{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=42","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=40","results":[{"id":"mp-1008911","created_at":"2022-09-04T14:42:59.048824Z","structure_string":"Li1 Mn1 As1\n1.0\n0.000000 3.007618 3.007618\n3.007618 0.000000 3.007618\n3.007618 3.007618 0.000000\nLi Mn As\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 As\n","nsites":3,"nelements":3,"elements":["Li","Mn","As"],"chemical_system":"As-Li-Mn","density":4.1748340878280805,"density_atomic":0.05513447367569483,"volume":54.412417494836866,"volume_molar":10.922641241526474,"formula_full":"Li1 Mn1 As1","formula_reduced":"LiMnAs","formula_anonymous":"ABC","energy":-16.60216282,"energy_per_atom":-5.534054273333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.60216282,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.5069881,"is_theoretical":false,"updated_at":"2021-11-28T01:35:59.365000Z","spacegroup":216},{"id":"mp-1226709","created_at":"2022-09-04T14:42:58.138617Z","structure_string":"Ce1 Al1 Cu4\n1.0\n2.859987 -4.953642 0.000000\n2.859987 4.953642 0.000000\n0.000000 0.000000 4.469892\nCe Al Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Ce\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Cu\n0.331514 0.165757 0.500000 Cu\n0.834243 0.165757 0.500000 Cu\n0.834243 0.668486 0.500000 Cu\n","nsites":6,"nelements":3,"elements":["Ce","Al","Cu"],"chemical_system":"Al-Ce-Cu","density":5.523391455320003,"density_atomic":0.04737350837430668,"volume":126.65306425255467,"volume_molar":12.712043010236808,"formula_full":"Ce1 Al1 Cu4","formula_reduced":"CeAlCu4","formula_anonymous":"ABC4","energy":-25.577512469999995,"energy_per_atom":-4.2629187449999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.577512469999995,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.2612118,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.136000Z","spacegroup":187},{"id":"mp-18230","created_at":"2022-09-04T14:42:58.913282Z","structure_string":"Si2 Hg8 Se12\n1.0\n3.811701 6.612479 0.000000\n-3.811701 6.612479 0.000000\n0.000000 4.522241 12.384416\nSi Hg Se\n2 8 12\ndirect\n0.677711 0.140051 0.397033 Si\n0.140051 0.677711 0.897033 Si\n0.275110 0.673842 0.308998 Hg\n0.673842 0.275110 0.808998 Hg\n0.795670 0.897620 0.154789 Hg\n0.897620 0.795670 0.654789 Hg\n0.547311 0.772583 0.958460 Hg\n0.772583 0.547311 0.458460 Hg\n0.081623 0.270654 0.142376 Hg\n0.270654 0.081623 0.642376 Hg\n0.542791 0.030712 0.767967 Se\n0.030712 0.542791 0.267967 Se\n0.992090 0.971378 0.446751 Se\n0.971378 0.992090 0.946751 Se\n0.970353 0.481093 0.945383 Se\n0.481093 0.970353 0.445383 Se\n0.707805 0.250905 0.213381 Se\n0.250905 0.707805 0.713381 Se\n0.423327 0.908622 0.147796 Se\n0.908622 0.423327 0.647796 Se\n0.479215 0.429135 0.476565 Se\n0.429135 0.479215 0.976565 Se\n","nsites":22,"nelements":3,"elements":["Si","Hg","Se"],"chemical_system":"Hg-Se-Si","density":6.938034596598787,"density_atomic":0.03523984759165429,"volume":624.2932788736058,"volume_molar":17.08900909499449,"formula_full":"Si2 Hg8 Se12","formula_reduced":"Si(Hg2Se3)2","formula_anonymous":"AB4C6","energy":-66.52369233,"energy_per_atom":-3.023804196818182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-60.85969233,"band_gap":0.1443000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022808,"is_theoretical":false,"updated_at":"2021-11-28T01:36:02.433000Z","spacegroup":9},{"id":"mp-1111489","created_at":"2022-09-04T14:42:58.918953Z","structure_string":"K3 In1 F6\n1.0\n0.000000 4.616260 4.616260\n4.616260 0.000000 4.616260\n4.616260 4.616260 0.000000\nK In F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.772478 0.227522 0.227522 F\n0.227522 0.227522 0.772478 F\n0.227522 0.772478 0.772478 F\n0.227522 0.772478 0.227522 F\n0.772478 0.227522 0.772478 F\n0.772478 0.772478 0.227522 F\n","nsites":10,"nelements":3,"elements":["K","In","F"],"chemical_system":"F-In-K","density":2.9211515020643324,"density_atomic":0.05082755511694647,"volume":196.7436752956447,"volume_molar":11.84818106270107,"formula_full":"K3 In1 F6","formula_reduced":"K3InF6","formula_anonymous":"AB3C6","energy":-47.15969244,"energy_per_atom":-4.715969244,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.38769244,"band_gap":5.1959,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009127,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.725000Z","spacegroup":225},{"id":"mp-1048253","created_at":"2022-09-04T14:42:58.147849Z","structure_string":"Ti4 Zn4 O8\n1.0\n1.474102 7.298972 0.000000\n-1.474102 7.298972 0.000000\n0.000000 5.881382 9.647677\nTi Zn O\n4 4 8\ndirect\n0.883254 0.883254 0.725346 Ti\n0.646944 0.646944 0.537037 Ti\n0.353056 0.353056 0.462963 Ti\n0.116746 0.116746 0.274654 Ti\n0.471668 0.471668 0.905061 Zn\n0.528332 0.528332 0.094939 Zn\n0.863101 0.863101 0.140680 Zn\n0.136899 0.136899 0.859320 Zn\n0.507250 0.507250 0.315138 O\n0.876134 0.876134 0.567449 O\n0.123866 0.123866 0.432551 O\n0.492750 0.492750 0.684862 O\n0.288028 0.288028 0.821350 O\n0.190927 0.190927 0.616828 O\n0.711972 0.711972 0.178650 O\n0.809073 0.809073 0.383172 O\n","nsites":16,"nelements":3,"elements":["Ti","Zn","O"],"chemical_system":"O-Ti-Zn","density":4.6479065887129885,"density_atomic":0.0770686938856124,"volume":207.60699569850848,"volume_molar":7.813990942857079,"formula_full":"Ti4 Zn4 O8","formula_reduced":"TiZnO2","formula_anonymous":"ABC2","energy":-115.36699979,"energy_per_atom":-7.210437486875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.87099979,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.1355493,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.511000Z","spacegroup":12},{"id":"mp-1204730","created_at":"2022-09-04T14:42:58.923381Z","structure_string":"Th4 Se4 I8 O56\n1.0\n8.755942 0.000000 0.000000\n0.000000 8.369917 0.000000\n0.000000 2.424036 19.313532\nTh Se I O\n4 4 8 56\ndirect\n0.940286 0.109853 0.377334 Th\n0.559714 0.109853 0.877334 Th\n0.059714 0.890147 0.622666 Th\n0.440286 0.890147 0.122666 Th\n0.814643 0.944280 0.216309 Se\n0.685357 0.944280 0.716309 Se\n0.185357 0.055720 0.783691 Se\n0.314643 0.055720 0.283691 Se\n0.717255 0.758014 0.496379 I\n0.782745 0.758014 0.996379 I\n0.282745 0.241986 0.503621 I\n0.217255 0.241986 0.003621 I\n0.240323 0.774104 0.457207 I\n0.259677 0.774104 0.957207 I\n0.759677 0.225896 0.542793 I\n0.740323 0.225896 0.042793 I\n0.736918 0.962843 0.452025 O\n0.763082 0.962843 0.952025 O\n0.263082 0.037157 0.547975 O\n0.236918 0.037157 0.047975 O\n0.838709 0.767246 0.571200 O\n0.661291 0.767246 0.071200 O\n0.161291 0.232754 0.428800 O\n0.338709 0.232754 0.928800 O\n0.525782 0.739184 0.527979 O\n0.974218 0.739184 0.027979 O\n0.474218 0.260816 0.472021 O\n0.025782 0.260816 0.972021 O\n0.057951 0.879762 0.425719 O\n0.442049 0.879762 0.925719 O\n0.942049 0.120238 0.574281 O\n0.557951 0.120238 0.074281 O\n0.161900 0.726285 0.547292 O\n0.338100 0.726285 0.047292 O\n0.838100 0.273715 0.452708 O\n0.661900 0.273715 0.952708 O\n0.227334 0.584739 0.425124 O\n0.272666 0.584739 0.925124 O\n0.772666 0.415261 0.574876 O\n0.727334 0.415261 0.074876 O\n0.796582 0.043375 0.288308 O\n0.703418 0.043375 0.788308 O\n0.203418 0.956625 0.711692 O\n0.296582 0.956625 0.211692 O\n0.630729 0.886574 0.202607 O\n0.869271 0.886574 0.702607 O\n0.369271 0.113426 0.797393 O\n0.130729 0.113426 0.297393 O\n0.924844 0.788449 0.234181 O\n0.575156 0.788449 0.734181 O\n0.075156 0.211551 0.765819 O\n0.424844 0.211551 0.265819 O\n0.867088 0.078951 0.150316 O\n0.632912 0.078951 0.650316 O\n0.132912 0.921049 0.849684 O\n0.367088 0.921049 0.349684 O\n0.914817 0.409069 0.306722 O\n0.585183 0.409069 0.806722 O\n0.085183 0.590931 0.693278 O\n0.414817 0.590931 0.193278 O\n0.773848 0.462755 0.306735 O\n0.726152 0.462755 0.806735 O\n0.226152 0.537245 0.693265 O\n0.273848 0.537245 0.193265 O\n0.673766 0.364742 0.333663 O\n0.826234 0.364742 0.833663 O\n0.326234 0.635258 0.666337 O\n0.173766 0.635258 0.166337 O\n0.766318 0.622327 0.436911 O\n0.733682 0.622327 0.936911 O\n0.233682 0.377673 0.563089 O\n0.266318 0.377673 0.063089 O\n","nsites":72,"nelements":4,"elements":["Th","Se","I","O"],"chemical_system":"I-O-Se-Th","density":3.7016000210951203,"density_atomic":0.050868246304599275,"volume":1415.4213135020163,"volume_molar":11.838703311962822,"formula_full":"Th4 Se4 I8 O56","formula_reduced":"ThSe(IO7)2","formula_anonymous":"ABC2D14","energy":-385.58536579,"energy_per_atom":-5.355352302638889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-385.58536579,"band_gap":0.6483,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0933855,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.947000Z","spacegroup":14},{"id":"mp-1110840","created_at":"2022-09-04T14:42:58.933590Z","structure_string":"K2 Pr1 Cu1 F6\n1.0\n6.421510 -0.000000 -0.000000\n3.210755 5.561191 -0.000000\n3.210755 1.853730 5.243141\nK Pr Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.247935 0.752065 0.247935 F\n0.752065 0.752065 0.247935 F\n0.752065 0.247935 0.752065 F\n0.752065 0.247935 0.247935 F\n0.247935 0.752065 0.752065 F\n0.247935 0.247935 0.752065 F\n","nsites":10,"nelements":4,"elements":["K","Pr","Cu","F"],"chemical_system":"Cu-F-K-Pr","density":3.5176273403624236,"density_atomic":0.0534076524097584,"volume":187.23908557667377,"volume_molar":11.275801291164154,"formula_full":"K2 Pr1 Cu1 F6","formula_reduced":"K2PrCuF6","formula_anonymous":"ABC2D6","energy":-53.09417647,"energy_per_atom":-5.309417647,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.32217647,"band_gap":0.3159999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009127,"is_theoretical":true,"updated_at":"2021-11-28T01:36:01.066000Z","spacegroup":225},{"id":"mp-697563","created_at":"2022-09-04T14:42:58.934360Z","structure_string":"Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n","nsites":35,"nelements":6,"elements":["Ca","Mg","B","H","C","O"],"chemical_system":"B-C-Ca-H-Mg-O","density":2.623205530026553,"density_atomic":0.10127980710830657,"volume":345.57727743864785,"volume_molar":5.946042880551743,"formula_full":"Ca4 Mg1 B4 H6 C2 O18","formula_reduced":"Ca4MgB4H6(CO9)2","formula_anonymous":"AB2C4D4E6F18","energy":-251.18453805,"energy_per_atom":-7.176701087142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-238.81853805,"band_gap":4.2989,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008508,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.040000Z","spacegroup":12},{"id":"mp-631301","created_at":"2022-09-04T14:42:58.162174Z","structure_string":"Hg1 P1 Rh1\n1.0\n0.000000 3.121712 3.121712\n3.121712 0.000000 3.121712\n3.121712 3.121712 0.000000\nHg P Rh\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 Rh\n","nsites":3,"nelements":3,"elements":["Hg","P","Rh"],"chemical_system":"Hg-P-Rh","density":9.12844518870082,"density_atomic":0.04930747435795626,"volume":60.84270263410723,"volume_molar":12.213443982713883,"formula_full":"Hg1 P1 Rh1","formula_reduced":"HgPRh","formula_anonymous":"ABC","energy":-10.66560704,"energy_per_atom":-3.5552023466666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.66560704,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0029119,"is_theoretical":true,"updated_at":"2021-11-28T01:35:57.830000Z","spacegroup":216},{"id":"mp-1185598","created_at":"2022-09-04T14:42:58.940605Z","structure_string":"Gd1 Lu1 Rh2\n1.0\n0.000000 3.420052 3.420052\n3.420052 0.000000 3.420052\n3.420052 3.420052 0.000000\nGd Lu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n","nsites":4,"nelements":3,"elements":["Gd","Lu","Rh"],"chemical_system":"Gd-Lu-Rh","density":11.166725787068248,"density_atomic":0.04999560955287539,"volume":80.00702533228637,"volume_molar":12.04533920849786,"formula_full":"Gd1 Lu1 Rh2","formula_reduced":"GdLuRh2","formula_anonymous":"ABC2","energy":-36.85804734,"energy_per_atom":-9.214511835,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.85804734,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9522674,"is_theoretical":true,"updated_at":"2021-11-28T01:35:55.580000Z","spacegroup":225},{"id":"mp-1203057","created_at":"2022-09-04T14:42:58.951058Z","structure_string":"Lu12 Mn12 Sn24\n1.0\n8.960464 0.000000 0.000000\n0.000000 10.257350 0.000000\n0.000000 0.000000 11.278790\nLu Mn Sn\n12 12 24\ndirect\n0.240433 0.828513 0.452346 Lu\n0.240433 0.171487 0.547654 Lu\n0.759567 0.328513 0.047654 Lu\n0.759567 0.671487 0.952346 Lu\n0.759567 0.171487 0.547654 Lu\n0.759567 0.828513 0.452346 Lu\n0.240433 0.671487 0.952346 Lu\n0.240433 0.328513 0.047654 Lu\n0.000000 0.834715 0.179029 Lu\n0.000000 0.165285 0.820971 Lu\n0.000000 0.334715 0.320971 Lu\n0.000000 0.665285 0.679029 Lu\n0.249198 0.588601 0.250927 Mn\n0.249198 0.411399 0.749073 Mn\n0.750802 0.088601 0.249073 Mn\n0.750802 0.911399 0.750927 Mn\n0.750802 0.411399 0.749073 Mn\n0.750802 0.588601 0.250927 Mn\n0.249198 0.911399 0.750927 Mn\n0.249198 0.088601 0.249073 Mn\n0.244049 0.500000 0.500000 Mn\n0.755951 0.000000 0.000000 Mn\n0.755951 0.500000 0.500000 Mn\n0.244049 0.000000 0.000000 Mn\n0.336652 0.837766 0.181282 Sn\n0.336652 0.162234 0.818718 Sn\n0.663348 0.337766 0.318718 Sn\n0.663348 0.662234 0.681282 Sn\n0.663348 0.162234 0.818718 Sn\n0.663348 0.837766 0.181282 Sn\n0.336652 0.662234 0.681282 Sn\n0.336652 0.337766 0.318718 Sn\n0.500000 0.542231 0.123628 Sn\n0.500000 0.457769 0.876372 Sn\n0.500000 0.042231 0.376372 Sn\n0.500000 0.957769 0.623628 Sn\n0.000000 0.540546 0.122771 Sn\n0.000000 0.459454 0.877229 Sn\n0.000000 0.040546 0.377229 Sn\n0.000000 0.959454 0.622771 Sn\n0.500000 0.628256 0.405735 Sn\n0.500000 0.371744 0.594265 Sn\n0.500000 0.128256 0.094265 Sn\n0.500000 0.871744 0.905735 Sn\n0.000000 0.628879 0.397811 Sn\n0.000000 0.371121 0.602189 Sn\n0.000000 0.128879 0.102189 Sn\n0.000000 0.871121 0.897811 Sn\n","nsites":48,"nelements":3,"elements":["Lu","Mn","Sn"],"chemical_system":"Lu-Mn-Sn","density":8.982996187130542,"density_atomic":0.046303418216447734,"volume":1036.6405299846656,"volume_molar":13.00582331060137,"formula_full":"Lu12 Mn12 Sn24","formula_reduced":"LuMnSn2","formula_anonymous":"ABC2","energy":-276.13970192,"energy_per_atom":-5.752910456666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-276.13970192,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.4821026,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.675000Z","spacegroup":55},{"id":"mp-1025158","created_at":"2022-09-04T14:42:59.181976Z","structure_string":"K2 Pu1 O4\n1.0\n-2.169635 2.169635 6.678967\n2.169635 -2.169635 6.678967\n2.169635 2.169635 -6.678967\nK Pu O\n2 1 4\ndirect\n0.351942 0.351942 0.000000 K\n0.648058 0.648058 0.000000 K\n0.000000 0.000000 0.000000 Pu\n0.143711 0.143711 0.000000 O\n0.856289 0.856289 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":7,"nelements":3,"elements":["K","Pu","O"],"chemical_system":"K-O-Pu","density":5.0993192123880675,"density_atomic":0.05566156265798376,"volume":125.76003377792271,"volume_molar":10.819208934185786,"formula_full":"K2 Pu1 O4","formula_reduced":"K2PuO4","formula_anonymous":"AB2C4","energy":-55.53312443,"energy_per_atom":-7.93330349,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.78512443,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0013571,"is_theoretical":true,"updated_at":"2021-11-28T01:36:01.036000Z","spacegroup":139}]}