{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10208","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10206","results":[{"id":"mp-12304","created_at":"2022-09-04T14:40:36.436895Z","structure_string":"Sc22 Ir8\n1.0\n0.000000 6.692296 6.692296\n6.692296 0.000000 6.692296\n6.692296 6.692296 0.000000\nSc Ir\n22 8\ndirect\n0.801000 0.801000 0.199000 Sc\n0.199000 0.801000 0.199000 Sc\n0.801000 0.199000 0.199000 Sc\n0.199000 0.199000 0.801000 Sc\n0.801000 0.199000 0.801000 Sc\n0.199000 0.801000 0.801000 Sc\n0.617403 0.617403 0.147790 Sc\n0.617403 0.147790 0.617403 Sc\n0.147790 0.617403 0.617403 Sc\n0.617403 0.617403 0.617403 Sc\n0.382597 0.382597 0.852210 Sc\n0.382597 0.852210 0.382597 Sc\n0.852210 0.382597 0.382597 Sc\n0.382597 0.382597 0.382597 Sc\n0.843083 0.843083 0.470750 Sc\n0.843083 0.470750 0.843083 Sc\n0.470750 0.843083 0.843083 Sc\n0.843083 0.843083 0.843083 Sc\n0.156917 0.156917 0.529250 Sc\n0.156917 0.529250 0.156917 Sc\n0.529250 0.156917 0.156917 Sc\n0.156917 0.156917 0.156917 Sc\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n","nsites":30,"nelements":2,"elements":["Sc","Ir"],"chemical_system":"Ir-Sc","density":6.999366145560684,"density_atomic":0.05004559239708663,"volume":599.4533896604735,"volume_molar":12.033308971981667,"formula_full":"Sc22 Ir8","formula_reduced":"Sc11Ir4","formula_anonymous":"A4B11","energy":-230.87994543,"energy_per_atom":-7.695998180999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-230.87994543,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.3e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.189000Z","spacegroup":225},{"id":"mp-1193674","created_at":"2022-09-04T14:40:35.860702Z","structure_string":"Dy6 Zn23\n1.0\n0.000000 6.350281 6.350281\n6.350281 0.000000 6.350281\n6.350281 6.350281 0.000000\nDy Zn\n6 23\ndirect\n0.708075 0.708075 0.291925 Dy\n0.291925 0.708075 0.291925 Dy\n0.708075 0.291925 0.291925 Dy\n0.291925 0.291925 0.708075 Dy\n0.708075 0.291925 0.708075 Dy\n0.291925 0.708075 0.708075 Dy\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.877770 0.877770 0.366689 Zn\n0.877770 0.366689 0.877770 Zn\n0.366689 0.877770 0.877770 Zn\n0.877770 0.877770 0.877770 Zn\n0.122230 0.122230 0.633311 Zn\n0.122230 0.633311 0.122230 Zn\n0.633311 0.122230 0.122230 Zn\n0.122230 0.122230 0.122230 Zn\n0.671455 0.671455 0.985635 Zn\n0.671455 0.985635 0.671455 Zn\n0.985635 0.671455 0.671455 Zn\n0.671455 0.671455 0.671455 Zn\n0.328545 0.328545 0.014365 Zn\n0.328545 0.014365 0.328545 Zn\n0.014365 0.328545 0.328545 Zn\n0.328545 0.328545 0.328545 Zn\n","nsites":29,"nelements":2,"elements":["Dy","Zn"],"chemical_system":"Dy-Zn","density":8.038742086036791,"density_atomic":0.056622517213720726,"volume":512.1637367434583,"volume_molar":10.635593499436863,"formula_full":"Dy6 Zn23","formula_reduced":"Dy6Zn23","formula_anonymous":"A6B23","energy":-65.75969471,"energy_per_atom":-2.2675756796551725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-65.75969471,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0576685,"is_theoretical":false,"updated_at":"2021-11-28T01:34:55.355000Z","spacegroup":225},{"id":"mp-19175","created_at":"2022-09-04T14:40:30.002999Z","structure_string":"Mn4 Se8 O20\n1.0\n5.785775 0.083069 -1.623522\n3.279160 6.204419 3.189124\n2.597077 -5.972802 8.949648\nMn Se O\n4 8 20\ndirect\n0.250000 0.000000 0.082470 Mn\n0.250000 0.500000 0.417530 Mn\n0.750000 0.500000 0.582470 Mn\n0.750000 0.000000 0.917530 Mn\n0.475094 0.657424 0.860723 Se\n0.975094 0.157424 0.360723 Se\n0.024906 0.342576 0.860723 Se\n0.524906 0.842576 0.360723 Se\n0.524906 0.342576 0.139277 Se\n0.024906 0.842576 0.639277 Se\n0.975094 0.657424 0.139277 Se\n0.475094 0.157424 0.639277 Se\n0.750000 0.500000 0.924603 O\n0.250000 0.000000 0.424603 O\n0.250000 0.500000 0.075397 O\n0.750000 0.000000 0.575397 O\n0.538657 0.688677 0.715518 O\n0.038657 0.188677 0.215518 O\n0.961343 0.311323 0.715518 O\n0.461343 0.811323 0.215518 O\n0.461343 0.311323 0.284482 O\n0.961343 0.811323 0.784482 O\n0.038657 0.688677 0.284482 O\n0.538657 0.188677 0.784482 O\n0.990519 0.849592 0.065493 O\n0.490519 0.349592 0.565493 O\n0.509481 0.150408 0.065493 O\n0.009481 0.650408 0.565493 O\n0.009481 0.150408 0.934507 O\n0.509481 0.650408 0.434507 O\n0.490519 0.849592 0.934507 O\n0.990519 0.349592 0.434507 O\n","nsites":32,"nelements":3,"elements":["Mn","Se","O"],"chemical_system":"Mn-O-Se","density":3.988619225404398,"density_atomic":0.06561615196822923,"volume":487.68480077122047,"volume_molar":9.177832864865145,"formula_full":"Mn4 Se8 O20","formula_reduced":"MnSe2O5","formula_anonymous":"AB2C5","energy":-211.27036705,"energy_per_atom":-6.6021989703125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-190.85836705,"band_gap":2.3872,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.557000Z","spacegroup":15},{"id":"mp-21845","created_at":"2022-09-04T14:40:40.253463Z","structure_string":"Fe1 Pd3\n1.0\n3.895088 0.000000 0.000000\n0.000000 3.895088 0.000000\n0.000000 0.000000 3.895088\nFe Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n","nsites":4,"nelements":2,"elements":["Fe","Pd"],"chemical_system":"Fe-Pd","density":10.54023099533485,"density_atomic":0.06768745254662763,"volume":59.095147616089314,"volume_molar":8.896982429426707,"formula_full":"Fe1 Pd3","formula_reduced":"FePd3","formula_anonymous":"AB3","energy":-24.44267198,"energy_per_atom":-6.110667995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.44267198,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.2145088,"is_theoretical":false,"updated_at":"2021-11-28T01:35:04.846000Z","spacegroup":221},{"id":"mp-11181","created_at":"2022-09-04T14:40:30.639614Z","structure_string":"Cs1 Mn2 P2\n1.0\n-1.911306 1.911306 7.398107\n1.911306 -1.911306 7.398107\n1.911306 1.911306 -7.398107\nCs Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.666589 0.666589 0.000000 P\n0.333411 0.333411 0.000000 P\n","nsites":5,"nelements":3,"elements":["Cs","Mn","P"],"chemical_system":"Cs-Mn-P","density":4.680819905278737,"density_atomic":0.046251834015712416,"volume":108.10382131660828,"volume_molar":13.020328573250072,"formula_full":"Cs1 Mn2 P2","formula_reduced":"Cs(MnP)2","formula_anonymous":"AB2C2","energy":-32.42852387,"energy_per_atom":-6.485704774,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.42852387,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.5689342,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.249000Z","spacegroup":139},{"id":"mp-581419","created_at":"2022-09-04T14:40:30.028536Z","structure_string":"K6 Nb4 Cu6 S16\n1.0\n2.786817 11.927363 0.000000\n-2.786817 11.927363 0.000000\n0.000000 7.334317 12.535560\nK Nb Cu S\n6 4 6 16\ndirect\n0.267291 0.347014 0.594668 K\n0.652986 0.732709 0.905332 K\n0.732709 0.652986 0.405332 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.347014 0.267291 0.094668 K\n0.842428 0.408105 0.720742 Nb\n0.408105 0.842428 0.220742 Nb\n0.591895 0.157572 0.779258 Nb\n0.157572 0.591895 0.279258 Nb\n0.339518 0.904495 0.719924 Cu\n0.660482 0.095505 0.280076 Cu\n0.904495 0.339518 0.219924 Cu\n0.278741 0.721259 0.250000 Cu\n0.095505 0.660482 0.780076 Cu\n0.721259 0.278741 0.750000 Cu\n0.185737 0.126322 0.313356 S\n0.323919 0.258938 0.389885 S\n0.517791 0.559155 0.838540 S\n0.126322 0.185737 0.813356 S\n0.873678 0.814263 0.186644 S\n0.135449 0.043522 0.128936 S\n0.559155 0.517791 0.338540 S\n0.440845 0.482209 0.661460 S\n0.043522 0.135449 0.628936 S\n0.258938 0.323919 0.889885 S\n0.482209 0.440845 0.161460 S\n0.676081 0.741062 0.610115 S\n0.814263 0.873678 0.686644 S\n0.741062 0.676081 0.110115 S\n0.956478 0.864551 0.371064 S\n0.864551 0.956478 0.871064 S\n","nsites":32,"nelements":4,"elements":["K","Nb","Cu","S"],"chemical_system":"Cu-K-Nb-S","density":2.989974872639653,"density_atomic":0.03839930417846195,"volume":833.3484339007555,"volume_molar":15.682942409612204,"formula_full":"K6 Nb4 Cu6 S16","formula_reduced":"K3Nb2Cu3S8","formula_anonymous":"A2B3C3D8","energy":-176.27512351,"energy_per_atom":-5.5085976096875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.22712351,"band_gap":1.8542,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0042514,"is_theoretical":false,"updated_at":"2021-11-28T01:35:01.839000Z","spacegroup":15},{"id":"mp-978850","created_at":"2022-09-04T14:40:30.051458Z","structure_string":"Sm8 Re4 C8\n1.0\n5.278046 0.000000 0.000000\n0.000000 6.669773 0.000000\n0.000000 0.000000 10.066243\nSm Re C\n8 4 8\ndirect\n0.750000 0.472844 0.785081 Sm\n0.250000 0.027156 0.285081 Sm\n0.750000 0.972844 0.714919 Sm\n0.250000 0.527156 0.214919 Sm\n0.750000 0.813905 0.052423 Sm\n0.250000 0.186095 0.947577 Sm\n0.750000 0.313905 0.447577 Sm\n0.250000 0.686095 0.552423 Sm\n0.750000 0.772518 0.361171 Re\n0.250000 0.727482 0.861171 Re\n0.250000 0.227482 0.638829 Re\n0.750000 0.272518 0.138829 Re\n0.250000 0.962051 0.741664 C\n0.750000 0.537949 0.241664 C\n0.250000 0.462051 0.758336 C\n0.750000 0.037949 0.258336 C\n0.250000 0.316991 0.457163 C\n0.750000 0.183009 0.957163 C\n0.250000 0.816991 0.042837 C\n0.750000 0.683009 0.542837 C\n","nsites":20,"nelements":3,"elements":["Sm","Re","C"],"chemical_system":"C-Re-Sm","density":9.577110492543547,"density_atomic":0.05643887668510295,"volume":354.36566378860977,"volume_molar":10.670199539229214,"formula_full":"Sm8 Re4 C8","formula_reduced":"Sm2ReC2","formula_anonymous":"AB2C2","energy":-167.82867282,"energy_per_atom":-8.391433641,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.82867282,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0066579,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.350000Z","spacegroup":62},{"id":"mp-30328","created_at":"2022-09-04T14:40:30.067725Z","structure_string":"Ho6 Fe1 Bi2\n1.0\n4.152631 -7.192568 0.000000\n4.152631 7.192568 0.000000\n0.000000 0.000000 4.148154\nHo Fe Bi\n6 1 2\ndirect\n0.229466 0.000000 0.000000 Ho\n0.000000 0.610869 0.500000 Ho\n0.389131 0.389131 0.500000 Ho\n0.770534 0.770534 0.000000 Ho\n0.000000 0.229466 0.000000 Ho\n0.610869 0.000000 0.500000 Ho\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n","nsites":9,"nelements":3,"elements":["Ho","Fe","Bi"],"chemical_system":"Bi-Fe-Ho","density":9.806551620786502,"density_atomic":0.036320375044483766,"volume":247.79479807070146,"volume_molar":16.58061281752823,"formula_full":"Ho6 Fe1 Bi2","formula_reduced":"Ho6FeBi2","formula_anonymous":"AB2C6","energy":-47.5230819,"energy_per_atom":-5.280342433333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.5230819,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4147627,"is_theoretical":false,"updated_at":"2021-11-28T01:35:03.374000Z","spacegroup":189},{"id":"mp-14090","created_at":"2022-09-04T14:40:33.408367Z","structure_string":"Tl2 Cu2 Se4\n1.0\n-2.977320 2.977320 6.003194\n2.977320 -2.977320 6.003194\n2.977320 2.977320 -6.003194\nTl Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.327155 0.452155 Se\n0.875000 0.922845 0.547845 Se\n0.672845 0.125000 0.047845 Se\n0.077155 0.625000 0.952155 Se\n","nsites":8,"nelements":3,"elements":["Tl","Cu","Se"],"chemical_system":"Cu-Se-Tl","density":6.6441837032276245,"density_atomic":0.0375834451388904,"volume":212.85967719126958,"volume_molar":16.023386727174834,"formula_full":"Tl2 Cu2 Se4","formula_reduced":"TlCuSe2","formula_anonymous":"ABC2","energy":-30.67368276,"energy_per_atom":-3.834210345,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.78568276,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004952,"is_theoretical":false,"updated_at":"2021-11-28T01:35:06.389000Z","spacegroup":122},{"id":"mp-559593","created_at":"2022-09-04T14:40:30.383514Z","structure_string":"P3 S9 N15 F6\n1.0\n5.975984 -9.858726 0.000000\n5.975984 9.858726 0.000000\n-10.288195 0.000000 5.201914\nP S N F\n3 9 15 6\ndirect\n0.425136 0.425136 0.702947 P\n0.702947 0.425136 0.425136 P\n0.425136 0.702947 0.425136 P\n0.132581 0.132581 0.744651 S\n0.132581 0.744651 0.132581 S\n0.008528 0.607169 0.466156 S\n0.744651 0.132581 0.132581 S\n0.466156 0.008528 0.607169 S\n0.008528 0.466156 0.607169 S\n0.607169 0.008528 0.466156 S\n0.607169 0.466156 0.008528 S\n0.466156 0.607169 0.008528 S\n0.804779 0.534010 0.394266 N\n0.804779 0.394266 0.534010 N\n0.674088 0.173120 0.674088 N\n0.813422 0.318459 0.181676 N\n0.394266 0.804779 0.534010 N\n0.181676 0.318459 0.813422 N\n0.674088 0.674088 0.173120 N\n0.318459 0.813422 0.181676 N\n0.534010 0.394266 0.804779 N\n0.318459 0.181676 0.813422 N\n0.534010 0.804779 0.394266 N\n0.181676 0.813422 0.318459 N\n0.394266 0.534010 0.804779 N\n0.813422 0.181676 0.318459 N\n0.173120 0.674088 0.674088 N\n0.747671 0.592888 0.592888 F\n0.401329 0.169134 0.169134 F\n0.592888 0.592888 0.747671 F\n0.169134 0.169134 0.401329 F\n0.169134 0.401329 0.169134 F\n0.592888 0.747671 0.592888 F\n","nsites":33,"nelements":4,"elements":["P","S","N","F"],"chemical_system":"F-N-P-S","density":1.911536359130702,"density_atomic":0.053838202741679116,"volume":612.9476527724594,"volume_molar":11.185627404567743,"formula_full":"P3 S9 N15 F6","formula_reduced":"PS3N5F2","formula_anonymous":"AB2C3D5","energy":-202.80942891,"energy_per_atom":-6.14574027,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-194.62242891,"band_gap":2.459,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022378,"is_theoretical":false,"updated_at":"2021-11-28T01:35:01.986000Z","spacegroup":160},{"id":"mp-28500","created_at":"2022-09-04T14:40:36.793396Z","structure_string":"U4 Te20\n1.0\n4.266549 0.000000 0.000000\n0.000000 10.506942 0.000000\n0.000000 0.000000 17.950241\nU Te\n4 20\ndirect\n0.395296 0.250000 0.586258 U\n0.604704 0.750000 0.413742 U\n0.895296 0.750000 0.913742 U\n0.104704 0.250000 0.086258 U\n0.887255 0.430478 0.660241 Te\n0.880871 0.250000 0.461500 Te\n0.000000 0.500000 0.000000 Te\n0.119129 0.750000 0.538500 Te\n0.823652 0.750000 0.243804 Te\n0.676348 0.750000 0.743804 Te\n0.619129 0.250000 0.961500 Te\n0.176348 0.250000 0.756196 Te\n0.887255 0.069522 0.660241 Te\n0.323652 0.250000 0.256196 Te\n0.500000 0.000000 0.500000 Te\n0.612745 0.430478 0.160241 Te\n0.500000 0.500000 0.500000 Te\n0.112745 0.569522 0.339759 Te\n0.380871 0.750000 0.038500 Te\n0.000000 0.000000 0.000000 Te\n0.612745 0.069522 0.160241 Te\n0.387255 0.569522 0.839759 Te\n0.112745 0.930478 0.339759 Te\n0.387255 0.930478 0.839759 Te\n","nsites":24,"nelements":2,"elements":["U","Te"],"chemical_system":"Te-U","density":7.231096728488126,"density_atomic":0.0298255104593613,"volume":804.680276392961,"volume_molar":20.191241213475482,"formula_full":"U4 Te20","formula_reduced":"UTe5","formula_anonymous":"AB5","energy":-123.94315499,"energy_per_atom":-5.1642981245833335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.50315499,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.9953225,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.764000Z","spacegroup":62},{"id":"mp-583084","created_at":"2022-09-04T14:40:30.467474Z","structure_string":"Rb12 Er12 P16 S64\n1.0\n16.340753 0.000000 0.000000\n0.000000 9.295943 0.000000\n0.000000 7.578170 18.497786\nRb Er P S\n12 12 16 64\ndirect\n0.032994 0.171446 0.730600 Rb\n0.894714 0.280412 0.932904 Rb\n0.494058 0.712844 0.082209 Rb\n0.394714 0.719588 0.567096 Rb\n0.967006 0.828554 0.269400 Rb\n0.105286 0.719588 0.067096 Rb\n0.467006 0.171446 0.230600 Rb\n0.605286 0.280412 0.432904 Rb\n0.532994 0.828554 0.769400 Rb\n0.005942 0.712844 0.582209 Rb\n0.505942 0.287156 0.917791 Rb\n0.994058 0.287156 0.417791 Rb\n0.760788 0.504854 0.182640 Er\n0.772340 0.047651 0.663681 Er\n0.725092 0.771548 0.414068 Er\n0.739212 0.504854 0.682640 Er\n0.274908 0.228452 0.585932 Er\n0.260788 0.495146 0.317360 Er\n0.727660 0.047651 0.163681 Er\n0.239212 0.495146 0.817360 Er\n0.225092 0.228452 0.085932 Er\n0.272340 0.952349 0.836319 Er\n0.774908 0.771548 0.914068 Er\n0.227660 0.952349 0.336319 Er\n0.356120 0.162723 0.417639 P\n0.189986 0.591703 0.468222 P\n0.643880 0.837277 0.582361 P\n0.856120 0.837277 0.082361 P\n0.810014 0.408297 0.531778 P\n0.704725 0.153130 0.810476 P\n0.204725 0.846870 0.689524 P\n0.310014 0.591703 0.968222 P\n0.795275 0.153130 0.310476 P\n0.624814 0.717320 0.268083 P\n0.143880 0.162723 0.917639 P\n0.689986 0.408297 0.031778 P\n0.875186 0.717320 0.768083 P\n0.295275 0.846870 0.189524 P\n0.375186 0.282680 0.731917 P\n0.124814 0.282680 0.231917 P\n0.751839 0.745524 0.274169 S\n0.705038 0.354511 0.828099 S\n0.690351 0.202958 0.017688 S\n0.618157 0.020729 0.611647 S\n0.730080 0.809655 0.089852 S\n0.370400 0.413437 0.046028 S\n0.895989 0.879021 0.979949 S\n0.180050 0.933363 0.195675 S\n0.118157 0.979271 0.888353 S\n0.870400 0.586563 0.453972 S\n0.144092 0.026066 0.612049 S\n0.395989 0.120979 0.520051 S\n0.129600 0.413437 0.546028 S\n0.769920 0.809655 0.589852 S\n0.680050 0.066637 0.304325 S\n0.819950 0.066637 0.804325 S\n0.629600 0.586563 0.953972 S\n0.394008 0.466487 0.762436 S\n0.589456 0.640465 0.655156 S\n0.304825 0.504632 0.462358 S\n0.858009 0.345091 0.635245 S\n0.855908 0.973934 0.387951 S\n0.344886 0.782890 0.291695 S\n0.655114 0.217110 0.708305 S\n0.190351 0.797042 0.482312 S\n0.923313 0.912108 0.688570 S\n0.804825 0.495368 0.037642 S\n0.155114 0.782890 0.791695 S\n0.604011 0.879021 0.479949 S\n0.248161 0.254476 0.725831 S\n0.230080 0.190345 0.410148 S\n0.844886 0.217110 0.208305 S\n0.319950 0.933363 0.695675 S\n0.105992 0.466487 0.262436 S\n0.355908 0.026066 0.112049 S\n0.809649 0.202958 0.517688 S\n0.195175 0.504632 0.962358 S\n0.894008 0.533513 0.737564 S\n0.309649 0.797042 0.982312 S\n0.580773 0.685121 0.367555 S\n0.794962 0.354511 0.328099 S\n0.641991 0.345091 0.135245 S\n0.104011 0.120979 0.020051 S\n0.076687 0.087892 0.311430 S\n0.695175 0.495368 0.537642 S\n0.141991 0.654909 0.364755 S\n0.419227 0.314879 0.632445 S\n0.251839 0.254476 0.225831 S\n0.080773 0.314879 0.132445 S\n0.576687 0.912108 0.188570 S\n0.089456 0.359535 0.844844 S\n0.919227 0.685121 0.867555 S\n0.881843 0.020729 0.111647 S\n0.910544 0.640465 0.155156 S\n0.423313 0.087892 0.811430 S\n0.605992 0.533513 0.237564 S\n0.644092 0.973934 0.887951 S\n0.381843 0.979271 0.388353 S\n0.269920 0.190345 0.910148 S\n0.358009 0.654909 0.864755 S\n0.294962 0.645489 0.171901 S\n0.748161 0.745524 0.774169 S\n0.205038 0.645489 0.671901 S\n0.410544 0.359535 0.344844 S\n","nsites":104,"nelements":4,"elements":["Rb","Er","P","S"],"chemical_system":"Er-P-Rb-S","density":3.29787331152756,"density_atomic":0.0370124702207275,"volume":2809.8637940074195,"volume_molar":16.27057238840416,"formula_full":"Rb12 Er12 P16 S64","formula_reduced":"Rb3Er3(PS4)4","formula_anonymous":"A3B3C4D16","energy":-560.84128088,"energy_per_atom":-5.392704623846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-528.64928088,"band_gap":2.2833999999999994,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0668337,"is_theoretical":false,"updated_at":"2021-11-28T01:35:06.662000Z","spacegroup":14}]}