs","In","I"],"chemical_system":"Cs-I-In","density":3.332149743133486,"density_atomic":0.01596554563398242,"volume":1252.697556257038,"volume_molar":37.71960506743952,"formula_full":"Cs4 In4 I12","formula_reduced":"CsInI3","formula_anonymous":"ABC3","energy":-56.02936273,"energy_per_atom":-2.8014681365,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.48136273,"band_gap":1.4545,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0100923,"is_theoretical":true,"updated_at":"2021-11-28T01:38:09.997000Z","spacegroup":2},{"id":"mp-998432","created_at":"2022-09-04T14:43:12.116592Z","structure_string":"Ca1 Tc1 O3\n1.0\n3.927172 -0.000288 0.009256\n0.002670 3.938667 0.017993\n-0.000711 -0.001440 3.948519\nCa Tc O\n1 1 3\ndirect\n0.002847 0.001653 0.004918 Ca\n0.499722 0.513201 0.501788 Tc\n0.999539 0.516587 0.502956 O\n0.497651 0.013713 0.498733 O\n0.500239 0.514844 0.001604 O\n","nsites":5,"nelements":3,"elements":["Ca","Tc","O"],"chemical_system":"Ca-O-Tc","density":5.059126951177647,"density_atomic":0.08186639299714338,"volume":61.075122732895636,"volume_molar":7.356059720635468,"formula_full":"Ca1 Tc1 O3","formula_reduced":"CaTcO3","formula_anonymous":"ABC3","energy":-39.0405037,"energy_per_atom":-7.80810074,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.9795037,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.026686,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.169000Z","spacegroup":8},{"id":"mp-998433","created_at":"2022-09-04T14:46:54.844032Z","structure_string":"Cs2 Sr2 Br6\n1.0\n2.303638 -7.766219 0.000000\n2.303639 7.766219 0.000000\n0.000000 0.000000 11.516726\nCs Sr Br\n2 2 6\ndirect\n0.747308 0.252692 0.750000 Cs\n0.252692 0.747308 0.250000 Cs\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.630060 0.369940 0.452186 Br\n0.369940 0.630060 0.952186 Br\n0.630060 0.369940 0.047814 Br\n0.369940 0.630060 0.547814 Br\n0.066655 0.933345 0.750000 Br\n0.933345 0.066655 0.250000 Br\n","nsites":10,"nelements":3,"elements":["Cs","Sr","Br"],"chemical_system":"Br-Cs-Sr","density":3.7091812722197957,"density_atomic":0.024267051324449975,"volume":412.08138006963463,"volume_molar":24.816120753543984,"formula_full":"Cs2 Sr2 Br6","formula_reduced":"CsSrBr3","formula_anonymous":"ABC3","energy":-38.44239462,"energy_per_atom":-3.844239462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.23839462,"band_gap":4.4089,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0032613,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.172000Z","spacegroup":63},{"id":"mp-998434","created_at":"2022-09-04T14:41:30.304524Z","structure_string":"Rb8 Tl8 F24\n1.0\n6.644351 0.000000 0.000000\n0.000000 9.293565 0.000000\n0.000000 0.000000 13.383602\nRb Tl F\n8 8 24\ndirect\n0.244528 0.000000 0.882070 Rb\n0.744528 0.000000 0.617930 Rb\n0.755472 0.000000 0.117930 Rb\n0.255472 0.000000 0.382070 Rb\n0.222135 0.500000 0.869458 Rb\n0.722135 0.500000 0.630542 Rb\n0.777865 0.500000 0.130542 Rb\n0.277865 0.500000 0.369458 Rb\n0.742868 0.250181 0.874592 Tl\n0.242868 0.749819 0.625408 Tl\n0.257132 0.250181 0.125408 Tl\n0.757132 0.749819 0.374592 Tl\n0.257132 0.749819 0.125408 Tl\n0.757132 0.250181 0.374592 Tl\n0.742868 0.749819 0.874592 Tl\n0.242868 0.250181 0.625408 Tl\n0.755177 0.000000 0.832891 F\n0.255177 0.000000 0.667109 F\n0.244823 0.000000 0.167109 F\n0.744823 0.000000 0.332891 F\n0.754448 0.500000 0.916324 F\n0.254448 0.500000 0.583676 F\n0.245552 0.500000 0.083676 F\n0.745552 0.500000 0.416324 F\n0.977386 0.298924 0.742020 F\n0.477386 0.701076 0.757980 F\n0.022614 0.298924 0.257980 F\n0.522614 0.701076 0.242020 F\n0.022614 0.701076 0.257980 F\n0.522614 0.298924 0.242020 F\n0.977386 0.701076 0.742020 F\n0.477386 0.298924 0.757980 F\n0.000000 0.194209 0.500000 F\n0.500000 0.805791 0.000000 F\n0.000000 0.805791 0.500000 F\n0.500000 0.194209 0.000000 F\n0.000000 0.210447 0.000000 F\n0.500000 0.789553 0.500000 F\n0.000000 0.789553 0.000000 F\n0.500000 0.210447 0.500000 F\n","nsites":40,"nelements":3,"elements":["Rb","Tl","F"],"chemical_system":"F-Rb-Tl","density":5.575300007304756,"density_atomic":0.04840074768784733,"volume":826.4335141674552,"volume_molar":12.442247377744675,"formula_full":"Rb8 Tl8 F24","formula_reduced":"RbTlF3","formula_anonymous":"ABC3","energy":-170.21248222,"energy_per_atom":-4.2553120555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-159.12448222,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0059681,"is_theoretical":true,"updated_at":"2021-11-28T01:35:20.562000Z","spacegroup":55},{"id":"mp-998435","created_at":"2022-09-04T14:42:17.294911Z","structure_string":"Cs4 Sc4 Br12\n1.0\n4.039991 0.000000 0.000000\n0.000000 9.890683 0.000000\n0.000000 0.000000 16.901080\nCs Sc Br\n4 4 12\ndirect\n0.250000 0.062641 0.169911 Cs\n0.750000 0.937359 0.830089 Cs\n0.250000 0.562641 0.330089 Cs\n0.750000 0.437359 0.669911 Cs\n0.750000 0.127743 0.452431 Sc\n0.250000 0.872257 0.547569 Sc\n0.750000 0.627743 0.047569 Sc\n0.250000 0.372257 0.952431 Sc\n0.250000 0.308435 0.499481 Br\n0.750000 0.691565 0.500519 Br\n0.250000 0.808435 0.000519 Br\n0.750000 0.191565 0.999481 Br\n0.750000 0.037493 0.605162 Br\n0.250000 0.962507 0.394838 Br\n0.750000 0.537493 0.894838 Br\n0.250000 0.462507 0.105162 Br\n0.750000 0.256576 0.308605 Br\n0.250000 0.743424 0.691395 Br\n0.750000 0.756576 0.191395 Br\n0.250000 0.243424 0.808605 Br\n","nsites":20,"nelements":3,"elements":["Cs","Sc","Br"],"chemical_system":"Br-Cs-Sc","density":4.106962516059928,"density_atomic":0.02961480366624475,"volume":675.3379230670437,"volume_molar":20.33490016637894,"formula_full":"Cs4 Sc4 Br12","formula_reduced":"CsScBr3","formula_anonymous":"ABC3","energy":-87.41518409,"energy_per_atom":-4.3707592045,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.00718408999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0010735,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.654000Z","spacegroup":62},{"id":"mp-998457","created_at":"2022-09-04T14:44:22.624261Z","structure_string":"Cs2 Sn2 F6\n1.0\n5.749436 -3.593816 0.000000\n5.749436 3.593816 0.000000\n3.503039 0.000000 5.805191\nCs Sn F\n2 2 6\ndirect\n0.254687 0.254687 0.254687 Cs\n0.754687 0.754687 0.754687 Cs\n0.003122 0.003122 0.003122 Sn\n0.503122 0.503122 0.503122 Sn\n0.875035 0.178376 0.717280 F\n0.717280 0.875035 0.178376 F\n0.178376 0.717280 0.875035 F\n0.375035 0.217280 0.678376 F\n0.217280 0.678376 0.375035 F\n0.678376 0.375035 0.217280 F\n","nsites":10,"nelements":3,"elements":["Cs","Sn","F"],"chemical_system":"Cs-F-Sn","density":4.2723067545733615,"density_atomic":0.04168429005300381,"volume":239.8985322116429,"volume_molar":14.447027290959076,"formula_full":"Cs2 Sn2 F6","formula_reduced":"CsSnF3","formula_anonymous":"ABC3","energy":-48.97409129,"energy_per_atom":-4.897409129,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.20209129,"band_gap":3.828,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.8e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:36:34.743000Z","spacegroup":161},{"id":"mp-9985","created_at":"2022-09-04T14:41:02.665411Z","structure_string":"Nb2 Ni2 B2\n1.0\n1.650726 -6.683149 0.000000\n1.650726 6.683149 0.000000\n0.000000 0.000000 3.078826\nNb Ni B\n2 2 2\ndirect\n0.098262 0.901738 0.250000 Nb\n0.901738 0.098262 0.750000 Nb\n0.704640 0.295360 0.750000 Ni\n0.295360 0.704640 0.250000 Ni\n0.465643 0.534357 0.250000 B\n0.534357 0.465643 0.750000 B\n","nsites":6,"nelements":3,"elements":["Nb","Ni","B"],"chemical_system":"B-Nb-Ni","density":7.940039603668317,"density_atomic":0.08832425313724142,"volume":67.93151129935946,"volume_molar":6.818218718071219,"formula_full":"Nb2 Ni2 B2","formula_reduced":"NbNiB","formula_anonymous":"ABC","energy":-48.48176889,"energy_per_atom":-8.080294815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.48176889,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:11.197000Z","spacegroup":63},{"id":"mp-998512","created_at":"2022-09-04T14:43:17.642257Z","structure_string":"In2 Pb2 Cl6\n1.0\n2.148587 -7.008485 0.000000\n2.148587 7.008485 0.000000\n0.000000 0.000000 10.682042\nIn Pb Cl\n2 2 6\ndirect\n0.747551 0.252449 0.750000 In\n0.252449 0.747551 0.250000 In\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.635953 0.364047 0.442918 Cl\n0.364047 0.635953 0.942918 Cl\n0.635953 0.364047 0.057082 Cl\n0.364047 0.635953 0.557082 Cl\n0.085673 0.914327 0.750000 Cl\n0.914327 0.085673 0.250000 Cl\n","nsites":10,"nelements":3,"elements":["In","Pb","Cl"],"chemical_system":"Cl-In-Pb","density":4.42225589405827,"density_atomic":0.031084123890827257,"volume":321.70763554802784,"volume_molar":19.373686648370033,"formula_full":"In2 Pb2 Cl6","formula_reduced":"InPbCl3","formula_anonymous":"ABC3","energy":-37.87217243,"energy_per_atom":-3.7872172429999997,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.18817243,"band_gap":2.5322,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010064,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.494000Z","spacegroup":63},{"id":"mp-998525","created_at":"2022-09-04T14:43:53.533725Z","structure_string":"Ca1 Tc1 O3\n1.0\n2.781459 2.787520 0.000000\n-2.781459 2.787520 0.000000\n0.000000 0.013433 3.938687\nCa Tc O\n1 1 3\ndirect\n0.995082 0.995082 0.998347 Ca\n0.498210 0.498210 0.486799 Tc\n0.497044 0.998390 0.483413 O\n0.500773 0.500773 0.986287 O\n0.998390 0.497044 0.483413 O\n","nsites":5,"nelements":3,"elements":["Ca","Tc","O"],"chemical_system":"Ca-O-Tc","density":5.059036420234826,"density_atomic":0.08186492803257246,"volume":61.07621566601265,"volume_molar":7.356191356576907,"formula_full":"Ca1 Tc1 O3","formula_reduced":"CaTcO3","formula_anonymous":"ABC3","energy":-39.04094396,"energy_per_atom":-7.808188792,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.97994396,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0418599,"is_theoretical":true,"updated_at":"2021-11-28T01:36:06.832000Z","spacegroup":99},{"id":"mp-998527","created_at":"2022-09-04T14:40:32.425789Z","structure_string":"Ni2 Bi2 O6\n1.0\n-3.180566 4.484187 -0.000340\n-1.570170 -4.483890 2.766631\n1.776940 4.630649 3.051039\nNi Bi O\n2 2 6\ndirect\n0.492768 0.507188 0.521609 Ni\n0.995615 0.004412 0.013205 Ni\n0.697061 0.302979 0.908904 Bi\n0.208831 0.791071 0.373402 Bi\n0.772320 0.612854 0.732070 O\n0.108468 0.227703 0.732074 O\n0.387130 0.891563 0.732131 O\n0.851551 0.717386 0.219194 O\n0.282637 0.353404 0.219214 O\n0.646617 0.148437 0.219194 O\n","nsites":10,"nelements":3,"elements":["Ni","Bi","O"],"chemical_system":"Bi-Ni-O","density":8.204130791892654,"density_atomic":0.07825595944414082,"volume":127.7857951142751,"volume_molar":7.69544045306685,"formula_full":"Ni2 Bi2 O6","formula_reduced":"NiBiO3","formula_anonymous":"ABC3","energy":-62.57382958,"energy_per_atom":-6.257382958,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.36982958,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.48e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.654000Z","spacegroup":146}]}