{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=20","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=18","results":[{"id":"mp-999200","created_at":"2022-09-04T14:44:20.302036Z","structure_string":"Si4\n1.0\n-3.345046 3.345046 1.931045\n3.345046 -3.345046 1.931045\n3.345046 3.345046 -1.931045\nSi\n4\ndirect\n0.178625 0.178625 0.357251 Si\n0.821375 0.821375 0.642749 Si\n0.821375 0.178625 0.000000 Si\n0.178625 0.821375 0.000000 Si\n","nsites":4,"nelements":1,"elements":["Si"],"chemical_system":"Si","density":2.1584136263449913,"density_atomic":0.046281072726650795,"volume":86.42842017999756,"volume_molar":13.012102799709247,"formula_full":"Si4","formula_reduced":"Si","formula_anonymous":"A","energy":-21.28886658,"energy_per_atom":-5.322216645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.28886658,"band_gap":0.4397999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.88e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:35.744000Z","spacegroup":139},{"id":"mp-1225653","created_at":"2022-09-04T14:44:20.314350Z","structure_string":"Dy2 In3 Cu1\n1.0\n0.000000 0.000000 -3.383405\n-2.669031 -4.620042 0.000000\n-8.107319 4.677862 0.000000\nDy In Cu\n2 3 1\ndirect\n0.500000 0.000032 0.015972 Dy\n0.500000 0.499838 0.489186 Dy\n0.500000 0.499871 0.830077 In\n0.500000 0.499864 0.173652 In\n0.500000 0.999939 0.658659 In\n0.500000 0.000256 0.332454 Cu\n","nsites":6,"nelements":3,"elements":["Dy","In","Cu"],"chemical_system":"Cu-Dy-In","density":7.203397655153178,"density_atomic":0.03550876505695296,"volume":168.9723647211195,"volume_molar":16.959589415010665,"formula_full":"Dy2 In3 Cu1","formula_reduced":"Dy2In3Cu","formula_anonymous":"AB2C3","energy":-20.35198357,"energy_per_atom":-3.391997261666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.35198357,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024833,"is_theoretical":true,"updated_at":"2021-11-28T01:36:31.792000Z","spacegroup":25},{"id":"mp-862873","created_at":"2022-09-04T14:44:20.317318Z","structure_string":"Ac1 Ag1 Hg2\n1.0\n0.000000 3.777083 3.777083\n3.777083 0.000000 3.777083\n3.777083 3.777083 0.000000\nAc Ag Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n","nsites":4,"nelements":3,"elements":["Ac","Ag","Hg"],"chemical_system":"Ac-Ag-Hg","density":11.341115452937503,"density_atomic":0.03711593542738264,"volume":107.77042135516167,"volume_molar":16.22521617913234,"formula_full":"Ac1 Ag1 Hg2","formula_reduced":"AcAgHg2","formula_anonymous":"ABC2","energy":-8.87566,"energy_per_atom":-2.218915,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.87566,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013731,"is_theoretical":true,"updated_at":"2021-11-28T01:36:33.647000Z","spacegroup":225},{"id":"mp-961685","created_at":"2022-09-04T14:44:20.319781Z","structure_string":"Na1 Ca1 As1\n1.0\n0.000000 3.484055 3.484055\n3.484055 0.000000 3.484055\n3.484055 3.484055 0.000000\nNa Ca As\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 As\n","nsites":3,"nelements":3,"elements":["Na","Ca","As"],"chemical_system":"As-Ca-Na","density":2.709004488648613,"density_atomic":0.03546796345444867,"volume":84.58337349571494,"volume_molar":16.979099371561624,"formula_full":"Na1 Ca1 As1","formula_reduced":"NaCaAs","formula_anonymous":"ABC","energy":-10.55803732,"energy_per_atom":-3.5193457733333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.55803732,"band_gap":1.5819,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005303,"is_theoretical":true,"updated_at":"2021-11-28T01:36:40.003000Z","spacegroup":216},{"id":"mp-32028","created_at":"2022-09-04T14:44:20.331433Z","structure_string":"Mn2 P8 O24\n1.0\n13.547786 0.000000 0.000000\n0.000000 5.086812 0.000000\n0.000000 1.133019 7.092522\nMn P O\n2 8 24\ndirect\n0.736018 0.508359 0.491426 Mn\n0.236018 0.491641 0.508574 Mn\n0.170628 0.145702 0.907482 P\n0.324291 0.773782 0.114130 P\n0.670628 0.854298 0.092518 P\n0.874441 0.996733 0.547011 P\n0.374441 0.003267 0.452989 P\n0.097263 0.981115 0.556836 P\n0.597263 0.018885 0.443164 P\n0.824291 0.226218 0.885870 P\n0.663822 0.805398 0.548384 O\n0.115705 0.197017 0.073149 O\n0.603500 0.025577 0.223144 O\n0.814645 0.218777 0.432245 O\n0.711281 0.612112 0.227014 O\n0.763843 0.050778 0.051391 O\n0.103500 0.974423 0.776856 O\n0.858091 0.723545 0.490899 O\n0.358091 0.276455 0.509101 O\n0.615705 0.802983 0.926851 O\n0.487197 0.927463 0.498132 O\n0.612636 0.292656 0.497170 O\n0.263843 0.949222 0.948609 O\n0.748130 0.388418 0.755755 O\n0.112636 0.707344 0.502830 O\n0.314645 0.781223 0.567755 O\n0.163822 0.194602 0.451616 O\n0.211281 0.387888 0.772986 O\n0.861588 0.989329 0.765112 O\n0.248130 0.611582 0.244245 O\n0.361588 0.010671 0.234888 O\n0.987197 0.072537 0.501868 O\n0.406684 0.637496 0.038506 O\n0.906684 0.362504 0.961494 O\n","nsites":34,"nelements":3,"elements":["Mn","P","O"],"chemical_system":"Mn-O-P","density":2.5196164651326414,"density_atomic":0.06956074270985778,"volume":488.7814401553493,"volume_molar":8.657384216150088,"formula_full":"Mn2 P8 O24","formula_reduced":"Mn(PO3)4","formula_anonymous":"AB4C12","energy":-261.63455053,"energy_per_atom":-7.695133839117648,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-241.81055053,"band_gap":0.4387999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9991707,"is_theoretical":true,"updated_at":"2021-11-28T01:36:39.128000Z","spacegroup":4},{"id":"mp-1042710","created_at":"2022-09-04T14:44:20.340520Z","structure_string":"Mg2 Cr8 O12\n1.0\n1.499172 -5.066281 0.000000\n1.499172 5.066281 0.000000\n0.000000 0.000000 15.242716\nMg Cr O\n2 8 12\ndirect\n0.340943 0.659057 0.750000 Mg\n0.659057 0.340943 0.250000 Mg\n0.136317 0.863683 0.045781 Cr\n0.594802 0.405198 0.636485 Cr\n0.863683 0.136317 0.954219 Cr\n0.405198 0.594802 0.363515 Cr\n0.136317 0.863683 0.454219 Cr\n0.863683 0.136317 0.545781 Cr\n0.405198 0.594802 0.136485 Cr\n0.594802 0.405198 0.863515 Cr\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.958451 0.041549 0.838192 O\n0.041549 0.958451 0.161808 O\n0.041549 0.958451 0.338192 O\n0.958451 0.041549 0.661808 O\n0.213485 0.786515 0.918046 O\n0.786515 0.213485 0.081954 O\n0.786515 0.213485 0.418046 O\n0.213485 0.786515 0.581954 O\n0.698581 0.301419 0.750000 O\n0.301419 0.698581 0.250000 O\n","nsites":22,"nelements":3,"elements":["Mg","Cr","O"],"chemical_system":"Cr-Mg-O","density":4.708668331322088,"density_atomic":0.0950144351126146,"volume":231.54376462823558,"volume_molar":6.3381324667797445,"formula_full":"Mg2 Cr8 O12","formula_reduced":"MgCr4O6","formula_anonymous":"AB4C6","energy":-188.0360682,"energy_per_atom":-8.547094009090909,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-163.8000682,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":27.999866,"is_theoretical":true,"updated_at":"2021-11-28T01:36:34.515000Z","spacegroup":63},{"id":"mp-561311","created_at":"2022-09-04T14:44:20.343892Z","structure_string":"K8 P8 W4 O36\n1.0\n4.118603 7.061532 0.000000\n-4.118603 7.061532 0.000000\n0.000000 2.424664 15.572274\nK P W O\n8 8 4 36\ndirect\n0.275297 0.426203 0.473510 K\n0.426203 0.275297 0.973510 K\n0.797956 0.493948 0.261841 K\n0.506052 0.202044 0.238159 K\n0.202044 0.506052 0.738159 K\n0.724703 0.573797 0.526490 K\n0.493948 0.797956 0.761841 K\n0.573797 0.724703 0.026490 K\n0.953910 0.791193 0.344976 P\n0.842378 0.231681 0.077614 P\n0.768319 0.157622 0.422386 P\n0.208807 0.046090 0.155024 P\n0.046090 0.208807 0.655024 P\n0.791193 0.953910 0.844976 P\n0.157622 0.768319 0.922386 P\n0.231681 0.842378 0.577614 P\n0.254577 0.969886 0.364375 W\n0.969886 0.254577 0.864375 W\n0.745423 0.030114 0.635625 W\n0.030114 0.745423 0.135625 W\n0.679309 0.371772 0.130951 O\n0.474807 0.811594 0.315060 O\n0.137805 0.966116 0.915503 O\n0.525193 0.188406 0.684940 O\n0.098705 0.142093 0.750634 O\n0.830112 0.312864 0.981746 O\n0.943669 0.616599 0.379638 O\n0.036115 0.214134 0.103473 O\n0.785866 0.963885 0.396527 O\n0.628228 0.320691 0.369049 O\n0.859524 0.214901 0.643543 O\n0.214134 0.036115 0.603473 O\n0.857907 0.901295 0.749366 O\n0.140476 0.785099 0.356457 O\n0.312864 0.830112 0.481746 O\n0.687136 0.169888 0.518254 O\n0.383401 0.056331 0.120362 O\n0.188406 0.525193 0.184940 O\n0.862195 0.033884 0.084497 O\n0.152845 0.297040 0.885976 O\n0.297040 0.152845 0.385976 O\n0.963885 0.785866 0.896527 O\n0.371772 0.679309 0.630951 O\n0.847155 0.702960 0.114024 O\n0.702960 0.847155 0.614024 O\n0.169888 0.687136 0.018254 O\n0.785099 0.140476 0.856457 O\n0.616599 0.943669 0.879638 O\n0.033884 0.862195 0.584497 O\n0.901295 0.857907 0.249366 O\n0.056331 0.383401 0.620362 O\n0.966116 0.137805 0.415503 O\n0.320691 0.628228 0.869049 O\n0.142093 0.098705 0.250634 O\n0.811594 0.474807 0.815060 O\n0.214900 0.859524 0.143543 O\n","nsites":56,"nelements":4,"elements":["K","P","W","O"],"chemical_system":"K-O-P-W","density":3.431660393793164,"density_atomic":0.06182400444921432,"volume":905.7970362628567,"volume_molar":9.74078080779598,"formula_full":"K8 P8 W4 O36","formula_reduced":"K2P2WO9","formula_anonymous":"AB2C2D9","energy":-425.22843585,"energy_per_atom":-7.593364925892857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-382.74443585,"band_gap":4.0835,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001018,"is_theoretical":false,"updated_at":"2021-11-28T01:36:37.279000Z","spacegroup":15},{"id":"mp-998864","created_at":"2022-09-04T14:44:20.031647Z","structure_string":"Br1\n1.0\n-1.280514 1.941999 3.896745\n1.280514 -1.941999 3.896745\n1.280514 1.941999 -3.896745\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n","nsites":1,"nelements":1,"elements":["Br"],"chemical_system":"Br","density":3.423121443241446,"density_atomic":0.025799107900603573,"volume":38.76103018184613,"volume_molar":23.342437975768583,"formula_full":"Br1","formula_reduced":"Br","formula_anonymous":"A","energy":-1.55302833,"energy_per_atom":-1.55302833,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.55302833,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000402,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.553000Z","spacegroup":71},{"id":"mp-1114163","created_at":"2022-09-04T14:44:20.348872Z","structure_string":"Rb2 Sc1 Tl1 I6\n1.0\n0.000000 6.256123 6.256123\n6.256123 0.000000 6.256123\n6.256123 6.256123 0.000000\nRb Sc Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.768564 0.231436 0.231436 I\n0.231436 0.231436 0.768564 I\n0.231436 0.768564 0.768564 I\n0.231436 0.768564 0.231436 I\n0.768564 0.231436 0.768564 I\n0.768564 0.768564 0.231436 I\n","nsites":10,"nelements":4,"elements":["Rb","Sc","Tl","I"],"chemical_system":"I-Rb-Sc-Tl","density":4.006923962021946,"density_atomic":0.020419926205409483,"volume":489.7177345014538,"volume_molar":29.491491298360632,"formula_full":"Rb2 Sc1 Tl1 I6","formula_reduced":"Rb2ScTlI6","formula_anonymous":"ABC2D6","energy":-34.08553217,"energy_per_atom":-3.408553217,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.81153217,"band_gap":2.3969,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006421,"is_theoretical":true,"updated_at":"2021-11-28T01:36:37.164000Z","spacegroup":225},{"id":"mp-1186967","created_at":"2022-09-04T14:44:21.204762Z","structure_string":"Sc3 Hg1\n1.0\n4.478438 0.000000 0.000000\n0.000000 4.478438 0.000000\n0.000000 0.000000 4.478438\nSc Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Hg\n","nsites":4,"nelements":2,"elements":["Sc","Hg"],"chemical_system":"Hg-Sc","density":6.201649401191562,"density_atomic":0.0445328297941553,"volume":89.8213748932923,"volume_molar":13.522924071603404,"formula_full":"Sc3 Hg1","formula_reduced":"Sc3Hg","formula_anonymous":"AB3","energy":-20.17132867,"energy_per_atom":-5.0428321675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.17132867,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.8842652,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.309000Z","spacegroup":221},{"id":"mp-1201052","created_at":"2022-09-04T14:44:20.333308Z","structure_string":"Ba8 Ge40 Pt6\n1.0\n10.895786 0.000000 0.000000\n0.000000 10.895786 0.000000\n0.000000 0.000000 10.895786\nBa Ge Pt\n8 40 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.250000 0.500000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.683266 0.316734 0.683266 Ge\n0.316734 0.683266 0.316734 Ge\n0.683266 0.683266 0.316734 Ge\n0.316734 0.316734 0.683266 Ge\n0.316734 0.683266 0.683266 Ge\n0.683266 0.316734 0.316734 Ge\n0.316734 0.316734 0.316734 Ge\n0.683266 0.683266 0.683266 Ge\n0.183266 0.183266 0.816734 Ge\n0.816734 0.816734 0.183266 Ge\n0.183266 0.816734 0.183266 Ge\n0.816734 0.183266 0.816734 Ge\n0.816734 0.183266 0.183266 Ge\n0.183266 0.816734 0.816734 Ge\n0.816734 0.816734 0.816734 Ge\n0.183266 0.183266 0.183266 Ge\n0.620015 0.184487 0.500000 Ge\n0.815513 0.500000 0.620015 Ge\n0.500000 0.379985 0.815513 Ge\n0.379985 0.815513 0.500000 Ge\n0.184487 0.500000 0.379985 Ge\n0.500000 0.620015 0.184487 Ge\n0.620015 0.815513 0.500000 Ge\n0.815513 0.500000 0.379985 Ge\n0.379985 0.184487 0.500000 Ge\n0.184487 0.500000 0.620015 Ge\n0.500000 0.620015 0.815513 Ge\n0.500000 0.379985 0.184487 Ge\n0.120015 0.000000 0.684487 Ge\n0.315513 0.120015 0.000000 Ge\n0.000000 0.315513 0.879985 Ge\n0.879985 0.000000 0.315513 Ge\n0.684487 0.879985 0.000000 Ge\n0.000000 0.684487 0.120015 Ge\n0.120015 0.000000 0.315513 Ge\n0.315513 0.879985 0.000000 Ge\n0.879985 0.000000 0.684487 Ge\n0.684487 0.120015 0.000000 Ge\n0.000000 0.315513 0.120015 Ge\n0.000000 0.684487 0.879985 Ge\n0.000000 0.500000 0.750000 Pt\n0.500000 0.250000 0.000000 Pt\n0.750000 0.000000 0.500000 Pt\n0.000000 0.500000 0.250000 Pt\n0.500000 0.750000 0.000000 Pt\n0.250000 0.000000 0.500000 Pt\n","nsites":54,"nelements":3,"elements":["Ba","Ge","Pt"],"chemical_system":"Ba-Ge-Pt","density":6.642938906844047,"density_atomic":0.041746307263575394,"volume":1293.5275845850977,"volume_molar":14.42556516910049,"formula_full":"Ba8 Ge40 Pt6","formula_reduced":"Ba4Ge20Pt3","formula_anonymous":"A3B4C20","energy":-252.83939489,"energy_per_atom":-4.682211016481482,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-252.83939489,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0039683,"is_theoretical":false,"updated_at":"2021-11-28T01:36:31.238000Z","spacegroup":223},{"id":"mp-777383","created_at":"2022-09-04T14:44:20.440479Z","structure_string":"Li4 Cr2 P8 O24\n1.0\n6.389341 5.049938 0.000000\n-6.389341 5.049938 0.000000\n0.000000 1.554879 8.066924\nLi Cr P O\n4 2 8 24\ndirect\n0.447230 0.818231 0.932606 Li\n0.818231 0.447230 0.432606 Li\n0.176357 0.547934 0.569038 Li\n0.547934 0.176357 0.069038 Li\n0.818742 0.108201 0.742286 Cr\n0.108201 0.818742 0.242286 Cr\n0.926326 0.757827 0.688059 P\n0.757827 0.926326 0.188059 P\n0.821225 0.447914 0.927094 P\n0.447914 0.821225 0.427094 P\n0.492181 0.144800 0.575885 P\n0.144800 0.492181 0.075885 P\n0.175536 0.021681 0.817272 P\n0.021681 0.175536 0.317272 P\n0.832814 0.890305 0.643774 O\n0.970155 0.648484 0.560535 O\n0.890305 0.832814 0.143774 O\n0.648484 0.970155 0.060535 O\n0.813818 0.638513 0.853139 O\n0.638513 0.813818 0.353139 O\n0.276573 0.983931 0.953411 O\n0.781021 0.337000 0.795438 O\n0.983931 0.276573 0.453411 O\n0.393989 0.709267 0.590909 O\n0.337000 0.781021 0.295438 O\n0.709267 0.393989 0.090909 O\n0.102509 0.840887 0.753148 O\n0.321604 0.574395 0.993049 O\n0.840887 0.102509 0.253148 O\n0.574395 0.321604 0.493049 O\n0.567937 0.055651 0.709549 O\n0.023664 0.468644 0.932155 O\n0.055651 0.567937 0.209549 O\n0.468644 0.023664 0.432155 O\n0.297974 0.135261 0.653725 O\n0.135261 0.297974 0.153725 O\n0.037310 0.112775 0.848310 O\n0.112775 0.037310 0.348310 O\n","nsites":38,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.435545275352396,"density_atomic":0.07299674960305297,"volume":520.5711241478444,"volume_molar":8.249875224236195,"formula_full":"Li4 Cr2 P8 O24","formula_reduced":"Li2Cr(PO3)4","formula_anonymous":"AB2C4D12","energy":-286.77760676,"energy_per_atom":-7.546779125263159,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-266.29160676,"band_gap":3.491,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9974261,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.504000Z","spacegroup":9}]}