{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_magnetic&page=18","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_magnetic&page=16","results":[{"id":"mp-530846","created_at":"2022-09-04T14:43:24.689778Z","structure_string":"Li15 Nb16 O48\n1.0\n9.896674 -5.229781 0.000000\n9.896674 5.229781 0.000000\n7.133059 0.000000 8.626369\nLi Nb O\n15 16 48\ndirect\n0.140435 0.140708 0.639833 Li\n0.639833 0.140435 0.140708 Li\n0.140708 0.639833 0.140435 Li\n0.390495 0.390495 0.390495 Li\n0.641422 0.139288 0.641000 Li\n0.641000 0.641422 0.139288 Li\n0.139288 0.641000 0.641422 Li\n0.889232 0.391001 0.392334 Li\n0.391001 0.392334 0.889232 Li\n0.392334 0.889232 0.391001 Li\n0.640294 0.640294 0.640294 Li\n0.890885 0.390766 0.889954 Li\n0.889954 0.890885 0.390766 Li\n0.390766 0.889954 0.890885 Li\n0.889564 0.889564 0.889564 Li\n0.999986 0.999986 0.999986 Nb\n0.003186 0.001906 0.494432 Nb\n0.494432 0.003186 0.001906 Nb\n0.001906 0.494432 0.003186 Nb\n0.249147 0.249147 0.249147 Nb\n0.000260 0.499025 0.499252 Nb\n0.499025 0.499252 0.000260 Nb\n0.249002 0.249601 0.750114 Nb\n0.750114 0.249002 0.249601 Nb\n0.249601 0.750114 0.249002 Nb\n0.499450 0.499450 0.499450 Nb\n0.749970 0.248126 0.749962 Nb\n0.248126 0.749962 0.749970 Nb\n0.749962 0.749970 0.248126 Nb\n0.499252 0.000260 0.499025 Nb\n0.749734 0.749734 0.749734 Nb\n0.182782 0.053133 0.365701 O\n0.365701 0.182782 0.053133 O\n0.053133 0.365701 0.182782 O\n0.429034 0.110209 0.305275 O\n0.110209 0.305275 0.429034 O\n0.678592 0.054647 0.358580 O\n0.179489 0.054738 0.859535 O\n0.305275 0.429034 0.110209 O\n0.359760 0.179463 0.554130 O\n0.859535 0.179489 0.054738 O\n0.054647 0.358580 0.678592 O\n0.554130 0.359760 0.179463 O\n0.428306 0.110374 0.805817 O\n0.919395 0.105388 0.316425 O\n0.179463 0.554130 0.359760 O\n0.608543 0.305654 0.428740 O\n0.105388 0.316425 0.919395 O\n0.358580 0.678592 0.054647 O\n0.678139 0.054720 0.859419 O\n0.805817 0.428306 0.110374 O\n0.305654 0.428740 0.608543 O\n0.860542 0.178992 0.554336 O\n0.054738 0.859535 0.179489 O\n0.428740 0.608543 0.305654 O\n0.554647 0.359706 0.678921 O\n0.929341 0.109356 0.805156 O\n0.110374 0.805817 0.428306 O\n0.178992 0.554336 0.860542 O\n0.678921 0.554647 0.359706 O\n0.316425 0.919395 0.105388 O\n0.610370 0.304845 0.928584 O\n0.359706 0.678921 0.554647 O\n0.859419 0.678139 0.054720 O\n0.804751 0.428161 0.609562 O\n0.054720 0.859419 0.678139 O\n0.554336 0.860542 0.178992 O\n0.428161 0.609562 0.804751 O\n0.928584 0.610370 0.304845 O\n0.609562 0.804751 0.428161 O\n0.109356 0.805156 0.929341 O\n0.678916 0.554216 0.859658 O\n0.805156 0.929341 0.109356 O\n0.304845 0.928584 0.610370 O\n0.859658 0.678916 0.554216 O\n0.554216 0.859658 0.678916 O\n0.928739 0.611874 0.804022 O\n0.611874 0.804022 0.928739 O\n0.804022 0.928739 0.611874 O\n","nsites":79,"nelements":3,"elements":["Li","Nb","O"],"chemical_system":"Li-Nb-O","density":4.386018294719443,"density_atomic":0.08847005484624965,"volume":892.9575112990779,"volume_molar":6.806982057901694,"formula_full":"Li15 Nb16 O48","formula_reduced":"Li15Nb16O48","formula_anonymous":"A15B16C48","energy":-655.03875445,"energy_per_atom":-8.291629803164557,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-622.06275445,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.9003594,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.018000Z","spacegroup":146},{"id":"mp-1249484","created_at":"2022-09-04T14:43:24.714532Z","structure_string":"K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n","nsites":40,"nelements":6,"elements":["K","Mg","Al","Si","O","F"],"chemical_system":"Al-F-K-Mg-O-Si","density":2.5762423611335534,"density_atomic":0.07366069288239187,"volume":543.0304608166638,"volume_molar":8.175514680014034,"formula_full":"K2 Mg6 Al2 Si6 O20 F4","formula_reduced":"KMg3AlSi3(O5F)2","formula_anonymous":"ABC2D3E3F10","energy":-284.09984947000004,"energy_per_atom":-7.102496236750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-268.51184947,"band_gap":3.6185,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0017692,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.353000Z","spacegroup":4},{"id":"mp-1198551","created_at":"2022-09-04T14:43:24.729136Z","structure_string":"Ba4 Ti4 S24 O84\n1.0\n13.388563 0.000000 0.000000\n0.000000 7.317761 0.000000\n0.000000 0.943242 18.419835\nBa Ti S O\n4 4 24 84\ndirect\n0.745790 0.938678 0.509027 Ba\n0.245790 0.061322 0.990973 Ba\n0.254210 0.061322 0.490973 Ba\n0.754210 0.938678 0.009027 Ba\n0.132271 0.701004 0.754017 Ti\n0.632271 0.298996 0.745983 Ti\n0.867729 0.298996 0.245983 Ti\n0.367729 0.701004 0.254017 Ti\n0.195512 0.558881 0.594674 S\n0.695512 0.441119 0.905326 S\n0.804488 0.441119 0.405326 S\n0.304488 0.558881 0.094674 S\n0.022029 0.784999 0.598147 S\n0.522029 0.215001 0.901853 S\n0.977971 0.215001 0.401853 S\n0.477971 0.784999 0.098147 S\n0.266943 0.060180 0.768094 S\n0.766943 0.939820 0.731906 S\n0.733057 0.939820 0.231906 S\n0.233057 0.060180 0.268094 S\n0.352057 0.737881 0.836611 S\n0.852057 0.262119 0.663389 S\n0.647943 0.262119 0.163389 S\n0.147943 0.737881 0.336611 S\n0.011404 0.785954 0.901099 S\n0.511404 0.214046 0.598901 S\n0.988596 0.214046 0.098901 S\n0.488596 0.785954 0.401099 S\n0.048275 0.399544 0.876159 S\n0.548275 0.600456 0.623841 S\n0.951725 0.600456 0.123841 S\n0.451725 0.399544 0.376159 S\n0.029098 0.762109 0.679766 O\n0.529098 0.237891 0.820234 O\n0.970902 0.237891 0.320234 O\n0.470902 0.762109 0.179766 O\n0.193243 0.563780 0.676261 O\n0.693243 0.436220 0.823739 O\n0.806757 0.436220 0.323739 O\n0.306757 0.563780 0.176261 O\n0.921374 0.761360 0.573895 O\n0.421374 0.238640 0.926105 O\n0.078626 0.238640 0.426105 O\n0.578626 0.761360 0.073895 O\n0.077608 0.598928 0.571498 O\n0.577608 0.401072 0.928502 O\n0.922392 0.401072 0.428502 O\n0.422392 0.598928 0.071498 O\n0.077647 0.942169 0.570366 O\n0.577647 0.057831 0.929634 O\n0.922353 0.057831 0.429634 O\n0.422353 0.942169 0.070366 O\n0.255105 0.705811 0.563293 O\n0.755105 0.294189 0.936707 O\n0.744895 0.294189 0.436707 O\n0.244895 0.705811 0.063293 O\n0.250352 0.664295 0.815853 O\n0.750352 0.335705 0.684147 O\n0.749648 0.335705 0.184147 O\n0.249648 0.664295 0.315853 O\n0.195374 0.939127 0.727592 O\n0.695374 0.060873 0.772408 O\n0.804626 0.060873 0.272408 O\n0.304626 0.939127 0.227592 O\n0.226529 0.097178 0.838465 O\n0.726529 0.902822 0.661535 O\n0.773471 0.902822 0.161535 O\n0.273471 0.097178 0.338465 O\n0.363973 0.922779 0.781458 O\n0.863973 0.077221 0.718542 O\n0.636027 0.077221 0.218542 O\n0.136027 0.922779 0.281458 O\n0.348362 0.799922 0.909587 O\n0.848362 0.200078 0.590413 O\n0.651638 0.200078 0.090413 O\n0.151638 0.799922 0.409587 O\n0.210214 0.376787 0.571820 O\n0.710214 0.623213 0.928180 O\n0.789786 0.623213 0.428180 O\n0.289786 0.376787 0.071820 O\n0.305003 0.205560 0.721989 O\n0.805003 0.794440 0.778011 O\n0.694997 0.794440 0.278011 O\n0.194997 0.205560 0.221989 O\n0.431751 0.622860 0.816052 O\n0.931751 0.377140 0.683948 O\n0.568249 0.377140 0.183948 O\n0.068249 0.622860 0.316052 O\n0.082806 0.477076 0.802214 O\n0.582806 0.522924 0.697786 O\n0.917194 0.522924 0.197786 O\n0.417194 0.477076 0.302214 O\n0.977863 0.569394 0.904237 O\n0.477863 0.430606 0.595763 O\n0.022137 0.430606 0.095763 O\n0.522137 0.569394 0.404237 O\n0.044479 0.822465 0.823517 O\n0.544479 0.177535 0.676483 O\n0.955521 0.177535 0.176483 O\n0.455521 0.822465 0.323517 O\n0.918566 0.873715 0.916361 O\n0.418566 0.126285 0.583639 O\n0.081434 0.126285 0.083639 O\n0.581434 0.873715 0.416361 O\n0.093786 0.808567 0.950157 O\n0.593786 0.191433 0.549843 O\n0.906214 0.191433 0.049843 O\n0.406214 0.808567 0.450157 O\n0.978445 0.254949 0.869111 O\n0.478445 0.745051 0.630889 O\n0.021555 0.745051 0.130889 O\n0.521555 0.254949 0.369111 O\n0.130659 0.376704 0.926207 O\n0.630659 0.623296 0.573793 O\n0.869341 0.623296 0.073793 O\n0.369341 0.376704 0.426207 O\n","nsites":116,"nelements":4,"elements":["Ba","Ti","S","O"],"chemical_system":"Ba-O-S-Ti","density":2.626325803727318,"density_atomic":0.06427766116142278,"volume":1804.6705170041123,"volume_molar":9.368948171397188,"formula_full":"Ba4 Ti4 S24 O84","formula_reduced":"BaTi(S2O7)3","formula_anonymous":"ABC6D21","energy":-798.1619111399999,"energy_per_atom":-6.880706130517241,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-740.45391114,"band_gap":2.7332,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000909,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.036000Z","spacegroup":14},{"id":"mp-1194397","created_at":"2022-09-04T14:43:24.503102Z","structure_string":"Be2 Zn26\n1.0\n0.000000 6.098973 6.098973\n6.098973 0.000000 6.098973\n6.098973 6.098973 0.000000\nBe Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.802034 0.561251 0.197966 Zn\n0.197966 0.438749 0.802034 Zn\n0.561251 0.802034 0.438749 Zn\n0.438749 0.197966 0.561251 Zn\n0.302034 0.938749 0.697966 Zn\n0.697966 0.061251 0.302034 Zn\n0.938749 0.302034 0.061251 Zn\n0.061251 0.697966 0.938749 Zn\n0.197966 0.802034 0.561251 Zn\n0.802034 0.197966 0.438749 Zn\n0.438749 0.561251 0.802034 Zn\n0.561251 0.438749 0.197966 Zn\n0.697966 0.302034 0.938749 Zn\n0.302034 0.697966 0.061251 Zn\n0.061251 0.938749 0.302034 Zn\n0.938749 0.061251 0.697966 Zn\n0.561251 0.197966 0.802034 Zn\n0.438749 0.802034 0.197966 Zn\n0.802034 0.438749 0.561251 Zn\n0.197966 0.561251 0.438749 Zn\n0.938749 0.697966 0.302034 Zn\n0.061251 0.302034 0.697966 Zn\n0.302034 0.061251 0.938749 Zn\n0.697966 0.938749 0.061251 Zn\n","nsites":28,"nelements":2,"elements":["Be","Zn"],"chemical_system":"Be-Zn","density":6.289824465849093,"density_atomic":0.06171033491444367,"volume":453.73275058091497,"volume_molar":9.75872318364372,"formula_full":"Be2 Zn26","formula_reduced":"BeZn13","formula_anonymous":"AB13","energy":-34.47201448,"energy_per_atom":-1.2311433742857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.47201448,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033835,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.209000Z","spacegroup":226},{"id":"mp-1215495","created_at":"2022-09-04T14:43:24.509371Z","structure_string":"Yb1 Zn1 Cu1 Si2\n1.0\n-2.033387 2.033387 5.063640\n2.033387 -2.033387 5.063640\n2.033387 2.033387 -5.063640\nYb Zn Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Cu\n0.614962 0.614962 0.000000 Si\n0.385038 0.385038 0.000000 Si\n","nsites":5,"nelements":4,"elements":["Yb","Zn","Cu","Si"],"chemical_system":"Cu-Si-Yb-Zn","density":7.101834635622897,"density_atomic":0.0597045055152418,"volume":83.7457735701967,"volume_molar":10.086576729896246,"formula_full":"Yb1 Zn1 Cu1 Si2","formula_reduced":"YbZnCuSi2","formula_anonymous":"ABCD2","energy":-19.74516989,"energy_per_atom":-3.949033978,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.88716989,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017555,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.459000Z","spacegroup":119},{"id":"mp-866012","created_at":"2022-09-04T14:43:53.372708Z","structure_string":"Hf2 Zn1 Re1\n1.0\n0.000000 3.299497 3.299497\n3.299497 0.000000 3.299497\n3.299497 3.299497 0.000000\nHf Zn Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n","nsites":4,"nelements":3,"elements":["Hf","Zn","Re"],"chemical_system":"Hf-Re-Zn","density":14.067113188818993,"density_atomic":0.05567840455027363,"volume":71.84113898932368,"volume_molar":10.815936283810784,"formula_full":"Hf2 Zn1 Re1","formula_reduced":"Hf2ZnRe","formula_anonymous":"ABC2","energy":-34.80715059,"energy_per_atom":-8.7017876475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.80715059,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000463,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.052000Z","spacegroup":225},{"id":"mp-1194307","created_at":"2022-09-04T14:43:33.567436Z","structure_string":"Sr4 Tm8 S16\n1.0\n3.944423 0.000000 0.000000\n0.000000 12.010221 0.000000\n0.000000 0.000000 14.198708\nSr Tm S\n4 8 16\ndirect\n0.250000 0.760748 0.334717 Sr\n0.250000 0.260748 0.165283 Sr\n0.750000 0.239252 0.665283 Sr\n0.750000 0.739252 0.834717 Sr\n0.250000 0.438251 0.389962 Tm\n0.250000 0.938251 0.110038 Tm\n0.750000 0.561749 0.610038 Tm\n0.750000 0.061749 0.889962 Tm\n0.250000 0.417489 0.901033 Tm\n0.250000 0.917489 0.598967 Tm\n0.750000 0.582511 0.098967 Tm\n0.750000 0.082511 0.401033 Tm\n0.250000 0.204334 0.832733 S\n0.250000 0.704334 0.667267 S\n0.750000 0.795666 0.167267 S\n0.750000 0.295666 0.332733 S\n0.250000 0.126610 0.529109 S\n0.250000 0.626610 0.970891 S\n0.750000 0.873390 0.470891 S\n0.750000 0.373390 0.029109 S\n0.250000 0.026588 0.284493 S\n0.250000 0.526588 0.215507 S\n0.750000 0.973412 0.715507 S\n0.750000 0.473412 0.784493 S\n0.250000 0.411439 0.577239 S\n0.250000 0.911439 0.922761 S\n0.750000 0.588561 0.422761 S\n0.750000 0.088561 0.077239 S\n","nsites":28,"nelements":3,"elements":["Sr","Tm","S"],"chemical_system":"S-Sr-Tm","density":5.468123056485245,"density_atomic":0.041626962520949114,"volume":672.6409592318624,"volume_molar":14.466923347984634,"formula_full":"Sr4 Tm8 S16","formula_reduced":"Sr(TmS2)2","formula_anonymous":"AB2C4","energy":-176.45056611,"energy_per_atom":-6.301805932500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.40256611,"band_gap":1.8435,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0025758,"is_theoretical":false,"updated_at":"2021-11-28T01:36:23.849000Z","spacegroup":62},{"id":"mp-1017401","created_at":"2022-09-04T14:43:24.696246Z","structure_string":"Mg12 Cd2 Si2\n1.0\n5.083572 0.000000 0.000000\n0.000000 6.139356 0.000000\n0.000000 0.000000 10.855478\nMg Cd Si\n12 2 2\ndirect\n0.000000 0.249052 0.586166 Mg\n0.000000 0.750948 0.586166 Mg\n0.000000 0.500000 0.833993 Mg\n0.500000 0.756300 0.910733 Mg\n0.500000 0.243700 0.910733 Mg\n0.500000 0.500000 0.667126 Mg\n0.000000 0.749052 0.086166 Mg\n0.000000 0.250948 0.086166 Mg\n0.000000 0.000000 0.333993 Mg\n0.500000 0.256300 0.410733 Mg\n0.500000 0.743700 0.410733 Mg\n0.500000 0.000000 0.167126 Mg\n0.500000 0.000000 0.656484 Cd\n0.500000 0.500000 0.156484 Cd\n0.000000 0.000000 0.848599 Si\n0.000000 0.500000 0.348599 Si\n","nsites":16,"nelements":3,"elements":["Mg","Cd","Si"],"chemical_system":"Cd-Mg-Si","density":2.806725173586566,"density_atomic":0.04722579035000917,"volume":338.7979297205535,"volume_molar":12.751805137336003,"formula_full":"Mg12 Cd2 Si2","formula_reduced":"Mg6CdSi","formula_anonymous":"ABC6","energy":-31.29039963,"energy_per_atom":-1.955649976875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.43239963,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0027171,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.476000Z","spacegroup":38},{"id":"mp-30","created_at":"2022-09-04T14:43:33.698594Z","structure_string":"Cu1\n1.0\n0.000000 1.810631 1.810631\n1.810631 0.000000 1.810631\n1.810631 1.810631 0.000000\nCu\n1\ndirect\n0.000000 0.000000 0.000000 Cu\n","nsites":1,"nelements":1,"elements":["Cu"],"chemical_system":"Cu","density":8.888274633075854,"density_atomic":0.08423258894724725,"volume":11.871889639130941,"volume_molar":7.149419049403213,"formula_full":"Cu1","formula_reduced":"Cu","formula_anonymous":"A","energy":-4.09920667,"energy_per_atom":-4.09920667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-4.09920667,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.58e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:23.758000Z","spacegroup":225},{"id":"mp-1009750","created_at":"2022-09-04T14:43:24.699582Z","structure_string":"Sc1 N1\n1.0\n0.000000 2.447805 2.447805\n2.447805 0.000000 2.447805\n2.447805 2.447805 0.000000\nSc N\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 N\n","nsites":2,"nelements":2,"elements":["Sc","N"],"chemical_system":"N-Sc","density":3.337838835388863,"density_atomic":0.06818197032333866,"volume":29.33326787881636,"volume_molar":8.832453405850938,"formula_full":"Sc1 N1","formula_reduced":"ScN","formula_anonymous":"AB","energy":-18.24878893,"energy_per_atom":-9.124394465,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.88778893,"band_gap":2.4152,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003049,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.813000Z","spacegroup":216},{"id":"mp-13076","created_at":"2022-09-04T14:43:24.703836Z","structure_string":"Ir2 N4\n1.0\n2.780109 0.000000 0.000000\n0.000000 4.095479 0.000000\n0.000000 0.000000 4.930313\nIr N\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.371923 0.908697 N\n0.500000 0.628077 0.091303 N\n0.000000 0.128077 0.408697 N\n0.000000 0.871923 0.591303 N\n","nsites":6,"nelements":2,"elements":["Ir","N"],"chemical_system":"Ir-N","density":13.029127751895928,"density_atomic":0.10688339302256392,"volume":56.135942453972746,"volume_molar":5.634309119218061,"formula_full":"Ir2 N4","formula_reduced":"IrN2","formula_anonymous":"AB2","energy":-49.72818839,"energy_per_atom":-8.288031398333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.28418839,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003414,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.963000Z","spacegroup":58},{"id":"mp-720736","created_at":"2022-09-04T14:43:33.528175Z","structure_string":"Ba8 B16 H64 O64\n1.0\n17.999964 0.000000 0.000000\n0.000000 8.921137 0.000000\n0.000000 4.973661 11.247100\nBa B H O\n8 16 64 64\ndirect\n0.718832 0.132202 0.199912 Ba\n0.781168 0.132202 0.699912 Ba\n0.281168 0.867798 0.800088 Ba\n0.218832 0.867798 0.300088 Ba\n0.575662 0.582902 0.753284 Ba\n0.924338 0.582902 0.253284 Ba\n0.424338 0.417098 0.246716 Ba\n0.075662 0.417098 0.746716 Ba\n0.506429 0.196543 0.060463 B\n0.993571 0.196543 0.560463 B\n0.493571 0.803457 0.939537 B\n0.006429 0.803457 0.439537 B\n0.733831 0.268162 0.915899 B\n0.766169 0.268162 0.415899 B\n0.266169 0.731838 0.084101 B\n0.233831 0.731838 0.584101 B\n0.520860 0.734850 0.309328 B\n0.979140 0.734850 0.809328 B\n0.479140 0.265150 0.690672 B\n0.020860 0.265150 0.190672 B\n0.798156 0.764975 0.579378 B\n0.701844 0.764975 0.079378 B\n0.201844 0.235025 0.420622 B\n0.298156 0.235025 0.920622 B\n0.563120 0.028887 0.195657 H\n0.936880 0.028887 0.695657 H\n0.436880 0.971113 0.804343 H\n0.063120 0.971113 0.304343 H\n0.437132 0.893443 0.201890 H\n0.062868 0.893443 0.701890 H\n0.562868 0.106557 0.798110 H\n0.937132 0.106557 0.298110 H\n0.248185 0.219999 0.784890 H\n0.251815 0.219999 0.284890 H\n0.751815 0.780001 0.215110 H\n0.748185 0.780001 0.715110 H\n0.449446 0.996093 0.392851 H\n0.050554 0.996093 0.892851 H\n0.550554 0.003907 0.607149 H\n0.949446 0.003907 0.107149 H\n0.776772 0.591193 0.838191 H\n0.723228 0.591193 0.338191 H\n0.223228 0.408807 0.161809 H\n0.276772 0.408807 0.661809 H\n0.770835 0.410793 0.028336 H\n0.729165 0.410793 0.528336 H\n0.229165 0.589207 0.971664 H\n0.270835 0.589207 0.471664 H\n0.076263 0.470469 0.117420 H\n0.423737 0.470469 0.617420 H\n0.923737 0.529531 0.882580 H\n0.576263 0.529531 0.382580 H\n0.161101 0.206943 0.984866 H\n0.338899 0.206943 0.484866 H\n0.838899 0.793057 0.015134 H\n0.661101 0.793057 0.515134 H\n0.719059 0.446485 0.572545 H\n0.780941 0.446485 0.072545 H\n0.280941 0.553515 0.427455 H\n0.219059 0.553515 0.927455 H\n0.627080 0.979377 0.552683 H\n0.872920 0.979377 0.052683 H\n0.372920 0.020623 0.447317 H\n0.127080 0.020623 0.947317 H\n0.222342 0.376760 0.376307 H\n0.277658 0.376760 0.876307 H\n0.777658 0.623240 0.623693 H\n0.722342 0.623240 0.123693 H\n0.397477 0.246984 0.556134 H\n0.102523 0.246984 0.056134 H\n0.602523 0.753016 0.443866 H\n0.897477 0.753016 0.943866 H\n0.449527 0.280628 0.915937 H\n0.050473 0.280628 0.415937 H\n0.550473 0.719372 0.084063 H\n0.949527 0.719372 0.584063 H\n0.859993 0.262793 0.852195 H\n0.640007 0.262793 0.352195 H\n0.140007 0.737207 0.147805 H\n0.359993 0.737207 0.647805 H\n0.783767 0.645059 0.871083 H\n0.716233 0.645059 0.371083 H\n0.216233 0.354941 0.128917 H\n0.283767 0.354941 0.628917 H\n0.894477 0.792275 0.425196 H\n0.605523 0.792275 0.925196 H\n0.105523 0.207725 0.574804 H\n0.394477 0.207725 0.074804 H\n0.553740 0.791157 0.875806 O\n0.946260 0.791157 0.375806 O\n0.446260 0.208843 0.124194 O\n0.053740 0.208843 0.624194 O\n0.571342 0.119296 0.114837 O\n0.928658 0.119296 0.614837 O\n0.428658 0.880704 0.885163 O\n0.071342 0.880704 0.385163 O\n0.622948 0.457757 0.026021 O\n0.877052 0.457757 0.526021 O\n0.377052 0.542243 0.973979 O\n0.122948 0.542243 0.473979 O\n0.401121 0.562509 0.871305 O\n0.098879 0.562509 0.371305 O\n0.598879 0.437491 0.128695 O\n0.901121 0.437491 0.628695 O\n0.659320 0.831833 0.985013 O\n0.840680 0.831833 0.485013 O\n0.340680 0.168167 0.014987 O\n0.159320 0.168167 0.514987 O\n0.755188 0.359051 0.813731 O\n0.744812 0.359051 0.313731 O\n0.244812 0.640949 0.186269 O\n0.255188 0.640949 0.686269 O\n0.497512 0.739631 0.064481 O\n0.002488 0.739631 0.564481 O\n0.502488 0.260369 0.935519 O\n0.997512 0.260369 0.435519 O\n0.556641 0.206524 0.724686 O\n0.943359 0.206524 0.224686 O\n0.443359 0.793476 0.275314 O\n0.056641 0.793476 0.775314 O\n0.527335 0.565318 0.347228 O\n0.972665 0.565318 0.847228 O\n0.472665 0.434682 0.652772 O\n0.027335 0.434682 0.152772 O\n0.568390 0.846371 0.306191 O\n0.931610 0.846371 0.806191 O\n0.431610 0.153629 0.693809 O\n0.068390 0.153629 0.193809 O\n0.618239 0.156170 0.362369 O\n0.881761 0.156170 0.862369 O\n0.381761 0.843830 0.637631 O\n0.118239 0.843830 0.137631 O\n0.594078 0.933177 0.625686 O\n0.905922 0.933177 0.125686 O\n0.405922 0.066823 0.374314 O\n0.094078 0.066823 0.874314 O\n0.878855 0.314531 0.218423 O\n0.621145 0.314531 0.718423 O\n0.121145 0.685469 0.781577 O\n0.378855 0.685469 0.281577 O\n0.628719 0.700750 0.522395 O\n0.871281 0.700750 0.022395 O\n0.371281 0.299250 0.477605 O\n0.128719 0.299250 0.977605 O\n0.769553 0.858852 0.641388 O\n0.730447 0.858852 0.141388 O\n0.230447 0.141148 0.358612 O\n0.269553 0.141148 0.858612 O\n0.678953 0.046844 0.436096 O\n0.821047 0.046844 0.936096 O\n0.321047 0.953156 0.563904 O\n0.178953 0.953156 0.063904 O\n","nsites":152,"nelements":4,"elements":["Ba","B","H","O"],"chemical_system":"B-Ba-H-O","density":2.1699017181763356,"density_atomic":0.08416105793707769,"volume":1806.0609470194815,"volume_molar":7.1554955553225135,"formula_full":"Ba8 B16 H64 O64","formula_reduced":"BaB2(HO)8","formula_anonymous":"AB2C8D8","energy":-858.0750031,"energy_per_atom":-5.645230283552632,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-814.1070031,"band_gap":0.2518,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005144,"is_theoretical":false,"updated_at":"2021-11-28T01:36:23.340000Z","spacegroup":14}]}