{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=45","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=43","results":[{"id":"mp-828","created_at":"2022-09-04T14:40:28.682218Z","structure_string":"Si1 Ni3\n1.0\n3.504672 0.000000 0.000000\n0.000000 3.504672 0.000000\n0.000000 0.000000 3.504672\nSi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n","nsites":4,"nelements":2,"elements":["Si","Ni"],"chemical_system":"Ni-Si","density":7.875710486012554,"density_atomic":0.09292185151211185,"volume":43.046925291610464,"volume_molar":6.480866084782057,"formula_full":"Si1 Ni3","formula_reduced":"SiNi3","formula_anonymous":"AB3","energy":-24.52903198,"energy_per_atom":-6.132257995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.60003198,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0371094,"is_theoretical":false,"updated_at":"2021-11-28T01:35:06.473000Z","spacegroup":221},{"id":"mp-1193632","created_at":"2022-09-04T14:40:29.609236Z","structure_string":"Yb6 Cu23\n1.0\n0.000000 6.029852 6.029852\n6.029852 0.000000 6.029852\n6.029852 6.029852 0.000000\nYb Cu\n6 23\ndirect\n0.717604 0.717604 0.282396 Yb\n0.282396 0.717604 0.282396 Yb\n0.717604 0.282396 0.282396 Yb\n0.282396 0.282396 0.717604 Yb\n0.717604 0.282396 0.717604 Yb\n0.282396 0.717604 0.717604 Yb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.877975 0.877975 0.366074 Cu\n0.877975 0.366074 0.877975 Cu\n0.366074 0.877975 0.877975 Cu\n0.877975 0.877975 0.877975 Cu\n0.122025 0.122025 0.633926 Cu\n0.122025 0.633926 0.122025 Cu\n0.633926 0.122025 0.122025 Cu\n0.122025 0.122025 0.122025 Cu\n0.674114 0.674114 0.977658 Cu\n0.674114 0.977658 0.674114 Cu\n0.977658 0.674114 0.674114 Cu\n0.674114 0.674114 0.674114 Cu\n0.325886 0.325886 0.022342 Cu\n0.325886 0.022342 0.325886 Cu\n0.022342 0.325886 0.325886 Cu\n0.325886 0.325886 0.325886 Cu\n","nsites":29,"nelements":2,"elements":["Yb","Cu"],"chemical_system":"Cu-Yb","density":9.466818699030457,"density_atomic":0.06613754105192621,"volume":438.4801663132802,"volume_molar":9.105480282782015,"formula_full":"Yb6 Cu23","formula_reduced":"Yb6Cu23","formula_anonymous":"A6B23","energy":-109.44267416,"energy_per_atom":-3.773885315862069,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.44267416,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0251153,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.555000Z","spacegroup":225},{"id":"mp-551905","created_at":"2022-09-04T14:40:29.931216Z","structure_string":"Os1 O4\n1.0\n2.396328 4.665668 0.000000\n-2.396328 4.665668 0.000000\n0.000000 2.402910 4.300992\nOs O\n1 4\ndirect\n0.000400 0.999600 0.500000 Os\n0.662845 0.079772 0.429615 O\n0.094410 0.678245 0.819782 O\n0.920228 0.337155 0.570385 O\n0.321755 0.905590 0.180218 O\n","nsites":5,"nelements":2,"elements":["Os","O"],"chemical_system":"O-Os","density":4.389479957096201,"density_atomic":0.05198897793545455,"volume":96.17423151129474,"volume_molar":11.58349519291689,"formula_full":"Os1 O4","formula_reduced":"OsO4","formula_anonymous":"AB4","energy":-38.65786241,"energy_per_atom":-7.731572482,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.90986241,"band_gap":3.2472000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001564,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.706000Z","spacegroup":5},{"id":"mp-1079896","created_at":"2022-09-04T14:40:29.698939Z","structure_string":"Ca2 H6 Ru1\n1.0\n0.000000 3.609247 3.609247\n3.609247 0.000000 3.609247\n3.609247 3.609247 0.000000\nCa H Ru\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.762367 0.762367 0.237633 H\n0.237633 0.762367 0.237633 H\n0.762367 0.237633 0.237633 H\n0.237633 0.237633 0.762367 H\n0.762367 0.237633 0.762367 H\n0.237633 0.762367 0.762367 H\n0.000000 0.000000 0.000000 Ru\n","nsites":9,"nelements":3,"elements":["Ca","H","Ru"],"chemical_system":"Ca-H-Ru","density":3.307089444906287,"density_atomic":0.09571118676935284,"volume":94.03289525276101,"volume_molar":6.29199256980514,"formula_full":"Ca2 H6 Ru1","formula_reduced":"Ca2H6Ru","formula_anonymous":"AB2C6","energy":-40.13235932,"energy_per_atom":-4.459151035555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.05835932,"band_gap":2.4473,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0042997,"is_theoretical":false,"updated_at":"2021-11-28T01:34:56.714000Z","spacegroup":225},{"id":"mp-1418","created_at":"2022-09-04T14:40:29.736884Z","structure_string":"Fe1 Ni3\n1.0\n3.537396 0.000000 0.000000\n0.000000 3.537396 0.000000\n0.000000 0.000000 3.537396\nFe Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n","nsites":4,"nelements":2,"elements":["Fe","Ni"],"chemical_system":"Fe-Ni","density":8.700535754337515,"density_atomic":0.09036680967508522,"volume":44.26403913540868,"volume_molar":6.664106856989495,"formula_full":"Fe1 Ni3","formula_reduced":"FeNi3","formula_anonymous":"AB3","energy":-26.16946867,"energy_per_atom":-6.5423671675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.16946867,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.7135299,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.214000Z","spacegroup":221},{"id":"mp-562177","created_at":"2022-09-04T14:40:29.752600Z","structure_string":"Ba4 Ca4 Co16 O28\n1.0\n6.400249 0.000000 0.000000\n0.000000 10.301096 0.000000\n0.000000 0.000000 11.103063\nBa Ca Co O\n4 4 16 28\ndirect\n0.505031 0.996983 0.164329 Ba\n0.005031 0.496983 0.335671 Ba\n0.994969 0.996983 0.664329 Ba\n0.494969 0.496983 0.835671 Ba\n0.504816 0.126792 0.826033 Ca\n0.495184 0.626792 0.173967 Ca\n0.995184 0.126792 0.326033 Ca\n0.004816 0.626792 0.673967 Ca\n0.237722 0.818549 0.421076 Co\n0.737722 0.318549 0.078924 Co\n0.998091 0.811540 0.173867 Co\n0.250551 0.306342 0.585632 Co\n0.749449 0.806342 0.414368 Co\n0.249449 0.306342 0.085632 Co\n0.501909 0.811540 0.673867 Co\n0.496899 0.554106 0.502205 Co\n0.498091 0.311540 0.326133 Co\n0.996899 0.054106 0.997795 Co\n0.762278 0.318549 0.578924 Co\n0.003101 0.554106 0.002205 Co\n0.001909 0.311540 0.826133 Co\n0.503101 0.054106 0.497795 Co\n0.750551 0.806342 0.914368 Co\n0.262278 0.818549 0.921076 Co\n0.487935 0.744724 0.501678 O\n0.069358 0.496298 0.846459 O\n0.430642 0.496298 0.346459 O\n0.930642 0.996298 0.153541 O\n0.211081 0.216161 0.736599 O\n0.987935 0.244724 0.998322 O\n0.270836 0.791743 0.259191 O\n0.770836 0.291743 0.240809 O\n0.715716 0.996883 0.398657 O\n0.288919 0.216161 0.236599 O\n0.711081 0.716161 0.763401 O\n0.012065 0.744724 0.001678 O\n0.764866 0.504300 0.550205 O\n0.992449 0.269380 0.492367 O\n0.229164 0.791743 0.759191 O\n0.007551 0.769380 0.507633 O\n0.784284 0.996883 0.898657 O\n0.264866 0.004300 0.949795 O\n0.507551 0.269380 0.992367 O\n0.235134 0.004300 0.449795 O\n0.569358 0.996298 0.653541 O\n0.215716 0.496883 0.101343 O\n0.512065 0.244724 0.498322 O\n0.729164 0.291743 0.740809 O\n0.284284 0.496883 0.601343 O\n0.735134 0.504300 0.050205 O\n0.788919 0.716161 0.263401 O\n0.492449 0.769380 0.007633 O\n","nsites":52,"nelements":4,"elements":["Ba","Ca","Co","O"],"chemical_system":"Ba-Ca-Co-O","density":4.764921718868742,"density_atomic":0.07103628395792672,"volume":732.0202733408535,"volume_molar":8.477556010062106,"formula_full":"Ba4 Ca4 Co16 O28","formula_reduced":"BaCaCo4O7","formula_anonymous":"ABC4D7","energy":-338.34503276000004,"energy_per_atom":-6.506635245384616,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-292.90103276,"band_gap":0.5924999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.2234726,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.426000Z","spacegroup":33},{"id":"mp-1017531","created_at":"2022-09-04T14:40:29.633191Z","structure_string":"V2 Pt2\n1.0\n2.708746 0.000000 0.000000\n0.000000 4.406270 0.000000\n0.000000 0.000000 4.809712\nV Pt\n2 2\ndirect\n0.000000 0.250000 0.170633 V\n0.000000 0.750000 0.829367 V\n0.500000 0.250000 0.681526 Pt\n0.500000 0.750000 0.318474 Pt\n","nsites":4,"nelements":2,"elements":["V","Pt"],"chemical_system":"Pt-V","density":14.233141125508912,"density_atomic":0.06967893925172831,"volume":57.40615518771383,"volume_molar":8.642698675770422,"formula_full":"V2 Pt2","formula_reduced":"VPt","formula_anonymous":"AB","energy":-32.51031696,"energy_per_atom":-8.12757924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.51031696,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.8e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:53.383000Z","spacegroup":51},{"id":"mp-1181702","created_at":"2022-09-04T14:40:28.061388Z","structure_string":"Cs6 H2 Se4 O16\n1.0\n6.502051 0.000000 0.000000\n0.000000 8.728884 0.000000\n0.000000 4.105084 10.265604\nCs H Se O\n6 2 4 16\ndirect\n0.250000 0.002547 0.262598 Cs\n0.750000 0.997453 0.737402 Cs\n0.250000 0.386245 0.448317 Cs\n0.750000 0.613755 0.551683 Cs\n0.250000 0.603675 0.051894 Cs\n0.750000 0.396325 0.948106 Cs\n0.250000 0.001847 0.774760 H\n0.750000 0.998153 0.225240 H\n0.250000 0.765853 0.678863 Se\n0.750000 0.234147 0.321137 Se\n0.250000 0.237211 0.823917 Se\n0.750000 0.762789 0.176083 Se\n0.037789 0.687772 0.766014 O\n0.537789 0.312228 0.233986 O\n0.962211 0.312228 0.233986 O\n0.462211 0.687772 0.766014 O\n0.250000 0.973271 0.647011 O\n0.750000 0.026729 0.352989 O\n0.250000 0.732717 0.539608 O\n0.750000 0.267283 0.460392 O\n0.036998 0.304803 0.737563 O\n0.536998 0.695197 0.262437 O\n0.963002 0.695197 0.262437 O\n0.463002 0.304803 0.737563 O\n0.250000 0.020067 0.863958 O\n0.750000 0.979933 0.136042 O\n0.250000 0.258236 0.966371 O\n0.750000 0.741764 0.033629 O\n","nsites":28,"nelements":4,"elements":["Cs","H","Se","O"],"chemical_system":"Cs-H-O-Se","density":3.9082408433461855,"density_atomic":0.04805786028035479,"volume":582.6310167921877,"volume_molar":12.53102140808742,"formula_full":"Cs6 H2 Se4 O16","formula_reduced":"Cs3H(SeO4)2","formula_anonymous":"AB2C3D8","energy":-151.9300118,"energy_per_atom":-5.42607185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.9380118,"band_gap":3.4879999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026957,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.362000Z","spacegroup":11},{"id":"mp-1192296","created_at":"2022-09-04T14:40:30.007137Z","structure_string":"Li8 Sn8 Sb8\n1.0\n4.600007 -7.967446 0.000000\n4.600007 7.967446 0.000000\n0.000000 0.000000 8.328422\nLi Sn Sb\n8 8 8\ndirect\n0.172270 0.344541 0.395705 Li\n0.172270 0.827730 0.395705 Li\n0.655459 0.827730 0.395705 Li\n0.827730 0.655459 0.895705 Li\n0.827730 0.172270 0.895705 Li\n0.344541 0.172270 0.895705 Li\n0.333333 0.666667 0.536538 Li\n0.666667 0.333333 0.036538 Li\n0.167564 0.335129 0.748945 Sn\n0.167564 0.832436 0.748945 Sn\n0.664871 0.832436 0.748945 Sn\n0.832436 0.664871 0.248945 Sn\n0.832436 0.167564 0.248945 Sn\n0.335129 0.167564 0.248945 Sn\n0.333333 0.666667 0.170528 Sn\n0.666667 0.333333 0.670528 Sn\n0.517093 0.034187 0.458278 Sb\n0.517093 0.482907 0.458278 Sb\n0.965813 0.482907 0.458278 Sb\n0.482907 0.965813 0.958278 Sb\n0.482907 0.517093 0.958278 Sb\n0.034187 0.517093 0.958278 Sb\n0.000000 0.000000 0.454002 Sb\n0.000000 0.000000 0.954002 Sb\n","nsites":24,"nelements":3,"elements":["Li","Sn","Sb"],"chemical_system":"Li-Sb-Sn","density":5.383785512600933,"density_atomic":0.039313426876415224,"volume":610.4784524494861,"volume_molar":15.318279881657386,"formula_full":"Li8 Sn8 Sb8","formula_reduced":"LiSnSb","formula_anonymous":"ABC","energy":-86.0846604,"energy_per_atom":-3.5868608500000003,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.5486604,"band_gap":0.2970999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0093356,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.267000Z","spacegroup":186},{"id":"mp-1200994","created_at":"2022-09-04T14:40:29.716706Z","structure_string":"Co2 H16 C4 N8 Cl4 O8\n1.0\n8.054137 0.000000 0.000000\n0.000000 7.410041 0.000000\n0.000000 3.927241 8.439832\nCo H C N Cl O\n2 16 4 8 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.312188 0.042453 0.897718 H\n0.812188 0.957547 0.602282 H\n0.687812 0.957547 0.102282 H\n0.187812 0.042453 0.397718 H\n0.308433 0.097627 0.046950 H\n0.808433 0.902373 0.453050 H\n0.691567 0.902373 0.953050 H\n0.191567 0.097627 0.546950 H\n0.398322 0.534291 0.264995 H\n0.898322 0.465709 0.235005 H\n0.601678 0.465709 0.735005 H\n0.101678 0.534291 0.764995 H\n0.298726 0.758995 0.231515 H\n0.798726 0.241005 0.268485 H\n0.701274 0.241005 0.768485 H\n0.201274 0.758995 0.731515 H\n0.195872 0.597067 0.121252 C\n0.695872 0.402933 0.378748 C\n0.804128 0.402933 0.878748 C\n0.304128 0.597067 0.621252 C\n0.312684 0.639741 0.204581 N\n0.812684 0.360259 0.295419 N\n0.687316 0.360259 0.795419 N\n0.187316 0.639741 0.704581 N\n0.214027 0.426328 0.097579 N\n0.714027 0.573672 0.402421 N\n0.785973 0.573672 0.902421 N\n0.285973 0.426328 0.597579 N\n0.016511 0.942924 0.273212 Cl\n0.516511 0.057076 0.226788 Cl\n0.983489 0.057076 0.726788 Cl\n0.483489 0.942924 0.773212 Cl\n0.239965 0.086472 0.963305 O\n0.739965 0.913528 0.536695 O\n0.760035 0.913528 0.036695 O\n0.260035 0.086472 0.463305 O\n0.066074 0.698741 0.060955 O\n0.566074 0.301259 0.439045 O\n0.933926 0.301259 0.939045 O\n0.433926 0.698741 0.560955 O\n","nsites":42,"nelements":6,"elements":["Co","H","C","N","Cl","O"],"chemical_system":"C-Cl-Co-H-N-O","density":1.8589832611152053,"density_atomic":0.08338268294428003,"volume":503.701710198822,"volume_molar":7.2222919044524625,"formula_full":"Co2 H16 C4 N8 Cl4 O8","formula_reduced":"CoH8C2N4(ClO2)2","formula_anonymous":"AB2C2D4E4F8","energy":-242.91350824,"energy_per_atom":-5.783654958095238,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-228.79750824,"band_gap":0.4463,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000842,"is_theoretical":false,"updated_at":"2021-11-28T01:34:48.633000Z","spacegroup":14},{"id":"mp-1103331","created_at":"2022-09-04T14:40:28.240947Z","structure_string":"Lu4 Co4 Ge4\n1.0\n0.000000 -4.180989 0.000000\n-6.731415 0.000000 0.000000\n0.000000 0.000000 -7.176696\nLu Co Ge\n4 4 4\ndirect\n0.750000 0.489999 0.702916 Lu\n0.750000 0.989999 0.797084 Lu\n0.250000 0.510001 0.297084 Lu\n0.250000 0.010001 0.202916 Lu\n0.750000 0.687731 0.083387 Co\n0.750000 0.187731 0.416613 Co\n0.250000 0.312269 0.916613 Co\n0.250000 0.812269 0.583387 Co\n0.750000 0.303478 0.088637 Ge\n0.750000 0.803478 0.411363 Ge\n0.250000 0.696522 0.911363 Ge\n0.250000 0.196522 0.588637 Ge\n","nsites":12,"nelements":3,"elements":["Lu","Co","Ge"],"chemical_system":"Co-Ge-Lu","density":10.080604517229983,"density_atomic":0.059411607704134645,"volume":201.9807317748259,"volume_molar":10.136303312965053,"formula_full":"Lu4 Co4 Ge4","formula_reduced":"LuCoGe","formula_anonymous":"ABC","energy":-73.11717355,"energy_per_atom":-6.093097795833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-73.11717355,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0074725,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.309000Z","spacegroup":62},{"id":"mp-1095038","created_at":"2022-09-04T14:40:32.696245Z","structure_string":"La2 Cu1 Ge6\n1.0\n2.087497 -11.139023 0.000000\n2.087497 11.139023 0.000000\n0.000000 0.000000 4.227903\nLa Cu Ge\n2 1 6\ndirect\n0.001725 0.998275 0.000000 La\n0.670842 0.329158 0.000000 La\n0.227602 0.772398 0.500000 Cu\n0.283571 0.716429 0.000000 Ge\n0.394558 0.605442 0.000000 Ge\n0.552978 0.447022 0.500000 Ge\n0.118983 0.881017 0.500000 Ge\n0.896152 0.103848 0.500000 Ge\n0.784589 0.215411 0.500000 Ge\n","nsites":9,"nelements":3,"elements":["La","Cu","Ge"],"chemical_system":"Cu-Ge-La","density":6.56375267521023,"density_atomic":0.045773543940924796,"volume":196.62012649960803,"volume_molar":13.156378644773842,"formula_full":"La2 Cu1 Ge6","formula_reduced":"La2CuGe6","formula_anonymous":"AB2C6","energy":-45.86958625,"energy_per_atom":-5.096620694444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.86958625,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0234772,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.600000Z","spacegroup":38}]}