{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12129","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12127","results":[{"id":"mp-1058499","created_at":"2022-09-04T14:48:18.633967Z","structure_string":"Rb1 P1\n1.0\n-2.429432 2.548237 3.527276\n2.429432 -2.548237 3.527276\n2.429432 2.548237 -3.527276\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 P\n","nsites":2,"nelements":2,"elements":["Rb","P"],"chemical_system":"P-Rb","density":2.2136712282117834,"density_atomic":0.022897390774026825,"volume":87.34619676704203,"volume_molar":26.300554589089202,"formula_full":"Rb1 P1","formula_reduced":"RbP","formula_anonymous":"AB","energy":-5.13849561,"energy_per_atom":-2.569247805,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.13849561,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9900789,"is_theoretical":true,"updated_at":"2021-11-28T01:39:11.477000Z","spacegroup":71},{"id":"mp-20253","created_at":"2022-09-04T14:48:18.634910Z","structure_string":"In6 Sb6\n1.0\n3.039144 -3.178598 0.000000\n3.039144 3.178598 0.000000\n0.000000 0.000000 18.016548\nIn Sb\n6 6\ndirect\n0.079671 0.920329 0.750000 In\n0.920329 0.079671 0.250000 In\n0.413844 0.586156 0.910231 In\n0.586156 0.413844 0.410231 In\n0.586156 0.413844 0.089769 In\n0.413844 0.586156 0.589769 In\n0.577243 0.422757 0.750000 Sb\n0.422757 0.577243 0.250000 Sb\n0.918760 0.081240 0.923926 Sb\n0.081240 0.918760 0.423926 Sb\n0.081240 0.918760 0.076074 Sb\n0.918760 0.081240 0.576074 Sb\n","nsites":12,"nelements":2,"elements":["In","Sb"],"chemical_system":"In-Sb","density":6.771521178648208,"density_atomic":0.034474087794497364,"volume":348.08752798719155,"volume_molar":17.46860075282756,"formula_full":"In6 Sb6","formula_reduced":"InSb","formula_anonymous":"AB","energy":-42.33946893,"energy_per_atom":-3.5282890775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.18746893,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011182,"is_theoretical":false,"updated_at":"2021-11-28T01:39:07.021000Z","spacegroup":63},{"id":"mp-773711","created_at":"2022-09-04T14:48:18.651169Z","structure_string":"Ti4 Sb2 P6 O24\n1.0\n7.832928 -4.346538 0.000000\n7.832928 4.346538 0.000000\n5.421009 0.000000 7.131607\nTi Sb P O\n4 2 6 24\ndirect\n0.148029 0.148029 0.148029 Ti\n0.351971 0.351971 0.351971 Ti\n0.648029 0.648029 0.648029 Ti\n0.851971 0.851971 0.851971 Ti\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.459201 0.750000 0.040799 P\n0.750000 0.040799 0.459201 P\n0.040799 0.459201 0.750000 P\n0.959201 0.540799 0.250000 P\n0.250000 0.959201 0.540799 P\n0.540799 0.250000 0.959201 P\n0.505053 0.300558 0.117375 O\n0.117375 0.505053 0.300558 O\n0.269809 0.918552 0.062588 O\n0.300558 0.117375 0.505053 O\n0.617375 0.800558 0.005053 O\n0.437412 0.581448 0.230191 O\n0.918552 0.062588 0.269809 O\n0.581448 0.230191 0.437412 O\n0.994947 0.382625 0.199442 O\n0.230191 0.437412 0.581448 O\n0.937412 0.730191 0.081448 O\n0.199442 0.994947 0.382625 O\n0.800558 0.005053 0.617375 O\n0.062588 0.269809 0.918552 O\n0.769809 0.562588 0.418552 O\n0.005053 0.617375 0.800558 O\n0.418552 0.769809 0.562588 O\n0.081448 0.937412 0.730191 O\n0.562588 0.418552 0.769809 O\n0.382625 0.199442 0.994947 O\n0.699442 0.882625 0.494947 O\n0.730191 0.081448 0.937412 O\n0.882625 0.494947 0.699442 O\n0.494947 0.699442 0.882625 O\n","nsites":36,"nelements":4,"elements":["Ti","Sb","P","O"],"chemical_system":"O-P-Sb-Ti","density":3.435980575876124,"density_atomic":0.07413400912234648,"volume":485.6070840656639,"volume_molar":8.123317261934947,"formula_full":"Ti4 Sb2 P6 O24","formula_reduced":"Ti2Sb(PO4)3","formula_anonymous":"AB2C3D12","energy":-289.57012365,"energy_per_atom":-8.043614545833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-273.08212365,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0017351,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.690000Z","spacegroup":167},{"id":"mp-1187081","created_at":"2022-09-04T14:48:18.681945Z","structure_string":"Si1 Sn3\n1.0\n4.889904 0.000000 0.000000\n-2.072728 4.553863 0.000000\n-1.812027 -1.859236 4.537675\nSi Sn\n1 3\ndirect\n0.000000 0.500000 0.000000 Si\n0.506749 0.752962 0.772589 Sn\n0.493251 0.247038 0.227411 Sn\n0.000000 0.000000 0.500000 Sn\n","nsites":4,"nelements":2,"elements":["Si","Sn"],"chemical_system":"Si-Sn","density":6.314083156213393,"density_atomic":0.03958642746084164,"volume":101.04473317165954,"volume_molar":15.212640155409376,"formula_full":"Si1 Sn3","formula_reduced":"SiSn3","formula_anonymous":"AB3","energy":-16.1683988,"energy_per_atom":-4.0420997,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.1683988,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.01e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.946000Z","spacegroup":2},{"id":"mp-754697","created_at":"2022-09-04T14:48:18.685710Z","structure_string":"Li4 Co4 P4 O16\n1.0\n4.534585 0.346423 -0.069383\n0.959220 5.045043 -0.584768\n-0.807101 0.566077 14.826825\nLi Co P O\n4 4 4 16\ndirect\n0.741073 0.281066 0.004740 Li\n0.241007 0.281088 0.504708 Li\n0.758977 0.718957 0.495299 Li\n0.258941 0.718863 0.995247 Li\n0.633978 0.231642 0.699850 Co\n0.366011 0.768374 0.300145 Co\n0.133954 0.231418 0.199921 Co\n0.866034 0.768582 0.800065 Co\n0.719568 0.192902 0.370276 P\n0.219637 0.192954 0.870268 P\n0.780338 0.807027 0.129729 P\n0.280451 0.807129 0.629730 P\n0.459262 0.383435 0.314986 O\n0.959289 0.383673 0.815066 O\n0.040665 0.616341 0.184949 O\n0.540746 0.616584 0.685022 O\n0.506037 0.918123 0.192486 O\n0.006225 0.918310 0.692488 O\n0.993844 0.081795 0.307528 O\n0.493909 0.081855 0.807501 O\n0.682723 0.661380 0.043607 O\n0.182950 0.661227 0.543636 O\n0.817002 0.338774 0.456390 O\n0.317320 0.338554 0.956389 O\n0.599604 0.953159 0.396440 O\n0.099653 0.953144 0.896357 O\n0.900308 0.046843 0.103639 O\n0.400493 0.046800 0.603540 O\n","nsites":28,"nelements":4,"elements":["Li","Co","P","O"],"chemical_system":"Co-Li-O-P","density":3.1833098783282456,"density_atomic":0.08342933665013338,"volume":335.613360051272,"volume_molar":7.218253197019004,"formula_full":"Li4 Co4 P4 O16","formula_reduced":"LiCoPO4","formula_anonymous":"ABCD4","energy":-202.74696831,"energy_per_atom":-7.240963153928571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.20296831,"band_gap":2.4368,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:38:55.841000Z","spacegroup":2},{"id":"mp-865381","created_at":"2022-09-04T14:48:18.686633Z","structure_string":"Tm2 Ir1 Ru1\n1.0\n0.000000 3.370356 3.370356\n3.370356 0.000000 3.370356\n3.370356 3.370356 0.000000\nTm Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n","nsites":4,"nelements":3,"elements":["Tm","Ir","Ru"],"chemical_system":"Ir-Ru-Tm","density":13.687624690827963,"density_atomic":0.05223993962482528,"volume":76.56976690109217,"volume_molar":11.527847855969151,"formula_full":"Tm2 Ir1 Ru1","formula_reduced":"Tm2IrRu","formula_anonymous":"ABC2","energy":-29.9587485,"energy_per_atom":-7.489687125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.9587485,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0070377,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.230000Z","spacegroup":225},{"id":"mp-1017987","created_at":"2022-09-04T14:48:18.696028Z","structure_string":"Tc3 N1\n1.0\n1.410285 -2.442685 0.000000\n1.410285 2.442685 0.000000\n0.000000 0.000000 7.099200\nTc N\n3 1\ndirect\n0.666667 0.333333 0.500000 Tc\n0.333333 0.666667 0.803722 Tc\n0.333333 0.666667 0.196278 Tc\n0.666667 0.333333 0.000000 N\n","nsites":4,"nelements":2,"elements":["Tc","N"],"chemical_system":"N-Tc","density":10.45672055059406,"density_atomic":0.08177983539374158,"volume":48.91181280497064,"volume_molar":7.36384553845759,"formula_full":"Tc3 N1","formula_reduced":"Tc3N","formula_anonymous":"AB3","energy":-40.24980087,"energy_per_atom":-10.0624502175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.88880087,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.25e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:10.657000Z","spacegroup":187},{"id":"mp-1388558","created_at":"2022-09-04T14:48:18.746777Z","structure_string":"Mg2 Mn2 F10\n1.0\n5.285579 0.000000 0.000000\n-1.829759 4.973889 0.000000\n-1.193634 -2.781190 7.006135\nMg Mn F\n2 2 10\ndirect\n0.723230 0.476985 0.752787 Mg\n0.276770 0.523015 0.247213 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.598724 0.850510 0.250014 F\n0.401276 0.149490 0.749987 F\n0.402024 0.260183 0.369555 F\n0.138743 0.777798 0.123861 F\n0.226922 0.312576 0.056660 F\n0.873171 0.288196 0.436546 F\n0.773078 0.687424 0.943340 F\n0.126829 0.711804 0.563454 F\n0.861257 0.222202 0.876139 F\n0.597976 0.739817 0.630445 F\n","nsites":14,"nelements":3,"elements":["Mg","Mn","F"],"chemical_system":"F-Mg-Mn","density":3.1415753891990996,"density_atomic":0.07600827508484495,"volume":184.1904711608357,"volume_molar":7.923006742723379,"formula_full":"Mg2 Mn2 F10","formula_reduced":"MgMnF5","formula_anonymous":"ABC5","energy":-57.18230084,"energy_per_atom":-4.08445006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.22630084,"band_gap":0.0707,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0203132,"is_theoretical":true,"updated_at":"2021-11-28T01:39:06.903000Z","spacegroup":2},{"id":"mp-1233575","created_at":"2022-09-04T14:48:18.623275Z","structure_string":"Mg1 V8 O8 F8\n1.0\n-4.909555 -0.026852 -0.020756\n-0.016273 4.945427 -9.474512\n-0.042546 -4.757697 -3.063009\nMg V O F\n1 8 8 8\ndirect\n0.491006 0.857315 0.870603 Mg\n0.475914 0.266601 0.733212 V\n0.512543 0.002000 0.453815 V\n0.528096 0.710590 0.306314 V\n0.493044 0.508525 0.011312 V\n0.978832 0.241849 0.243500 V\n0.009705 0.752945 0.752110 V\n0.987314 0.476810 0.520778 V\n0.017445 0.024454 0.969160 V\n0.806941 0.307639 0.524934 O\n0.800426 0.070106 0.249610 O\n0.652800 0.828183 0.545560 O\n0.715633 0.557020 0.306791 O\n0.310600 0.426050 0.722081 O\n0.346114 0.694356 0.993407 O\n0.188259 0.941367 0.702612 O\n0.189325 0.183635 0.963198 O\n0.825147 0.571441 0.794412 F\n0.827117 0.835985 0.047793 F\n0.667191 0.066498 0.765812 F\n0.689135 0.323338 0.023976 F\n0.328883 0.930859 0.171160 F\n0.304571 0.175471 0.449928 F\n0.182930 0.657815 0.481833 F\n0.184917 0.414147 0.229420 F\n","nsites":25,"nelements":4,"elements":["Mg","V","O","F"],"chemical_system":"F-Mg-O-V","density":3.997832038149824,"density_atomic":0.08455623157727966,"volume":295.6612367138358,"volume_molar":7.122054339065596,"formula_full":"Mg1 V8 O8 F8","formula_reduced":"MgV8(OF)8","formula_anonymous":"AB8C8D8","energy":-196.79685355,"energy_per_atom":-7.871874142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.00485355,"band_gap":0.5638000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:39:08.677000Z","spacegroup":1},{"id":"mp-567379","created_at":"2022-09-04T14:48:18.633598Z","structure_string":"Bi4\n1.0\n4.658632 0.000000 0.000000\n0.000000 4.656154 0.000000\n0.000000 0.059357 6.456472\nBi\n4\ndirect\n0.250000 0.173683 0.236153 Bi\n0.250000 0.302467 0.734197 Bi\n0.750000 0.697533 0.265803 Bi\n0.750000 0.826317 0.763847 Bi\n","nsites":4,"nelements":1,"elements":["Bi"],"chemical_system":"Bi","density":9.9113686866849,"density_atomic":0.02856136622195172,"volume":140.0493228830796,"volume_molar":21.08491839361486,"formula_full":"Bi4","formula_reduced":"Bi","formula_anonymous":"A","energy":-15.31059097,"energy_per_atom":-3.8276477425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.31059097,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.49e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:39:00.673000Z","spacegroup":11},{"id":"mp-997035","created_at":"2022-09-04T14:48:18.639158Z","structure_string":"Cu2 O4 F2\n1.0\n3.226584 -4.097376 0.000000\n3.226584 4.097376 0.000000\n0.000000 0.000000 3.958103\nCu O F\n2 4 2\ndirect\n0.716159 0.716159 0.000000 Cu\n0.283841 0.283841 0.500000 Cu\n0.013906 0.786692 0.719426 O\n0.213308 0.986094 0.780574 O\n0.986094 0.213308 0.219426 O\n0.786692 0.013906 0.280574 O\n0.391522 0.608478 0.250000 F\n0.608478 0.391522 0.750000 F\n","nsites":8,"nelements":3,"elements":["Cu","O","F"],"chemical_system":"Cu-F-O","density":3.6348168681044473,"density_atomic":0.07644060306534832,"volume":104.6564218385467,"volume_molar":7.878196296870828,"formula_full":"Cu2 O4 F2","formula_reduced":"CuO2F","formula_anonymous":"ABC2","energy":-38.82869093,"energy_per_atom":-4.85358636625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.26069093,"band_gap":0.3263,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.4e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:38:52.133000Z","spacegroup":20},{"id":"mp-1176482","created_at":"2022-09-04T14:48:18.646640Z","structure_string":"Mn3 Cr2 Fe1 P6 O24\n1.0\n7.247863 -4.328351 0.000000\n7.247863 4.328351 0.000000\n4.663016 0.000000 7.037217\nMn Cr Fe P O\n3 2 1 6 24\ndirect\n0.145369 0.145369 0.145369 Mn\n0.354847 0.354847 0.354847 Mn\n0.645262 0.645262 0.645262 Mn\n0.999477 0.999477 0.999477 Cr\n0.500564 0.500564 0.500564 Cr\n0.853579 0.853579 0.853579 Fe\n0.951956 0.549684 0.249600 P\n0.249600 0.951956 0.549684 P\n0.549684 0.249600 0.951956 P\n0.451855 0.750180 0.048119 P\n0.750180 0.048119 0.451855 P\n0.048119 0.451855 0.750180 P\n0.513195 0.320896 0.104469 O\n0.104469 0.513195 0.320896 O\n0.248010 0.904927 0.063703 O\n0.320896 0.104469 0.513195 O\n0.606700 0.822638 0.004570 O\n0.440492 0.594961 0.250735 O\n0.904927 0.063703 0.248010 O\n0.594961 0.250735 0.440492 O\n0.987453 0.395300 0.180669 O\n0.250735 0.440492 0.594961 O\n0.935862 0.752571 0.092858 O\n0.180669 0.987453 0.395300 O\n0.822638 0.004570 0.606700 O\n0.063703 0.248010 0.904927 O\n0.748426 0.563637 0.405744 O\n0.004570 0.606700 0.822638 O\n0.405744 0.748426 0.563637 O\n0.092858 0.935862 0.752571 O\n0.563637 0.405744 0.748426 O\n0.395300 0.180669 0.987453 O\n0.680707 0.894352 0.486632 O\n0.752571 0.092858 0.935862 O\n0.894352 0.486632 0.680707 O\n0.486632 0.680707 0.894352 O\n","nsites":36,"nelements":5,"elements":["Mn","Cr","Fe","P","O"],"chemical_system":"Cr-Fe-Mn-O-P","density":3.3640009224009177,"density_atomic":0.0815340685971564,"volume":441.53322187156925,"volume_molar":7.386042256463614,"formula_full":"Mn3 Cr2 Fe1 P6 O24","formula_reduced":"Mn3Cr2Fe(PO4)6","formula_anonymous":"AB2C3D6E24","energy":-292.69762048,"energy_per_atom":-8.130489457777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-264.95162048,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.9998943,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.143000Z","spacegroup":146}]}