{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12173","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12171","results":[{"id":"mp-863405","created_at":"2022-09-04T14:41:47.249710Z","structure_string":"Mn8 Pb1 O16\n1.0\n5.954159 0.000000 0.000000\n1.500348 7.009398 0.000000\n1.481996 0.048652 7.049280\nMn Pb O\n8 1 16\ndirect\n0.575314 0.520240 0.183674 Mn\n0.075775 0.514322 0.185090 Mn\n0.167388 0.815920 0.513266 Mn\n0.666817 0.818411 0.521218 Mn\n0.334492 0.183720 0.480392 Mn\n0.833029 0.181885 0.485553 Mn\n0.429131 0.480253 0.815075 Mn\n0.924932 0.485617 0.816844 Mn\n0.092626 0.000505 0.998365 Pb\n0.831987 0.643912 0.048428 O\n0.321134 0.650113 0.052515 O\n0.979985 0.704314 0.379500 O\n0.479388 0.705689 0.381741 O\n0.858898 0.953181 0.644122 O\n0.338631 0.959077 0.649036 O\n0.336694 0.376671 0.286798 O\n0.834437 0.371452 0.285632 O\n0.166387 0.626868 0.714023 O\n0.666722 0.624967 0.713489 O\n0.145123 0.041383 0.346341 O\n0.652919 0.045963 0.360406 O\n0.020174 0.293717 0.621349 O\n0.524769 0.295631 0.617412 O\n0.172539 0.347624 0.947824 O\n0.677808 0.358566 0.951903 O\n","nsites":25,"nelements":3,"elements":["Mn","Pb","O"],"chemical_system":"Mn-O-Pb","density":5.094999074795752,"density_atomic":0.084975572504412,"volume":294.202195562754,"volume_molar":7.086908134319808,"formula_full":"Mn8 Pb1 O16","formula_reduced":"Mn8PbO16","formula_anonymous":"AB8C16","energy":-202.45675038,"energy_per_atom":-8.098270015199999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-178.12075038,"band_gap":0.1051999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.0014378,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.921000Z","spacegroup":1},{"id":"mp-1228620","created_at":"2022-09-04T14:41:47.253152Z","structure_string":"Ba2 Ca2 Tl2 Cu3 O10\n1.0\n3.879983 0.000000 0.000000\n0.000000 3.894882 0.000000\n1.939992 1.947441 18.376855\nBa Ca Tl Cu O\n2 2 2 3 10\ndirect\n0.141199 0.144233 0.717602 Ba\n0.858801 0.861835 0.282398 Ba\n0.044471 0.044531 0.911057 Ca\n0.955529 0.955588 0.088943 Ca\n0.718656 0.704759 0.562688 Tl\n0.281344 0.267447 0.437312 Tl\n0.500000 0.499958 0.000000 Cu\n0.586489 0.587009 0.827022 Cu\n0.413511 0.414032 0.172978 Cu\n0.662776 0.672631 0.674448 O\n0.337224 0.347079 0.325552 O\n0.086792 0.587067 0.826416 O\n0.586837 0.087346 0.826326 O\n0.913208 0.413483 0.173584 O\n0.413163 0.913672 0.173674 O\n0.000000 0.500014 0.000000 O\n0.500000 0.999971 0.000000 O\n0.775277 0.875948 0.449447 O\n0.224723 0.325394 0.550553 O\n","nsites":19,"nelements":5,"elements":["Ba","Ca","Tl","Cu","O"],"chemical_system":"Ba-Ca-Cu-O-Tl","density":6.662240214169086,"density_atomic":0.0684160954106754,"volume":277.71242842711695,"volume_molar":8.802228077839597,"formula_full":"Ba2 Ca2 Tl2 Cu3 O10","formula_reduced":"Ba2Ca2Tl2Cu3O10","formula_anonymous":"A2B2C2D3E10","energy":-111.18950535,"energy_per_atom":-5.852079228947368,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-104.31950535,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002528,"is_theoretical":true,"updated_at":"2021-11-28T01:35:27.416000Z","spacegroup":44},{"id":"mp-769319","created_at":"2022-09-04T14:41:47.320480Z","structure_string":"Li4 Nb4 O8 F8\n1.0\n5.114910 0.000000 0.000000\n0.000000 7.491636 0.000000\n0.000000 1.695820 7.665911\nLi Nb O F\n4 4 8 8\ndirect\n0.268624 0.354066 0.371929 Li\n0.231376 0.854066 0.371929 Li\n0.768624 0.145934 0.628071 Li\n0.731376 0.645934 0.628071 Li\n0.763334 0.173317 0.168139 Nb\n0.736666 0.673317 0.168139 Nb\n0.263334 0.326683 0.831861 Nb\n0.236666 0.826683 0.831861 Nb\n0.060076 0.302507 0.041011 O\n0.439924 0.802507 0.041011 O\n0.612761 0.436997 0.201542 O\n0.887239 0.936997 0.201542 O\n0.112761 0.063003 0.798458 O\n0.387239 0.563003 0.798458 O\n0.560076 0.197493 0.958989 O\n0.939924 0.697493 0.958989 O\n0.437107 0.092466 0.314555 F\n0.937395 0.200769 0.400502 F\n0.062893 0.592466 0.314555 F\n0.562605 0.700769 0.400502 F\n0.437395 0.299231 0.599498 F\n0.937107 0.407534 0.685445 F\n0.062605 0.799231 0.599498 F\n0.562893 0.907534 0.685445 F\n","nsites":24,"nelements":4,"elements":["Li","Nb","O","F"],"chemical_system":"F-Li-Nb-O","density":3.8404159888636253,"density_atomic":0.08170202194425281,"volume":293.7503800869917,"volume_molar":7.370858904947355,"formula_full":"Li4 Nb4 O8 F8","formula_reduced":"LiNb(OF)2","formula_anonymous":"ABC2D2","energy":-179.02368129,"energy_per_atom":-7.459320053750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-169.83168129,"band_gap":2.8209,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003339,"is_theoretical":true,"updated_at":"2021-11-28T01:35:23.582000Z","spacegroup":14},{"id":"mp-972309","created_at":"2022-09-04T14:41:47.340636Z","structure_string":"Ta2 B1 N3\n1.0\n2.719768 -4.710776 0.000000\n2.719768 4.710776 0.000000\n0.000000 0.000000 2.815935\nTa B N\n2 1 3\ndirect\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.500000 Ta\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.000000 N\n","nsites":6,"nelements":3,"elements":["Ta","B","N"],"chemical_system":"B-N-Ta","density":9.544085606136042,"density_atomic":0.08315230940022104,"volume":72.15674517374319,"volume_molar":7.242301270328869,"formula_full":"Ta2 B1 N3","formula_reduced":"Ta2BN3","formula_anonymous":"AB2C3","energy":-56.94937648,"energy_per_atom":-9.491562746666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-55.86637648,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.012000Z","spacegroup":191},{"id":"mp-1225292","created_at":"2022-09-04T14:41:47.360148Z","structure_string":"Dy2 Cu1 Ag3\n1.0\n3.713717 0.000000 0.000000\n0.000000 3.713717 0.000000\n0.000000 0.000000 9.052901\nDy Cu Ag\n2 1 3\ndirect\n0.000000 0.000000 0.009477 Dy\n0.500000 0.500000 0.493824 Dy\n0.500000 0.500000 0.165811 Cu\n0.000000 0.000000 0.670948 Ag\n0.000000 0.000000 0.325762 Ag\n0.500000 0.500000 0.834178 Ag\n","nsites":6,"nelements":3,"elements":["Dy","Cu","Ag"],"chemical_system":"Ag-Cu-Dy","density":9.471430122680776,"density_atomic":0.04805580624407162,"volume":124.85484000677206,"volume_molar":12.531557018134347,"formula_full":"Dy2 Cu1 Ag3","formula_reduced":"Dy2CuAg3","formula_anonymous":"AB2C3","energy":-23.42537296,"energy_per_atom":-3.904228826666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.42537296,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.37e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:27.819000Z","spacegroup":99},{"id":"mp-1223704","created_at":"2022-09-04T14:41:48.166197Z","structure_string":"K2 Al2 Cl4 O2\n1.0\n5.801157 0.000000 0.000000\n0.000000 6.383081 0.000000\n0.000000 0.637735 6.772663\nK Al Cl O\n2 2 4 2\ndirect\n0.506356 0.600904 0.783058 K\n0.006356 0.399096 0.216942 K\n0.496049 0.969016 0.374215 Al\n0.996049 0.030984 0.625785 Al\n0.003931 0.843179 0.914937 Cl\n0.503931 0.156821 0.085063 Cl\n0.003489 0.367620 0.702097 Cl\n0.503489 0.632380 0.297903 Cl\n0.240175 0.999722 0.491311 O\n0.740175 0.000278 0.508689 O\n","nsites":10,"nelements":4,"elements":["K","Al","Cl","O"],"chemical_system":"Al-Cl-K-O","density":2.0259288098868216,"density_atomic":0.03987452834908323,"volume":250.78666542346488,"volume_molar":15.102725999111307,"formula_full":"K2 Al2 Cl4 O2","formula_reduced":"KAlCl2O","formula_anonymous":"ABCD2","energy":-52.07511425,"energy_per_atom":-5.207511425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.24511425,"band_gap":4.302,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015899,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.120000Z","spacegroup":4},{"id":"mp-758832","created_at":"2022-09-04T14:41:47.265303Z","structure_string":"Co6 C6 O21\n1.0\n4.260154 -7.378803 0.000000\n4.260154 7.378803 0.000000\n0.000000 0.000000 8.248766\nCo C O\n6 6 21\ndirect\n0.000000 0.000000 0.284419 Co\n0.000000 0.000000 0.715581 Co\n0.666667 0.333333 0.824541 Co\n0.666667 0.333333 0.258996 Co\n0.333333 0.666667 0.175459 Co\n0.333333 0.666667 0.741004 Co\n0.336895 0.338987 0.266243 C\n0.002092 0.663105 0.266243 C\n0.661013 0.997908 0.266243 C\n0.997908 0.661013 0.733757 C\n0.338987 0.336895 0.733757 C\n0.663105 0.002092 0.733757 C\n0.000000 0.000000 0.500000 O\n0.236435 0.170000 0.779974 O\n0.424063 0.261870 0.324120 O\n0.510322 0.415064 0.739958 O\n0.666667 0.333333 0.040794 O\n0.837807 0.575937 0.324120 O\n0.584936 0.095257 0.739958 O\n0.933565 0.763565 0.779974 O\n0.066435 0.830000 0.220026 O\n0.904743 0.489678 0.739958 O\n0.738130 0.162193 0.324120 O\n0.830000 0.066435 0.779974 O\n0.162193 0.738130 0.675880 O\n0.095257 0.584936 0.260042 O\n0.333333 0.666667 0.959206 O\n0.261870 0.424063 0.675880 O\n0.489678 0.904743 0.260042 O\n0.170000 0.236435 0.220026 O\n0.415064 0.510322 0.260042 O\n0.575937 0.837807 0.675880 O\n0.763565 0.933565 0.220026 O\n","nsites":33,"nelements":3,"elements":["Co","C","O"],"chemical_system":"C-Co-O","density":2.4387921541544464,"density_atomic":0.06363319742703667,"volume":518.5972312304215,"volume_molar":9.463834921866262,"formula_full":"Co6 C6 O21","formula_reduced":"Co2C2O7","formula_anonymous":"A2B2C7","energy":-248.98246916,"energy_per_atom":-7.544923307878788,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.72746916,"band_gap":0.4769999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.9993568,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.222000Z","spacegroup":150},{"id":"mp-1444506","created_at":"2022-09-04T14:41:47.266953Z","structure_string":"Li3 Mn2 Co2 O8\n1.0\n5.794801 0.000000 0.000000\n-2.733899 5.126284 0.000000\n-0.098516 -3.324135 4.818008\nLi Mn Co O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.768899 0.793291 0.234610 O\n0.773476 0.270995 0.243529 O\n0.784534 0.762405 0.777078 O\n0.771418 0.245654 0.788960 O\n0.228582 0.754345 0.211040 O\n0.215466 0.237595 0.222922 O\n0.226524 0.729005 0.756471 O\n0.231101 0.206709 0.765390 O\n","nsites":15,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.368932763332953,"density_atomic":0.10480513292383223,"volume":143.1227610855791,"volume_molar":5.746036088114718,"formula_full":"Li3 Mn2 Co2 O8","formula_reduced":"Li3Mn2(CoO4)2","formula_anonymous":"A2B2C3D8","energy":-65.9376586,"energy_per_atom":-4.395843906666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.8296586,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.9444843,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.429000Z","spacegroup":2},{"id":"mp-985287","created_at":"2022-09-04T14:41:47.293946Z","structure_string":"Ag2 Au6\n1.0\n2.931441 -5.077404 0.000000\n2.931441 5.077404 0.000000\n0.000000 0.000000 4.856092\nAg Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.167198 0.334397 0.250000 Au\n0.665603 0.832802 0.250000 Au\n0.167198 0.832802 0.250000 Au\n0.832802 0.665603 0.750000 Au\n0.334397 0.167198 0.750000 Au\n0.832802 0.167198 0.750000 Au\n","nsites":8,"nelements":2,"elements":["Ag","Au"],"chemical_system":"Ag-Au","density":16.053593559977756,"density_atomic":0.05534140831995884,"volume":144.55721751328844,"volume_molar":10.881798896737003,"formula_full":"Ag2 Au6","formula_reduced":"AgAu3","formula_anonymous":"AB3","energy":-25.56199105,"energy_per_atom":-3.19524888125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.56199105,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002694,"is_theoretical":true,"updated_at":"2021-11-28T01:35:24.199000Z","spacegroup":194},{"id":"mp-1186467","created_at":"2022-09-04T14:41:47.691893Z","structure_string":"Pm1 Mg16 Al12\n1.0\n7.271207 -4.198033 2.968458\n0.116958 8.733695 3.159450\n-7.505124 -4.468136 3.159450\nPm Mg Al\n1 16 12\ndirect\n0.374659 0.999999 0.999999 Pm\n0.612769 0.331585 0.000000 Mg\n0.995968 0.000000 0.000000 Mg\n0.995511 0.340747 0.000000 Mg\n0.315207 0.599145 0.000000 Mg\n0.688509 0.687072 0.294458 Mg\n0.001438 0.607386 0.312928 Mg\n0.612769 0.000000 0.331586 Mg\n0.995510 0.000000 0.340747 Mg\n0.394053 0.705544 0.392615 Mg\n0.716062 0.400855 0.400856 Mg\n0.315207 0.000000 0.599145 Mg\n0.001438 0.312928 0.607386 Mg\n0.654763 0.659252 0.659252 Mg\n0.281185 0.668414 0.668414 Mg\n0.688509 0.294458 0.687072 Mg\n0.394053 0.392615 0.705543 Mg\n0.630029 0.817948 0.999999 Al\n0.810894 0.637249 0.000000 Al\n0.363346 0.363327 0.179301 Al\n0.812080 0.182051 0.182052 Al\n0.184044 0.820698 0.184025 Al\n0.173645 0.362752 0.362752 Al\n0.363347 0.179301 0.363327 Al\n0.000019 0.815975 0.636673 Al\n0.810893 0.000000 0.637250 Al\n0.000019 0.636673 0.815975 Al\n0.630028 0.000000 0.817948 Al\n0.184044 0.184025 0.820697 Al\n","nsites":29,"nelements":3,"elements":["Pm","Mg","Al"],"chemical_system":"Al-Mg-Pm","density":2.383937033031995,"density_atomic":0.04854330073202554,"volume":597.4047821776526,"volume_molar":12.405709272313667,"formula_full":"Pm1 Mg16 Al12","formula_reduced":"Pm(Mg4Al3)4","formula_anonymous":"AB12C16","energy":-77.22038008,"energy_per_atom":-2.6627717268965516,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.22038008,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033763,"is_theoretical":true,"updated_at":"2021-11-28T01:35:28.463000Z","spacegroup":160},{"id":"mp-1021876","created_at":"2022-09-04T14:41:47.789270Z","structure_string":"Mg12 Nb2 Ni2\n1.0\n4.774571 0.000000 0.000000\n0.000000 5.930809 0.000000\n0.000000 0.000000 10.992320\nMg Nb Ni\n12 2 2\ndirect\n0.000000 0.739924 0.082095 Mg\n0.000000 0.260076 0.082095 Mg\n0.000000 0.000000 0.323869 Mg\n0.500000 0.254462 0.424887 Mg\n0.500000 0.745538 0.424887 Mg\n0.500000 0.000000 0.169533 Mg\n0.000000 0.239924 0.582095 Mg\n0.000000 0.760076 0.582095 Mg\n0.000000 0.500000 0.823869 Mg\n0.500000 0.754462 0.924887 Mg\n0.500000 0.245538 0.924887 Mg\n0.500000 0.500000 0.669533 Mg\n0.500000 0.500000 0.191365 Nb\n0.500000 0.000000 0.691365 Nb\n0.000000 0.500000 0.301268 Ni\n0.000000 0.000000 0.801268 Ni\n","nsites":16,"nelements":3,"elements":["Mg","Nb","Ni"],"chemical_system":"Mg-Nb-Ni","density":3.1734078115146787,"density_atomic":0.05140227326646093,"volume":311.270280150036,"volume_molar":11.71570900917594,"formula_full":"Mg12 Nb2 Ni2","formula_reduced":"Mg6NbNi","formula_anonymous":"ABC6","energy":-48.82267671,"energy_per_atom":-3.051417294375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.82267671,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007896,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.686000Z","spacegroup":38},{"id":"mp-1185981","created_at":"2022-09-04T14:41:47.793035Z","structure_string":"Mn2 Ir1 Rh1\n1.0\n0.000000 3.043715 3.043715\n3.043715 0.000000 3.043715\n3.043715 3.043715 0.000000\nMn Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n","nsites":4,"nelements":3,"elements":["Mn","Ir","Rh"],"chemical_system":"Ir-Mn-Rh","density":11.925062372974836,"density_atomic":0.0709280535585584,"volume":56.39517510088711,"volume_molar":8.490492066059735,"formula_full":"Mn2 Ir1 Rh1","formula_reduced":"Mn2IrRh","formula_anonymous":"ABC2","energy":-35.20320278,"energy_per_atom":-8.800800695,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.20320278,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0336331,"is_theoretical":true,"updated_at":"2021-11-28T01:35:23.594000Z","spacegroup":225}]}