{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10123","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10121","results":[{"id":"mp-6578","created_at":"2022-09-04T14:46:17.724985Z","structure_string":"Ba12 B4 P12 O48\n1.0\n-3.597494 7.239348 11.310691\n3.597494 -7.239348 11.310691\n3.597494 7.239348 -11.310691\nBa B P O\n12 4 12 48\ndirect\n0.569312 0.750000 0.319312 Ba\n0.930688 0.250000 0.180688 Ba\n0.430688 0.250000 0.680688 Ba\n0.069312 0.750000 0.819312 Ba\n0.211078 0.673447 0.236426 Ba\n0.288922 0.525348 0.462369 Ba\n0.562979 0.826553 0.037631 Ba\n0.937021 0.974652 0.263574 Ba\n0.788922 0.326553 0.763574 Ba\n0.711078 0.474652 0.537631 Ba\n0.437021 0.173447 0.962369 Ba\n0.062979 0.025348 0.736426 Ba\n0.167161 0.417161 0.750000 B\n0.832839 0.582839 0.250000 B\n0.667161 0.917161 0.750000 B\n0.332839 0.082839 0.250000 B\n0.964719 0.505218 0.788509 P\n0.535281 0.323790 0.540499 P\n0.283291 0.994782 0.959501 P\n0.216709 0.176210 0.711491 P\n0.035281 0.494782 0.211491 P\n0.464719 0.676210 0.459501 P\n0.716709 0.005218 0.040499 P\n0.783291 0.823790 0.288509 P\n0.324270 0.750000 0.074270 P\n0.175730 0.250000 0.425730 P\n0.675730 0.250000 0.925730 P\n0.824270 0.750000 0.574270 P\n0.070579 0.351150 0.177633 O\n0.570579 0.392945 0.719429 O\n0.173516 0.851150 0.780571 O\n0.326484 0.107055 0.677633 O\n0.952323 0.615946 0.333663 O\n0.547677 0.881340 0.663623 O\n0.717717 0.884054 0.836377 O\n0.782283 0.618660 0.166337 O\n0.047677 0.384054 0.666337 O\n0.452323 0.118660 0.336377 O\n0.282283 0.115946 0.163623 O\n0.217717 0.381340 0.833663 O\n0.705603 0.783615 0.580941 O\n0.794397 0.375338 0.078012 O\n0.368041 0.735777 0.522854 O\n0.702674 0.124662 0.919059 O\n0.294397 0.216385 0.419059 O\n0.205603 0.624662 0.921988 O\n0.202674 0.283615 0.578012 O\n0.297326 0.875338 0.080941 O\n0.673516 0.892945 0.322367 O\n0.929421 0.648850 0.822367 O\n0.826484 0.148850 0.219429 O\n0.429421 0.607055 0.280571 O\n0.880844 0.975714 0.496336 O\n0.619156 0.115491 0.094870 O\n0.520621 0.524286 0.405130 O\n0.979379 0.384509 0.003664 O\n0.119156 0.024286 0.503664 O\n0.380844 0.884509 0.905130 O\n0.479379 0.475714 0.594870 O\n0.020621 0.615491 0.996336 O\n0.912215 0.928865 0.784692 O\n0.587785 0.372477 0.016650 O\n0.855827 0.571135 0.483350 O\n0.644173 0.127523 0.715308 O\n0.087785 0.071135 0.215308 O\n0.412215 0.627523 0.983350 O\n0.144173 0.428865 0.516650 O\n0.355827 0.872477 0.284692 O\n0.287078 0.154813 0.022854 O\n0.212922 0.235777 0.867736 O\n0.868041 0.345187 0.632264 O\n0.631959 0.264223 0.477146 O\n0.712922 0.845187 0.977146 O\n0.787078 0.764223 0.132264 O\n0.131959 0.654813 0.367736 O\n0.797326 0.716385 0.421988 O\n","nsites":76,"nelements":4,"elements":["Ba","B","P","O"],"chemical_system":"B-Ba-O-P","density":3.9894530432710007,"density_atomic":0.06450077469243733,"volume":1178.280421628966,"volume_molar":9.336540202370765,"formula_full":"Ba12 B4 P12 O48","formula_reduced":"Ba3B(PO4)3","formula_anonymous":"AB3C3D12","energy":-593.62679089,"energy_per_atom":-7.810878827500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-560.65079089,"band_gap":5.0114,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0097672,"is_theoretical":false,"updated_at":"2021-11-28T01:37:29.424000Z","spacegroup":73},{"id":"mp-865350","created_at":"2022-09-04T14:46:20.327715Z","structure_string":"Lu2 Mn12 P7\n1.0\n4.613048 -7.990034 0.000000\n4.613048 7.990034 0.000000\n0.000000 0.000000 3.578045\nLu Mn P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.761185 0.714918 0.000000 Mn\n0.285082 0.046268 0.000000 Mn\n0.953732 0.238815 0.000000 Mn\n0.490869 0.943676 0.000000 Mn\n0.056324 0.547193 0.000000 Mn\n0.452807 0.509131 0.000000 Mn\n0.725249 0.103022 0.500000 Mn\n0.896978 0.622228 0.500000 Mn\n0.377772 0.274751 0.500000 Mn\n0.555023 0.765718 0.500000 Mn\n0.234282 0.789305 0.500000 Mn\n0.210695 0.444977 0.500000 Mn\n0.461424 0.077442 0.500000 P\n0.922558 0.383982 0.500000 P\n0.616018 0.538576 0.500000 P\n0.744587 0.954180 0.000000 P\n0.045820 0.790407 0.000000 P\n0.209593 0.255413 0.000000 P\n0.333333 0.666667 0.000000 P\n","nsites":21,"nelements":3,"elements":["Lu","Mn","P"],"chemical_system":"Lu-Mn-P","density":7.718441338451037,"density_atomic":0.07961719995090152,"volume":263.7621018190833,"volume_molar":7.563869068133198,"formula_full":"Lu2 Mn12 P7","formula_reduced":"Lu2Mn12P7","formula_anonymous":"A2B7C12","energy":-171.91093798,"energy_per_atom":-8.186235141904762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-171.91093798,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.2390426,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.985000Z","spacegroup":174},{"id":"mp-1192358","created_at":"2022-09-04T14:46:17.751080Z","structure_string":"Pr4 Mo4 O16 F4\n1.0\n6.651184 0.000000 0.000000\n0.000000 7.081619 0.000000\n0.000000 4.450899 9.153064\nPr Mo O F\n4 4 16 4\ndirect\n0.628964 0.803442 0.422024 Pr\n0.871036 0.803442 0.922024 Pr\n0.371036 0.196558 0.577976 Pr\n0.128964 0.196558 0.077976 Pr\n0.636180 0.334003 0.834832 Mo\n0.863820 0.334003 0.334832 Mo\n0.363820 0.665997 0.165168 Mo\n0.136180 0.665997 0.665168 Mo\n0.660382 0.552922 0.872914 O\n0.839618 0.552922 0.372914 O\n0.339618 0.447078 0.127086 O\n0.160382 0.447078 0.627086 O\n0.902789 0.785821 0.588593 O\n0.597211 0.785821 0.088593 O\n0.097211 0.214179 0.411407 O\n0.402789 0.214179 0.911407 O\n0.607784 0.439280 0.636762 O\n0.892216 0.439280 0.136762 O\n0.392216 0.560720 0.363238 O\n0.107784 0.560720 0.863238 O\n0.856680 0.165988 0.918549 O\n0.643320 0.165988 0.418549 O\n0.143320 0.834012 0.081451 O\n0.356680 0.834012 0.581451 O\n0.883456 0.013412 0.260728 F\n0.616544 0.013412 0.760728 F\n0.116544 0.986588 0.739272 F\n0.383456 0.986588 0.239272 F\n","nsites":28,"nelements":4,"elements":["Pr","Mo","O","F"],"chemical_system":"F-Mo-O-Pr","density":4.9277515940121654,"density_atomic":0.06494713717144858,"volume":431.11984945672225,"volume_molar":9.272372920922825,"formula_full":"Pr4 Mo4 O16 F4","formula_reduced":"PrMoO4F","formula_anonymous":"ABCD4","energy":-232.22759162,"energy_per_atom":-8.293842557857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-206.57959162,"band_gap":4.0857,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0070949,"is_theoretical":false,"updated_at":"2021-11-28T01:37:30.205000Z","spacegroup":14},{"id":"mp-1188898","created_at":"2022-09-04T14:46:20.335368Z","structure_string":"Li2 La2 C4 O12\n1.0\n3.481953 3.954325 3.772097\n3.481953 -3.954325 3.772097\n7.011065 0.000000 -0.910987\nLi La C O\n2 2 4 12\ndirect\n0.749717 0.250283 0.250000 Li\n0.250283 0.749717 0.750000 Li\n0.803561 0.196439 0.750000 La\n0.196439 0.803561 0.250000 La\n0.323996 0.210375 0.628620 C\n0.789625 0.676004 0.871380 C\n0.676004 0.789625 0.371380 C\n0.210375 0.323996 0.128620 C\n0.545005 0.208944 0.561989 O\n0.791056 0.454995 0.938011 O\n0.454995 0.791056 0.438011 O\n0.208944 0.545005 0.061989 O\n0.203139 0.035854 0.804316 O\n0.964146 0.796861 0.695684 O\n0.796861 0.964146 0.195684 O\n0.035854 0.203139 0.304316 O\n0.789271 0.617755 0.479574 O\n0.382245 0.210729 0.020426 O\n0.210729 0.382245 0.520426 O\n0.617755 0.789271 0.979574 O\n","nsites":20,"nelements":4,"elements":["Li","La","C","O"],"chemical_system":"C-La-Li-O","density":3.769421136989121,"density_atomic":0.08538185548028833,"volume":234.24180567986483,"volume_molar":7.053185628403568,"formula_full":"Li2 La2 C4 O12","formula_reduced":"LiLa(CO3)2","formula_anonymous":"ABC2D6","energy":-161.91383436,"energy_per_atom":-8.095691718000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-153.66983436,"band_gap":4.1747,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001757,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.946000Z","spacegroup":15},{"id":"mp-1102082","created_at":"2022-09-04T14:46:20.909403Z","structure_string":"Bi8 Se4\n1.0\n11.859796 0.000000 0.000000\n0.000000 4.268913 0.000000\n0.000000 1.993611 7.224782\nBi Se\n8 4\ndirect\n0.637963 0.466028 0.972998 Bi\n0.137963 0.033972 0.027002 Bi\n0.362037 0.533972 0.027002 Bi\n0.862037 0.966028 0.972998 Bi\n0.623819 0.823952 0.331419 Bi\n0.123819 0.676048 0.668581 Bi\n0.376181 0.176048 0.668581 Bi\n0.876181 0.323952 0.331419 Bi\n0.111192 0.353822 0.348225 Se\n0.611192 0.146178 0.651775 Se\n0.888808 0.646178 0.651775 Se\n0.388808 0.853822 0.348225 Se\n","nsites":12,"nelements":2,"elements":["Bi","Se"],"chemical_system":"Bi-Se","density":9.02354096824111,"density_atomic":0.03280665684540902,"volume":365.7794226502932,"volume_molar":18.35645975259665,"formula_full":"Bi8 Se4","formula_reduced":"Bi2Se","formula_anonymous":"AB2","energy":-47.7665489,"energy_per_atom":-3.9805457416666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.8785489,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013619,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.922000Z","spacegroup":14},{"id":"mp-541851","created_at":"2022-09-04T14:46:18.602529Z","structure_string":"Ce2 Ni21 B6\n1.0\n0.000000 5.342838 5.342838\n5.342838 0.000000 5.342838\n5.342838 5.342838 0.000000\nCe Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Ni\n0.386904 0.386904 0.386904 Ni\n0.160711 0.613096 0.613096 Ni\n0.613096 0.160711 0.613096 Ni\n0.613096 0.613096 0.160711 Ni\n0.386904 0.839289 0.386904 Ni\n0.386904 0.386904 0.839289 Ni\n0.839289 0.386904 0.386904 Ni\n0.613096 0.613096 0.613096 Ni\n0.000000 0.337318 0.000000 Ni\n0.337318 0.000000 0.000000 Ni\n0.000000 0.337318 0.662682 Ni\n0.662682 0.000000 0.337318 Ni\n0.337318 0.000000 0.662682 Ni\n0.000000 0.000000 0.337318 Ni\n0.662682 0.337318 0.000000 Ni\n0.000000 0.662682 0.337318 Ni\n0.000000 0.000000 0.662682 Ni\n0.337318 0.662682 0.000000 Ni\n0.662682 0.000000 0.000000 Ni\n0.000000 0.662682 0.000000 Ni\n0.268443 0.731557 0.268443 B\n0.268443 0.731557 0.731557 B\n0.731557 0.268443 0.268443 B\n0.731557 0.731557 0.268443 B\n0.268443 0.268443 0.731557 B\n0.731557 0.268443 0.731557 B\n","nsites":29,"nelements":3,"elements":["Ce","Ni","B"],"chemical_system":"B-Ce-Ni","density":8.58848047637912,"density_atomic":0.09507185850590294,"volume":305.03242974049374,"volume_molar":6.334304235386427,"formula_full":"Ce2 Ni21 B6","formula_reduced":"Ce2(Ni7B2)3","formula_anonymous":"A2B6C21","energy":-183.03810087,"energy_per_atom":-6.311658650689655,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.03810087,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.3959349,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.236000Z","spacegroup":225},{"id":"mp-16755","created_at":"2022-09-04T14:46:14.876336Z","structure_string":"Mg1 Al2 S4\n1.0\n13.005436 -1.857616 0.000000\n13.005436 1.857616 0.000000\n12.740105 0.000000 3.206526\nMg Al S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.241996 0.241996 0.241996 Al\n0.758004 0.758004 0.758004 Al\n0.116224 0.116224 0.116224 S\n0.883776 0.883776 0.883776 S\n0.297813 0.297813 0.297813 S\n0.702187 0.702187 0.702187 S\n","nsites":7,"nelements":3,"elements":["Mg","Al","S"],"chemical_system":"Al-Mg-S","density":2.2135155561972018,"density_atomic":0.04518064423703979,"volume":154.93360305520594,"volume_molar":13.32902808646309,"formula_full":"Mg1 Al2 S4","formula_reduced":"Mg(AlS2)2","formula_anonymous":"AB2C4","energy":-35.7719383,"energy_per_atom":-5.110276900000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.7599383,"band_gap":1.8372,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0014064,"is_theoretical":false,"updated_at":"2021-11-28T01:37:27.278000Z","spacegroup":166},{"id":"mp-1196092","created_at":"2022-09-04T14:46:14.703610Z","structure_string":"Tb8 Co56 B4\n1.0\n8.576623 0.000000 0.000000\n0.000000 8.576623 0.000000\n0.000000 0.000000 11.665283\nTb Co B\n8 56 4\ndirect\n0.223943 0.776057 0.500000 Tb\n0.776057 0.223943 0.500000 Tb\n0.276057 0.276057 0.000000 Tb\n0.723943 0.723943 0.000000 Tb\n0.646193 0.646193 0.500000 Tb\n0.353807 0.353807 0.500000 Tb\n0.853807 0.146193 0.000000 Tb\n0.146193 0.853807 0.000000 Tb\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.116683 Co\n0.000000 0.000000 0.616683 Co\n0.500000 0.500000 0.883317 Co\n0.000000 0.000000 0.383317 Co\n0.182069 0.817931 0.253767 Co\n0.817931 0.182069 0.253767 Co\n0.317931 0.317931 0.753767 Co\n0.682069 0.682069 0.753767 Co\n0.817931 0.182069 0.746233 Co\n0.182069 0.817931 0.746233 Co\n0.682069 0.682069 0.246233 Co\n0.317931 0.317931 0.246233 Co\n0.401816 0.598184 0.298209 Co\n0.598184 0.401816 0.298209 Co\n0.098184 0.098184 0.798209 Co\n0.901816 0.901816 0.798209 Co\n0.598184 0.401816 0.701791 Co\n0.401816 0.598184 0.701791 Co\n0.901816 0.901816 0.201791 Co\n0.098184 0.098184 0.201791 Co\n0.140728 0.536830 0.322458 Co\n0.859272 0.463170 0.322458 Co\n0.359272 0.036830 0.822458 Co\n0.640728 0.963170 0.822458 Co\n0.859272 0.463170 0.677542 Co\n0.140728 0.536830 0.677542 Co\n0.640728 0.963170 0.177542 Co\n0.359272 0.036830 0.177542 Co\n0.536830 0.140728 0.322458 Co\n0.463170 0.859272 0.322458 Co\n0.036830 0.359272 0.822458 Co\n0.963170 0.640728 0.822458 Co\n0.463170 0.859272 0.677542 Co\n0.536830 0.140728 0.677542 Co\n0.963170 0.640728 0.177542 Co\n0.036830 0.359272 0.177542 Co\n0.931280 0.724195 0.373809 Co\n0.068720 0.275805 0.373809 Co\n0.568720 0.224195 0.873809 Co\n0.431280 0.775805 0.873809 Co\n0.068720 0.275805 0.626191 Co\n0.931280 0.724195 0.626191 Co\n0.431280 0.775805 0.126191 Co\n0.568720 0.224195 0.126191 Co\n0.724195 0.931280 0.373809 Co\n0.275805 0.068720 0.373809 Co\n0.224195 0.568720 0.873809 Co\n0.775805 0.431280 0.873809 Co\n0.275805 0.068720 0.626191 Co\n0.724195 0.931280 0.626191 Co\n0.775805 0.431280 0.126191 Co\n0.224195 0.568720 0.126191 Co\n0.877196 0.877196 0.500000 B\n0.122804 0.122804 0.500000 B\n0.622804 0.377196 0.000000 B\n0.377196 0.622804 0.000000 B\n","nsites":68,"nelements":3,"elements":["Tb","Co","B"],"chemical_system":"B-Co-Tb","density":8.930669355599635,"density_atomic":0.07924666467972226,"volume":858.0802772561345,"volume_molar":7.599235607376866,"formula_full":"Tb8 Co56 B4","formula_reduced":"Tb2Co14B","formula_anonymous":"AB2C14","energy":-473.26315285,"energy_per_atom":-6.959752247794118,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-473.26315285,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":72.982366,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.680000Z","spacegroup":136},{"id":"mp-1197298","created_at":"2022-09-04T14:46:14.704800Z","structure_string":"Cu4 As48 P16 S48 Cl4\n1.0\n6.899127 -11.949638 0.000000\n6.899127 11.949638 0.000000\n0.000000 0.000000 21.932521\nCu As P S Cl\n4 48 16 48 4\ndirect\n0.333333 0.666667 0.062853 Cu\n0.666667 0.333333 0.562853 Cu\n0.000000 0.000000 0.307948 Cu\n0.000000 0.000000 0.807948 Cu\n0.580371 0.517619 0.194520 As\n0.937248 0.419629 0.194520 As\n0.482381 0.062752 0.194520 As\n0.062752 0.482381 0.694520 As\n0.517619 0.580371 0.694520 As\n0.419629 0.937248 0.694520 As\n0.438698 0.342752 0.140012 As\n0.904054 0.561302 0.140012 As\n0.657248 0.095946 0.140012 As\n0.095946 0.657248 0.640012 As\n0.342752 0.438698 0.640012 As\n0.561302 0.904054 0.640012 As\n0.613358 0.484274 0.085026 As\n0.870915 0.386642 0.085026 As\n0.515726 0.129085 0.085026 As\n0.129085 0.515726 0.585026 As\n0.484274 0.613358 0.585026 As\n0.386642 0.870915 0.585026 As\n0.297177 0.547666 0.817279 As\n0.250489 0.702823 0.817279 As\n0.452334 0.749511 0.817279 As\n0.749511 0.452334 0.317279 As\n0.547666 0.297177 0.317279 As\n0.702823 0.250489 0.317279 As\n0.262984 0.401451 0.439749 As\n0.138467 0.737016 0.439749 As\n0.598549 0.861533 0.439749 As\n0.861533 0.598549 0.939749 As\n0.401451 0.262984 0.939749 As\n0.737016 0.138467 0.939749 As\n0.113332 0.428472 0.390465 As\n0.315140 0.886668 0.390465 As\n0.571528 0.684860 0.390465 As\n0.684860 0.571528 0.890465 As\n0.428472 0.113332 0.890465 As\n0.886668 0.315140 0.890465 As\n0.285878 0.469272 0.330972 As\n0.183394 0.714122 0.330972 As\n0.530728 0.816606 0.330972 As\n0.816606 0.530728 0.830972 As\n0.469272 0.285878 0.830972 As\n0.714122 0.183394 0.830972 As\n0.111317 0.012990 0.061262 As\n0.901673 0.888683 0.061262 As\n0.987010 0.098327 0.061262 As\n0.098327 0.987010 0.561262 As\n0.012990 0.111317 0.561262 As\n0.888683 0.901673 0.561262 As\n0.420597 0.570664 0.095690 P\n0.150067 0.579403 0.095690 P\n0.429336 0.849933 0.095690 P\n0.849933 0.429336 0.595690 P\n0.570664 0.420597 0.595690 P\n0.579403 0.150067 0.595690 P\n0.333333 0.666667 0.957852 P\n0.666667 0.333333 0.457852 P\n0.101908 0.187031 0.340227 P\n0.085123 0.898092 0.340227 P\n0.812969 0.914877 0.340227 P\n0.914877 0.812969 0.840227 P\n0.187031 0.101908 0.840227 P\n0.898092 0.085123 0.840227 P\n0.000000 0.000000 0.202020 P\n0.000000 0.000000 0.702020 P\n0.500398 0.624645 0.180436 S\n0.124247 0.499602 0.180436 S\n0.375355 0.875753 0.180436 S\n0.875753 0.375355 0.680436 S\n0.624645 0.500398 0.680436 S\n0.499602 0.124247 0.680436 S\n0.317551 0.396551 0.106697 S\n0.079000 0.682449 0.106697 S\n0.603449 0.921000 0.106697 S\n0.921000 0.603449 0.606697 S\n0.396551 0.317551 0.606697 S\n0.682449 0.079000 0.606697 S\n0.548640 0.586105 0.037323 S\n0.037466 0.451360 0.037323 S\n0.413895 0.962534 0.037323 S\n0.962534 0.413895 0.537323 S\n0.586105 0.548640 0.537323 S\n0.451360 0.037466 0.537323 S\n0.287058 0.510965 0.918410 S\n0.223907 0.712942 0.918410 S\n0.489035 0.776093 0.918410 S\n0.776093 0.489035 0.418410 S\n0.510965 0.287058 0.418410 S\n0.712942 0.223907 0.418410 S\n0.190288 0.215352 0.422657 S\n0.025064 0.809712 0.422657 S\n0.784648 0.974936 0.422657 S\n0.974936 0.784648 0.922657 S\n0.215352 0.190288 0.922657 S\n0.809712 0.025064 0.922657 S\n0.995430 0.252235 0.356972 S\n0.256805 0.004570 0.356972 S\n0.747765 0.743195 0.356972 S\n0.743195 0.747765 0.856972 S\n0.252235 0.995430 0.856972 S\n0.004570 0.256805 0.856972 S\n0.222855 0.304808 0.280511 S\n0.081953 0.777145 0.280511 S\n0.695192 0.918047 0.280511 S\n0.918047 0.695192 0.780511 S\n0.304808 0.222855 0.780511 S\n0.777145 0.081953 0.780511 S\n0.146076 0.017973 0.161918 S\n0.871897 0.853924 0.161918 S\n0.982027 0.128103 0.161918 S\n0.128103 0.982027 0.661918 S\n0.017973 0.146076 0.661918 S\n0.853924 0.871897 0.661918 S\n0.666667 0.333333 0.181891 Cl\n0.333333 0.666667 0.681891 Cl\n0.333333 0.666667 0.430994 Cl\n0.666667 0.333333 0.930994 Cl\n","nsites":120,"nelements":5,"elements":["Cu","As","P","S","Cl"],"chemical_system":"As-Cl-Cu-P-S","density":2.76743877932912,"density_atomic":0.033182859477649075,"volume":3616.324870399678,"volume_molar":18.148347836196347,"formula_full":"Cu4 As48 P16 S48 Cl4","formula_reduced":"CuAs12P4S12Cl","formula_anonymous":"ABC4D12E12","energy":-582.6986503,"energy_per_atom":-4.855822085833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-556.0986503,"band_gap":2.2937,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.087319,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.769000Z","spacegroup":159},{"id":"mp-1201594","created_at":"2022-09-04T14:46:18.658317Z","structure_string":"Nd22 Hg90\n1.0\n0.000000 11.196020 11.196020\n11.196020 0.000000 11.196020\n11.196020 11.196020 0.000000\nNd Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.015736 0.329761 0.638766 Nd\n0.015736 0.015736 0.638766 Nd\n0.329761 0.015736 0.638766 Nd\n0.015736 0.638766 0.329761 Nd\n0.329761 0.638766 0.015736 Nd\n0.015736 0.638766 0.015736 Nd\n0.638766 0.015736 0.015736 Nd\n0.638766 0.329761 0.015736 Nd\n0.638766 0.015736 0.329761 Nd\n0.329761 0.015736 0.015736 Nd\n0.015736 0.015736 0.329761 Nd\n0.015736 0.329761 0.015736 Nd\n0.250000 0.250000 0.250000 Nd\n0.405814 0.405814 0.782559 Nd\n0.405814 0.782559 0.405814 Nd\n0.782559 0.405814 0.405814 Nd\n0.405814 0.405814 0.405814 Nd\n0.661809 0.661809 0.014572 Nd\n0.661809 0.014572 0.661809 Nd\n0.014572 0.661809 0.661809 Nd\n0.661809 0.661809 0.661809 Nd\n0.082950 0.082950 0.751151 Hg\n0.082950 0.751151 0.082950 Hg\n0.751151 0.082950 0.082950 Hg\n0.082950 0.082950 0.082950 Hg\n0.914579 0.914579 0.256262 Hg\n0.914579 0.256262 0.914579 Hg\n0.256262 0.914579 0.914579 Hg\n0.914579 0.914579 0.914579 Hg\n0.153508 0.153508 0.846492 Hg\n0.846492 0.153508 0.846492 Hg\n0.153508 0.846492 0.846492 Hg\n0.846492 0.846492 0.153508 Hg\n0.153508 0.846492 0.153508 Hg\n0.846492 0.153508 0.153508 Hg\n0.391869 0.199655 0.016608 Hg\n0.391869 0.391869 0.016608 Hg\n0.199655 0.391869 0.016608 Hg\n0.391869 0.016608 0.199655 Hg\n0.199655 0.016608 0.391869 Hg\n0.391869 0.016608 0.391869 Hg\n0.016608 0.391869 0.391869 Hg\n0.016608 0.199655 0.391869 Hg\n0.016608 0.391869 0.199655 Hg\n0.199655 0.391869 0.391869 Hg\n0.391869 0.391869 0.199655 Hg\n0.391869 0.199655 0.391869 Hg\n0.162217 0.162217 0.513350 Hg\n0.162217 0.513350 0.162217 Hg\n0.513350 0.162217 0.162217 Hg\n0.162217 0.162217 0.162217 Hg\n0.258537 0.614266 0.868659 Hg\n0.258537 0.258537 0.868659 Hg\n0.614266 0.258537 0.868659 Hg\n0.258537 0.868659 0.614266 Hg\n0.614266 0.868659 0.258537 Hg\n0.258537 0.868659 0.258537 Hg\n0.868659 0.258537 0.258537 Hg\n0.868659 0.614266 0.258537 Hg\n0.868659 0.258537 0.614266 Hg\n0.614266 0.258537 0.258537 Hg\n0.258537 0.258537 0.614266 Hg\n0.258537 0.614266 0.258537 Hg\n0.500000 0.500000 0.500000 Hg\n0.642099 0.449522 0.266280 Hg\n0.642099 0.642099 0.266280 Hg\n0.449522 0.642099 0.266280 Hg\n0.642099 0.266280 0.449522 Hg\n0.449522 0.266280 0.642099 Hg\n0.642099 0.266280 0.642099 Hg\n0.266280 0.642099 0.642099 Hg\n0.266280 0.449522 0.642099 Hg\n0.266280 0.642099 0.449522 Hg\n0.449522 0.642099 0.642099 Hg\n0.642099 0.642099 0.449522 Hg\n0.642099 0.449522 0.642099 Hg\n0.511832 0.837208 0.139128 Hg\n0.511832 0.511832 0.139128 Hg\n0.837208 0.511832 0.139128 Hg\n0.511832 0.139128 0.837208 Hg\n0.837208 0.139128 0.511832 Hg\n0.511832 0.139128 0.511832 Hg\n0.139128 0.511832 0.511832 Hg\n0.139128 0.837208 0.511832 Hg\n0.139128 0.511832 0.837208 Hg\n0.837208 0.511832 0.511832 Hg\n0.511832 0.511832 0.837208 Hg\n0.511832 0.837208 0.511832 Hg\n0.750000 0.750000 0.750000 Hg\n0.827894 0.827894 0.516317 Hg\n0.827894 0.516317 0.827894 Hg\n0.516317 0.827894 0.827894 Hg\n0.827894 0.827894 0.827894 Hg\n0.911412 0.911412 0.588588 Hg\n0.588588 0.911412 0.588588 Hg\n0.911412 0.588588 0.588588 Hg\n0.588588 0.588588 0.911412 Hg\n0.911412 0.588588 0.911412 Hg\n0.588588 0.911412 0.911412 Hg\n0.764849 0.065844 0.404457 Hg\n0.764849 0.764849 0.404457 Hg\n0.065844 0.764849 0.404457 Hg\n0.764849 0.404457 0.065844 Hg\n0.065844 0.404457 0.764849 Hg\n0.764849 0.404457 0.764849 Hg\n0.404457 0.764849 0.764849 Hg\n0.404457 0.065844 0.764849 Hg\n0.404457 0.764849 0.065844 Hg\n0.065844 0.764849 0.764849 Hg\n0.764849 0.764849 0.065844 Hg\n0.764849 0.065844 0.764849 Hg\n","nsites":112,"nelements":2,"elements":["Nd","Hg"],"chemical_system":"Hg-Nd","density":12.557550694456063,"density_atomic":0.03990221737682337,"volume":2806.8615571487912,"volume_molar":15.092245884806074,"formula_full":"Nd22 Hg90","formula_reduced":"Nd11Hg45","formula_anonymous":"A11B45","energy":-163.47320192,"energy_per_atom":-1.45958216,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-163.47320192,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.3460913,"is_theoretical":false,"updated_at":"2021-11-28T01:37:31.031000Z","spacegroup":216},{"id":"mp-1204999","created_at":"2022-09-04T14:46:14.714389Z","structure_string":"Ag16 W8 O32\n1.0\n0.000000 0.000000 6.083341\n11.392510 0.000000 0.000000\n0.000000 11.842151 0.000000\nAg W O\n16 8 32\ndirect\n0.512144 0.267729 0.664925 Ag\n0.487856 0.732271 0.664925 Ag\n0.012144 0.232271 0.164925 Ag\n0.987856 0.767729 0.164925 Ag\n0.496001 0.740212 0.310145 Ag\n0.503999 0.259788 0.310145 Ag\n0.996001 0.759788 0.810145 Ag\n0.003999 0.240212 0.810145 Ag\n0.500000 0.500000 0.486523 Ag\n0.000000 0.000000 0.986523 Ag\n0.500000 0.500000 0.144277 Ag\n0.000000 0.000000 0.644277 Ag\n0.500000 0.500000 0.841497 Ag\n0.000000 0.000000 0.341497 Ag\n0.000000 0.500000 0.994556 Ag\n0.500000 0.000000 0.494556 Ag\n0.960934 0.740885 0.486097 W\n0.039066 0.259115 0.486097 W\n0.460934 0.759115 0.986097 W\n0.539066 0.240885 0.986097 W\n0.000000 0.500000 0.336218 W\n0.500000 0.000000 0.836218 W\n0.000000 0.500000 0.634050 W\n0.500000 0.000000 0.134050 W\n0.301976 0.866475 0.107658 O\n0.698024 0.133525 0.107658 O\n0.801976 0.633525 0.607658 O\n0.198024 0.366475 0.607658 O\n0.310798 0.862181 0.861914 O\n0.689202 0.137819 0.861914 O\n0.810798 0.637819 0.361914 O\n0.189202 0.362181 0.361914 O\n0.695497 0.919282 0.223652 O\n0.304503 0.080718 0.223652 O\n0.195497 0.580718 0.723652 O\n0.804503 0.419282 0.723652 O\n0.697468 0.923479 0.745843 O\n0.302532 0.076521 0.745843 O\n0.197468 0.576521 0.245843 O\n0.802532 0.423479 0.245843 O\n0.262039 0.628221 0.992349 O\n0.737961 0.371779 0.992349 O\n0.762039 0.871779 0.492349 O\n0.237960 0.128221 0.492349 O\n0.651450 0.924075 0.984258 O\n0.348550 0.075925 0.984258 O\n0.151450 0.575925 0.484258 O\n0.848550 0.424075 0.484258 O\n0.737747 0.680735 0.040009 O\n0.262253 0.319265 0.040009 O\n0.237747 0.819265 0.540009 O\n0.762253 0.180735 0.540009 O\n0.720905 0.663128 0.906539 O\n0.279095 0.336872 0.906539 O\n0.220905 0.836872 0.406539 O\n0.779095 0.163128 0.406539 O\n","nsites":56,"nelements":3,"elements":["Ag","W","O"],"chemical_system":"Ag-O-W","density":7.503536168040319,"density_atomic":0.0682332178079744,"volume":820.7146284321257,"volume_molar":8.825819671802426,"formula_full":"Ag16 W8 O32","formula_reduced":"Ag2WO4","formula_anonymous":"AB2C4","energy":-357.96081709000003,"energy_per_atom":-6.392157448035715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-307.57681709,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9686456,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.242000Z","spacegroup":34},{"id":"mp-1198464","created_at":"2022-09-04T14:46:14.720952Z","structure_string":"P4 H28 N8 O16\n1.0\n5.728879 0.000000 0.000000\n0.000000 7.921969 0.000000\n0.000000 0.000000 10.715306\nP H N O\n4 28 8 16\ndirect\n0.904961 0.686366 0.346735 P\n0.595039 0.313634 0.846735 P\n0.404961 0.813634 0.653265 P\n0.095039 0.186366 0.153265 P\n0.338148 0.690790 0.183511 H\n0.161852 0.309210 0.683511 H\n0.838148 0.809210 0.816489 H\n0.661852 0.190790 0.316489 H\n0.525157 0.599331 0.087648 H\n0.974843 0.400669 0.587648 H\n0.025157 0.900669 0.912352 H\n0.474843 0.099331 0.412352 H\n0.640060 0.869581 0.177903 H\n0.859940 0.130419 0.677903 H\n0.140060 0.630419 0.822097 H\n0.359940 0.369581 0.322097 H\n0.435754 0.954530 0.075363 H\n0.064246 0.045470 0.575363 H\n0.935754 0.545470 0.924637 H\n0.564246 0.454530 0.424637 H\n0.673057 0.840735 0.021412 H\n0.826943 0.159265 0.521412 H\n0.173057 0.659265 0.978588 H\n0.326943 0.340735 0.478588 H\n0.231847 0.769877 0.435087 H\n0.268153 0.230123 0.935087 H\n0.731847 0.730123 0.564913 H\n0.768153 0.269877 0.064913 H\n0.998416 0.484544 0.210828 H\n0.501584 0.515456 0.710828 H\n0.498416 0.015456 0.789172 H\n0.001584 0.984544 0.289172 H\n0.410039 0.698214 0.095436 N\n0.089961 0.301786 0.595436 N\n0.910039 0.801786 0.904564 N\n0.589961 0.198214 0.404564 N\n0.547935 0.852114 0.093743 N\n0.952065 0.147886 0.593743 N\n0.047935 0.647886 0.906257 N\n0.452065 0.352114 0.406257 N\n0.181562 0.688554 0.364113 O\n0.318438 0.311446 0.864113 O\n0.681562 0.811446 0.635887 O\n0.818438 0.188554 0.135887 O\n0.815660 0.864699 0.317683 O\n0.684340 0.135301 0.817683 O\n0.315660 0.635301 0.682317 O\n0.184340 0.364699 0.182317 O\n0.868674 0.575731 0.226061 O\n0.631326 0.424269 0.726061 O\n0.368674 0.924269 0.773939 O\n0.131326 0.075731 0.273939 O\n0.786230 0.604447 0.459558 O\n0.713770 0.395553 0.959558 O\n0.286230 0.895553 0.540442 O\n0.213770 0.104447 0.040442 O\n","nsites":56,"nelements":4,"elements":["P","H","N","O"],"chemical_system":"H-N-O-P","density":1.7761507590829069,"density_atomic":0.11515443292377915,"volume":486.30346724964085,"volume_molar":5.2296213068810475,"formula_full":"P4 H28 N8 O16","formula_reduced":"PH7(NO2)2","formula_anonymous":"AB2C4D7","energy":-331.27275373,"energy_per_atom":-5.915584888035714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-317.39275373,"band_gap":5.4134,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020076,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.037000Z","spacegroup":19}]}