{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-id&page=10128","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-id&page=10126","results":[{"id":"mp-1147557","created_at":"2022-09-04T14:41:56.162537Z","structure_string":"Ba1 Ni1 I1 O6\n1.0\n2.584762 -4.476939 0.000000\n2.584762 4.476939 0.000000\n0.000000 0.000000 5.845597\nBa Ni I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 I\n0.391465 0.007980 0.687140 O\n0.992020 0.383485 0.687140 O\n0.616515 0.608535 0.687140 O\n0.992020 0.608535 0.312860 O\n0.616515 0.007980 0.312860 O\n0.391465 0.383485 0.312860 O\n","nsites":9,"nelements":4,"elements":["Ba","Ni","I","O"],"chemical_system":"Ba-I-Ni-O","density":5.141867776823799,"density_atomic":0.06652454380947961,"volume":135.2884136383588,"volume_molar":9.052509668081115,"formula_full":"Ba1 Ni1 I1 O6","formula_reduced":"BaNiIO6","formula_anonymous":"ABCD6","energy":-52.65122057000001,"energy_per_atom":-5.850135618888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.98822057000001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9969559,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.350000Z","spacegroup":149},{"id":"mp-1147556","created_at":"2022-09-04T14:44:01.801194Z","structure_string":"Sr2 Cu1 Br2 O2\n1.0\n4.935973 0.000000 0.000000\n0.000000 4.935973 0.000000\n0.000000 0.000000 6.571782\nSr Cu Br O\n2 1 2 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n","nsites":7,"nelements":4,"elements":["Sr","Cu","Br","O"],"chemical_system":"Br-Cu-O-Sr","density":4.465675500375288,"density_atomic":0.043718911516230474,"volume":160.1137758748014,"volume_molar":13.774681370473514,"formula_full":"Sr2 Cu1 Br2 O2","formula_reduced":"Sr2Cu(BrO)2","formula_anonymous":"AB2C2D2","energy":-33.81229789,"energy_per_atom":-4.830328270000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.37029789,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028418,"is_theoretical":true,"updated_at":"2021-11-28T01:36:22.834000Z","spacegroup":123},{"id":"mp-1147555","created_at":"2022-09-04T14:40:36.388393Z","structure_string":"Sr2 Cu1 Pt1 O2\n1.0\n3.924643 0.000000 0.000000\n0.000000 3.924643 0.000000\n0.000000 0.000000 7.002900\nSr Cu Pt O\n2 1 1 2\ndirect\n0.500000 0.500000 0.741122 Sr\n0.500000 0.500000 0.258878 Sr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n","nsites":6,"nelements":4,"elements":["Sr","Cu","Pt","O"],"chemical_system":"Cu-O-Pt-Sr","density":7.1719042537267805,"density_atomic":0.05562538244429896,"volume":107.86442692790762,"volume_molar":10.8262460326099,"formula_full":"Sr2 Cu1 Pt1 O2","formula_reduced":"Sr2CuPtO2","formula_anonymous":"ABC2D2","energy":-33.14832406,"energy_per_atom":-5.524720676666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.77432406,"band_gap":0.4958,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005739,"is_theoretical":true,"updated_at":"2021-11-28T01:35:06.652000Z","spacegroup":123},{"id":"mp-1147554","created_at":"2022-09-04T14:40:25.226274Z","structure_string":"Li2 La2 S2 O2\n1.0\n4.021412 0.000000 0.000000\n0.000000 4.021412 0.000000\n0.000000 0.000000 8.772094\nLi La S O\n2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.858217 La\n0.500000 0.000000 0.141783 La\n0.500000 0.000000 0.661238 S\n0.000000 0.500000 0.338762 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":8,"nelements":4,"elements":["Li","La","S","O"],"chemical_system":"La-Li-O-S","density":4.53963391680238,"density_atomic":0.05639356773614928,"volume":141.86015038860288,"volume_molar":10.678772423436692,"formula_full":"Li2 La2 S2 O2","formula_reduced":"LiLaSO","formula_anonymous":"ABCD","energy":-54.0950673,"energy_per_atom":-6.7618834125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.7150673,"band_gap":3.1672,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0018352,"is_theoretical":true,"updated_at":"2021-11-28T01:34:52.870000Z","spacegroup":129},{"id":"mp-1147553","created_at":"2022-09-04T14:40:00.042096Z","structure_string":"K1 Cu1 I1 O6\n1.0\n2.577251 -4.463929 0.000000\n2.577251 4.463929 0.000000\n0.000000 0.000000 6.198221\nK Cu I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 I\n0.385434 0.009648 0.675583 O\n0.990352 0.375785 0.675583 O\n0.624215 0.614566 0.675583 O\n0.990352 0.614566 0.324417 O\n0.624215 0.009648 0.324417 O\n0.385434 0.375785 0.324417 O\n","nsites":9,"nelements":4,"elements":["K","Cu","I","O"],"chemical_system":"Cu-I-K-O","density":3.7904372006653473,"density_atomic":0.06310611745525793,"volume":142.61691834204467,"volume_molar":9.542879522369098,"formula_full":"K1 Cu1 I1 O6","formula_reduced":"KCuIO6","formula_anonymous":"ABCD6","energy":-45.62832612,"energy_per_atom":-5.069814013333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.50632612,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.612000Z","spacegroup":149},{"id":"mp-1147552","created_at":"2022-09-04T14:46:51.843248Z","structure_string":"Sr1 Nb2 Cu1 O7\n1.0\n-1.985987 1.985987 9.238931\n1.985987 -1.985987 9.238931\n1.985987 1.985987 -9.238931\nSr Nb Cu O\n1 2 1 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.615368 0.615368 0.000000 Nb\n0.384632 0.384632 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.719894 0.719894 0.000000 O\n0.606439 0.106439 0.500000 O\n0.893561 0.393561 0.500000 O\n0.280106 0.280106 0.000000 O\n0.099390 0.599390 0.500000 O\n0.400610 0.900610 0.500000 O\n0.500000 0.500000 0.000000 O\n","nsites":11,"nelements":4,"elements":["Sr","Nb","Cu","O"],"chemical_system":"Cu-Nb-O-Sr","density":5.114890177305804,"density_atomic":0.07546718792564504,"volume":145.75871053838503,"volume_molar":7.979813380529546,"formula_full":"Sr1 Nb2 Cu1 O7","formula_reduced":"SrNb2CuO7","formula_anonymous":"ABC2D7","energy":-90.31911528,"energy_per_atom":-8.210828661818182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.51011528,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9845299,"is_theoretical":true,"updated_at":"2021-11-28T01:37:37.525000Z","spacegroup":119},{"id":"mp-1147551","created_at":"2022-09-04T14:45:15.521386Z","structure_string":"K1 Cu1 Te1 O6\n1.0\n2.553924 -4.423527 0.000000\n2.553924 4.423527 0.000000\n0.000000 0.000000 6.195512\nK Cu Te O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 Te\n0.375611 0.995936 0.676215 O\n0.004064 0.379675 0.676215 O\n0.620325 0.624389 0.676215 O\n0.004064 0.624389 0.323785 O\n0.620325 0.995936 0.323785 O\n0.375611 0.379675 0.323785 O\n","nsites":9,"nelements":4,"elements":["K","Cu","Te","O"],"chemical_system":"Cu-K-O-Te","density":3.8699324802220794,"density_atomic":0.06429225514193164,"volume":139.98575691786814,"volume_molar":9.366821472828287,"formula_full":"K1 Cu1 Te1 O6","formula_reduced":"KCuTeO6","formula_anonymous":"ABCD6","energy":-49.20390685,"energy_per_atom":-5.467100761111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.08190685,"band_gap":0.7795,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.59e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:54.345000Z","spacegroup":149},{"id":"mp-1147550","created_at":"2022-09-04T14:39:42.667501Z","structure_string":"Ba2 Zn3 P2 O2\n1.0\n4.073152 0.000000 -0.851909\n-0.178178 4.069253 -0.851909\n0.031040 0.032429 10.311659\nBa Zn P O\n2 3 2 2\ndirect\n0.592010 0.592010 0.184020 Ba\n0.407990 0.407990 0.815980 Ba\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.178704 0.178704 0.357408 P\n0.821296 0.821296 0.642592 P\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n","nsites":9,"nelements":4,"elements":["Ba","Zn","P","O"],"chemical_system":"Ba-O-P-Zn","density":5.480490757731043,"density_atomic":0.05258927259246205,"volume":171.1375639238263,"volume_molar":11.451272214141998,"formula_full":"Ba2 Zn3 P2 O2","formula_reduced":"Ba2Zn3(PO)2","formula_anonymous":"A2B2C2D3","energy":-41.04691847,"energy_per_atom":-4.560768718888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.67291847,"band_gap":0.4140000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016377,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.086000Z","spacegroup":139},{"id":"mp-1147549","created_at":"2022-09-04T14:47:07.236682Z","structure_string":"Ba4 Ca1 Bi3 O12\n1.0\n-4.380565 4.380565 4.380565\n4.380565 -4.380565 4.380565\n4.380565 4.380565 -4.380565\nBa Ca Bi O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.739824 0.000000 0.739824 O\n0.750000 0.250000 0.500000 O\n0.739824 0.739824 0.000000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.739824 0.739824 O\n0.000000 0.260176 0.260176 O\n0.260176 0.000000 0.260176 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.260176 0.260176 0.000000 O\n","nsites":20,"nelements":4,"elements":["Ba","Ca","Bi","O"],"chemical_system":"Ba-Bi-Ca-O","density":6.955046954660102,"density_atomic":0.05948118576438136,"volume":336.24077501118745,"volume_molar":10.124446381844306,"formula_full":"Ba4 Ca1 Bi3 O12","formula_reduced":"Ba4Ca(BiO4)3","formula_anonymous":"AB3C4D12","energy":-127.97847196,"energy_per_atom":-6.398923598,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.73447195999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007797,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.923000Z","spacegroup":229},{"id":"mp-1147547","created_at":"2022-09-04T14:40:35.014034Z","structure_string":"Sr2 Ta1 Al1 O6\n1.0\n3.965652 0.000000 0.000000\n0.000000 3.965652 0.000000\n0.000000 0.000000 7.888605\nSr Ta Al O\n2 1 1 6\ndirect\n0.000000 0.000000 0.715674 Sr\n0.000000 0.000000 0.284326 Sr\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.749210 O\n0.500000 0.500000 0.250790 O\n","nsites":10,"nelements":4,"elements":["Sr","Ta","Al","O"],"chemical_system":"Al-O-Sr-Ta","density":6.413653829484513,"density_atomic":0.08060659725951574,"volume":124.05932442235034,"volume_molar":7.471027142618995,"formula_full":"Sr2 Ta1 Al1 O6","formula_reduced":"Sr2TaAlO6","formula_anonymous":"ABC2D6","energy":-83.0244337,"energy_per_atom":-8.30244337,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.9024337,"band_gap":1.0943,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004231,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.356000Z","spacegroup":123},{"id":"mp-1147546","created_at":"2022-09-04T14:45:59.303812Z","structure_string":"Sr2 Ti2 Cu2 O8\n1.0\n3.954676 0.000000 0.000000\n0.000000 3.954676 0.000000\n0.000000 0.000000 11.093411\nSr Ti Cu O\n2 2 2 8\ndirect\n0.750000 0.750000 0.126776 Sr\n0.250000 0.250000 0.873224 Sr\n0.750000 0.750000 0.728890 Ti\n0.250000 0.250000 0.271110 Ti\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.750000 0.750000 0.898774 O\n0.250000 0.250000 0.101226 O\n0.750000 0.750000 0.526259 O\n0.250000 0.250000 0.473741 O\n0.750000 0.250000 0.722465 O\n0.250000 0.750000 0.722465 O\n0.250000 0.750000 0.277535 O\n0.750000 0.250000 0.277535 O\n","nsites":14,"nelements":4,"elements":["Sr","Ti","Cu","O"],"chemical_system":"Cu-O-Sr-Ti","density":5.034988103432774,"density_atomic":0.0806939761609228,"volume":173.49498272436966,"volume_molar":7.462937193713731,"formula_full":"Sr2 Ti2 Cu2 O8","formula_reduced":"SrTiCuO4","formula_anonymous":"ABCD4","energy":-104.35611673,"energy_per_atom":-7.454008337857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.86011673,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.7331797,"is_theoretical":true,"updated_at":"2021-11-28T01:37:19.259000Z","spacegroup":129},{"id":"mp-1147545","created_at":"2022-09-04T14:45:40.987515Z","structure_string":"Rb2 Pd2 C8 Br2\n1.0\n-3.722410 3.722410 5.389970\n3.722410 -3.722410 5.389970\n3.722410 3.722410 -5.389970\nRb Pd C Br\n2 2 8 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.190384 0.190384 0.380767 C\n0.809617 0.809616 0.619233 C\n0.190384 0.809616 0.000000 C\n0.809616 0.190384 0.000000 C\n0.690610 0.690610 0.381220 C\n0.309390 0.309390 0.618780 C\n0.690610 0.309390 0.000000 C\n0.309390 0.690610 0.000000 C\n0.743232 0.743232 0.000000 Br\n0.256768 0.256768 0.000000 Br\n","nsites":14,"nelements":4,"elements":["Rb","Pd","C","Br"],"chemical_system":"Br-C-Pd-Rb","density":3.555574523437003,"density_atomic":0.04686334495750303,"volume":298.740945886291,"volume_molar":12.85042876359134,"formula_full":"Rb2 Pd2 C8 Br2","formula_reduced":"RbPdC4Br","formula_anonymous":"ABCD4","energy":-80.75651634,"energy_per_atom":-5.768322595714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.68851634,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.0863427,"is_theoretical":true,"updated_at":"2021-11-28T01:37:17.123000Z","spacegroup":139}]}