{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10235","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10233","results":[{"id":"mp-8401","created_at":"2022-09-04T14:41:58.802867Z","structure_string":"Cs1 Mg1 F3\n1.0\n4.252307 0.000000 0.000000\n0.000000 4.252307 0.000000\n0.000000 0.000000 4.252307\nCs Mg F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n","nsites":5,"nelements":3,"elements":["Cs","Mg","F"],"chemical_system":"Cs-F-Mg","density":4.626006179218942,"density_atomic":0.0650273671163298,"volume":76.89070343345318,"volume_molar":9.26093278423341,"formula_full":"Cs1 Mg1 F3","formula_reduced":"CsMgF3","formula_anonymous":"ABC3","energy":-25.36013066,"energy_per_atom":-5.0720261319999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.97413066,"band_gap":6.7028,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.74e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:33.556000Z","spacegroup":221},{"id":"mp-21799","created_at":"2022-09-04T14:41:59.774663Z","structure_string":"Ta40 P24\n1.0\n3.417567 0.000000 0.000000\n0.000000 11.552805 0.000000\n0.000000 0.000000 25.529446\nTa P\n40 24\ndirect\n0.250000 0.878543 0.724564 Ta\n0.750000 0.443639 0.652595 Ta\n0.750000 0.056361 0.152595 Ta\n0.250000 0.943639 0.847405 Ta\n0.250000 0.691092 0.455069 Ta\n0.750000 0.308908 0.544931 Ta\n0.750000 0.191092 0.044931 Ta\n0.250000 0.808908 0.955069 Ta\n0.250000 0.556361 0.347405 Ta\n0.750000 0.584274 0.536924 Ta\n0.750000 0.915726 0.036924 Ta\n0.250000 0.084274 0.963076 Ta\n0.250000 0.108117 0.499941 Ta\n0.750000 0.891883 0.500059 Ta\n0.750000 0.608117 0.000059 Ta\n0.250000 0.391883 0.999941 Ta\n0.250000 0.543692 0.823261 Ta\n0.750000 0.456308 0.176739 Ta\n0.750000 0.043692 0.676739 Ta\n0.250000 0.956308 0.323261 Ta\n0.250000 0.155596 0.760732 Ta\n0.750000 0.844404 0.239268 Ta\n0.750000 0.655596 0.739268 Ta\n0.250000 0.344404 0.260732 Ta\n0.250000 0.415726 0.463076 Ta\n0.750000 0.121457 0.275436 Ta\n0.750000 0.378543 0.775436 Ta\n0.250000 0.621457 0.224564 Ta\n0.250000 0.658420 0.638088 Ta\n0.750000 0.341580 0.361912 Ta\n0.750000 0.158420 0.861912 Ta\n0.250000 0.841580 0.138088 Ta\n0.250000 0.215788 0.624582 Ta\n0.750000 0.784212 0.375418 Ta\n0.750000 0.715788 0.875418 Ta\n0.250000 0.284212 0.124582 Ta\n0.250000 0.935280 0.599403 Ta\n0.750000 0.064720 0.400597 Ta\n0.750000 0.435280 0.900597 Ta\n0.250000 0.564720 0.099403 Ta\n0.250000 0.586373 0.926670 P\n0.750000 0.413627 0.073330 P\n0.750000 0.086373 0.573330 P\n0.250000 0.913627 0.426670 P\n0.250000 0.316025 0.843892 P\n0.750000 0.683975 0.156108 P\n0.750000 0.816025 0.656108 P\n0.250000 0.183975 0.343892 P\n0.250000 0.755198 0.802077 P\n0.750000 0.244802 0.197923 P\n0.750000 0.255198 0.697923 P\n0.250000 0.744802 0.302077 P\n0.250000 0.497850 0.721066 P\n0.750000 0.502150 0.278934 P\n0.750000 0.997850 0.778934 P\n0.250000 0.002150 0.221066 P\n0.250000 0.449739 0.577898 P\n0.750000 0.550261 0.422102 P\n0.750000 0.949739 0.922102 P\n0.250000 0.050261 0.077898 P\n0.250000 0.751050 0.549193 P\n0.750000 0.248950 0.450807 P\n0.750000 0.251050 0.950807 P\n0.250000 0.748950 0.049193 P\n","nsites":64,"nelements":2,"elements":["Ta","P"],"chemical_system":"P-Ta","density":13.14849580566544,"density_atomic":0.06349420692826661,"volume":1007.965971955596,"volume_molar":9.484551506885644,"formula_full":"Ta40 P24","formula_reduced":"Ta5P3","formula_anonymous":"A3B5","energy":-652.65294718,"energy_per_atom":-10.1977022996875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-652.65294718,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037593,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.932000Z","spacegroup":62},{"id":"mp-1198013","created_at":"2022-09-04T14:41:51.688233Z","structure_string":"Gd8 U4 Se20\n1.0\n7.678477 0.000000 0.000000\n0.000000 8.265512 0.000000\n0.000000 0.000000 12.059511\nGd U Se\n8 4 20\ndirect\n0.530028 0.498571 0.322065 Gd\n0.969972 0.001429 0.822065 Gd\n0.469972 0.998571 0.677935 Gd\n0.030028 0.501429 0.177935 Gd\n0.469972 0.501429 0.677935 Gd\n0.030028 0.998571 0.177935 Gd\n0.530028 0.001429 0.322065 Gd\n0.969972 0.498571 0.822065 Gd\n0.077229 0.750000 0.489295 U\n0.422771 0.750000 0.989295 U\n0.922771 0.250000 0.510705 U\n0.577229 0.250000 0.010705 U\n0.828238 0.951529 0.593584 Se\n0.671762 0.548471 0.093584 Se\n0.171762 0.451529 0.406416 Se\n0.328238 0.048471 0.906416 Se\n0.171762 0.048471 0.406416 Se\n0.328238 0.451529 0.906416 Se\n0.828238 0.548471 0.593584 Se\n0.671762 0.951529 0.093584 Se\n0.828961 0.750000 0.312594 Se\n0.671039 0.750000 0.812594 Se\n0.171039 0.250000 0.687406 Se\n0.328961 0.250000 0.187406 Se\n0.462705 0.750000 0.500227 Se\n0.037295 0.750000 0.000227 Se\n0.537295 0.250000 0.499773 Se\n0.962705 0.250000 0.999773 Se\n0.194435 0.750000 0.719741 Se\n0.305565 0.750000 0.219741 Se\n0.805565 0.250000 0.280259 Se\n0.694435 0.250000 0.780259 Se\n","nsites":32,"nelements":3,"elements":["Gd","U","Se"],"chemical_system":"Gd-Se-U","density":8.22120226790592,"density_atomic":0.04180954409244833,"volume":765.3754829098905,"volume_molar":14.403746538551047,"formula_full":"Gd8 U4 Se20","formula_reduced":"Gd2USe5","formula_anonymous":"AB2C5","energy":-287.960024,"energy_per_atom":-8.99875075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-278.520024,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":48.0000002,"is_theoretical":false,"updated_at":"2021-11-28T01:35:27.382000Z","spacegroup":62},{"id":"mp-3344","created_at":"2022-09-04T14:41:58.195885Z","structure_string":"Ce8 Al8 Rh8\n1.0\n4.210016 0.000000 0.000000\n0.000000 7.124038 0.000000\n0.000000 0.000000 15.873667\nCe Al Rh\n8 8 8\ndirect\n0.250000 0.153239 0.558986 Ce\n0.750000 0.846761 0.441014 Ce\n0.250000 0.653239 0.941014 Ce\n0.750000 0.346761 0.058986 Ce\n0.250000 0.027243 0.779542 Ce\n0.750000 0.972757 0.220458 Ce\n0.250000 0.527243 0.720458 Ce\n0.750000 0.472757 0.279542 Ce\n0.250000 0.144409 0.350045 Al\n0.750000 0.855591 0.649955 Al\n0.250000 0.644409 0.149955 Al\n0.750000 0.355591 0.850045 Al\n0.250000 0.005390 0.062050 Al\n0.750000 0.994610 0.937950 Al\n0.250000 0.505390 0.437950 Al\n0.750000 0.494610 0.562050 Al\n0.750000 0.279468 0.426780 Rh\n0.250000 0.720532 0.573220 Rh\n0.750000 0.779468 0.073220 Rh\n0.250000 0.220532 0.926780 Rh\n0.750000 0.735680 0.818078 Rh\n0.250000 0.264320 0.181922 Rh\n0.750000 0.235680 0.681922 Rh\n0.250000 0.764320 0.318078 Rh\n","nsites":24,"nelements":3,"elements":["Ce","Al","Rh"],"chemical_system":"Al-Ce-Rh","density":7.533911201638003,"density_atomic":0.05041084794512063,"volume":476.0880044336372,"volume_molar":11.946120736861948,"formula_full":"Ce8 Al8 Rh8","formula_reduced":"CeAlRh","formula_anonymous":"ABC","energy":-156.70140986,"energy_per_atom":-6.529225410833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-156.70140986,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.2920155,"is_theoretical":false,"updated_at":"2021-11-28T01:35:37.240000Z","spacegroup":62},{"id":"mp-35078","created_at":"2022-09-04T14:41:51.505712Z","structure_string":"Ba4 Mn4 O12\n1.0\n5.733111 0.000000 -0.000001\n2.866556 4.965019 -0.000002\n-0.000002 -0.000003 9.398368\nBa Mn O\n4 4 12\ndirect\n0.000000 0.999999 0.000006 Ba\n0.000000 0.000000 0.500004 Ba\n0.333334 0.333333 0.750003 Ba\n0.666666 0.666666 0.250004 Ba\n0.666665 0.666669 0.612365 Mn\n0.333338 0.333331 0.112364 Mn\n0.666666 0.666666 0.887617 Mn\n0.333335 0.333334 0.387606 Mn\n0.187871 0.624258 0.250001 O\n0.187871 0.187871 0.250002 O\n0.812130 0.375740 0.750000 O\n0.375739 0.812130 0.750000 O\n0.812130 0.812130 0.750000 O\n0.624258 0.187872 0.250002 O\n0.499997 0.499998 0.000005 O\n0.000003 0.499998 0.000005 O\n0.999998 0.500001 0.500004 O\n0.500000 0.999999 0.500004 O\n0.499999 0.000004 0.000005 O\n0.500000 0.500002 0.500004 O\n","nsites":20,"nelements":3,"elements":["Ba","Mn","O"],"chemical_system":"Ba-Mn-O","density":5.9653058557789285,"density_atomic":0.07475948215127017,"volume":267.52459252635686,"volume_molar":8.055353764776825,"formula_full":"Ba4 Mn4 O12","formula_reduced":"BaMnO3","formula_anonymous":"ABC3","energy":-152.9468274,"energy_per_atom":-7.6473413699999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.0308274,"band_gap":0.4982999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.9e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:25.742000Z","spacegroup":194},{"id":"mp-6922","created_at":"2022-09-04T14:41:58.815594Z","structure_string":"Si3 O6\n1.0\n2.553102 -4.422103 0.000000\n2.553102 4.422103 0.000000\n0.000000 0.000000 5.590482\nSi O\n3 6\ndirect\n0.000000 0.500000 0.666667 Si\n0.500000 0.500000 0.333333 Si\n0.500000 0.000000 0.000000 Si\n0.791719 0.583439 0.500000 O\n0.208281 0.791719 0.833333 O\n0.583439 0.791719 0.166667 O\n0.208281 0.416561 0.500000 O\n0.791719 0.208281 0.833333 O\n0.416561 0.208281 0.166667 O\n","nsites":9,"nelements":2,"elements":["Si","O"],"chemical_system":"O-Si","density":2.3711284918222453,"density_atomic":0.07129617658557068,"volume":126.2339781881301,"volume_molar":8.446653170485435,"formula_full":"Si3 O6","formula_reduced":"SiO2","formula_anonymous":"AB2","energy":-75.25417014,"energy_per_atom":-8.36157446,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.13217014,"band_gap":5.5311,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.378000Z","spacegroup":180},{"id":"mp-571170","created_at":"2022-09-04T14:41:59.406368Z","structure_string":"H64 Ru2 C16 N8 Cl14\n1.0\n8.849932 0.000000 0.000000\n0.000000 10.269514 0.000000\n0.000000 0.000000 12.931755\nH Ru C N Cl\n64 2 16 8 14\ndirect\n0.898881 0.029985 0.340895 H\n0.019582 0.760738 0.339931 H\n0.791991 0.116871 0.672757 H\n0.401150 0.152705 0.016533 H\n0.025241 0.863171 0.239617 H\n0.401150 0.847295 0.983467 H\n0.109869 0.413417 0.054615 H\n0.452607 0.662571 0.751978 H\n0.178362 0.982753 0.660847 H\n0.821638 0.517247 0.160847 H\n0.208009 0.383129 0.172757 H\n0.664130 0.301891 0.772175 H\n0.608953 0.426605 0.393495 H\n0.694248 0.730244 0.588353 H\n0.019582 0.239262 0.660069 H\n0.547648 0.676620 0.059475 H\n0.305752 0.769756 0.088353 H\n0.598850 0.652705 0.483467 H\n0.598850 0.347295 0.516533 H\n0.890131 0.913417 0.445385 H\n0.980418 0.739262 0.839931 H\n0.208009 0.616871 0.827243 H\n0.547393 0.837429 0.251978 H\n0.732245 0.639395 0.826502 H\n0.664130 0.698109 0.227825 H\n0.452352 0.176620 0.440525 H\n0.636111 0.177627 0.926366 H\n0.732245 0.360605 0.173498 H\n0.391047 0.073395 0.893495 H\n0.391047 0.926605 0.106505 H\n0.898881 0.970015 0.659105 H\n0.636111 0.822373 0.073634 H\n0.267755 0.139395 0.673498 H\n0.178362 0.017247 0.339153 H\n0.109869 0.586583 0.945385 H\n0.363889 0.677627 0.573634 H\n0.824693 0.401735 0.055942 H\n0.267755 0.860605 0.326502 H\n0.452607 0.337429 0.248022 H\n0.305752 0.230244 0.911647 H\n0.175307 0.098265 0.555942 H\n0.335870 0.801891 0.727825 H\n0.101119 0.529985 0.159105 H\n0.608953 0.573395 0.606505 H\n0.462625 0.679924 0.234776 H\n0.025241 0.136829 0.760383 H\n0.175307 0.901735 0.444058 H\n0.974759 0.363171 0.260383 H\n0.335870 0.198109 0.272175 H\n0.363889 0.322373 0.426366 H\n0.547648 0.323380 0.940525 H\n0.821638 0.482753 0.839153 H\n0.824693 0.598265 0.944058 H\n0.694248 0.269756 0.411647 H\n0.537375 0.820076 0.734776 H\n0.974759 0.636829 0.739617 H\n0.980418 0.260738 0.160069 H\n0.890131 0.086583 0.554615 H\n0.547393 0.162571 0.748022 H\n0.537375 0.179924 0.265224 H\n0.791991 0.883129 0.327243 H\n0.101119 0.470015 0.840895 H\n0.452352 0.823380 0.559475 H\n0.462625 0.320076 0.765224 H\n0.919561 0.000000 0.000000 Ru\n0.080439 0.500000 0.500000 Ru\n0.400851 0.167363 0.932800 C\n0.444804 0.244203 0.288948 C\n0.555196 0.744203 0.211052 C\n0.173000 0.085882 0.639931 C\n0.599149 0.332637 0.432800 C\n0.107309 0.426731 0.138485 C\n0.892691 0.073269 0.638485 C\n0.892691 0.926731 0.361515 C\n0.107309 0.573269 0.861515 C\n0.827000 0.414118 0.139931 C\n0.555196 0.255797 0.788948 C\n0.400851 0.832637 0.067200 C\n0.599149 0.667363 0.567200 C\n0.173000 0.914118 0.360069 C\n0.444804 0.755797 0.711052 C\n0.827000 0.585882 0.860069 C\n0.455948 0.267861 0.401995 N\n0.544052 0.767861 0.098005 N\n0.544052 0.232139 0.901995 N\n0.971263 0.640834 0.820178 N\n0.028737 0.140834 0.679822 N\n0.971263 0.359166 0.179822 N\n0.028737 0.859166 0.320178 N\n0.455948 0.732139 0.598005 N\n0.105804 0.924598 0.880129 Cl\n0.724949 0.074015 0.114295 Cl\n0.894196 0.575402 0.380129 Cl\n0.105804 0.075402 0.119871 Cl\n0.275051 0.574015 0.385705 Cl\n0.075187 0.290159 0.415689 Cl\n0.075187 0.709841 0.584311 Cl\n0.511614 0.000000 0.500000 Cl\n0.488386 0.500000 0.000000 Cl\n0.924813 0.790159 0.084311 Cl\n0.275051 0.425985 0.614295 Cl\n0.924813 0.209841 0.915689 Cl\n0.724949 0.925985 0.885705 Cl\n0.894196 0.424598 0.619871 Cl\n","nsites":104,"nelements":5,"elements":["H","Ru","C","N","Cl"],"chemical_system":"C-Cl-H-N-Ru","density":1.5078346142043628,"density_atomic":0.08848833963481954,"volume":1175.2960947080164,"volume_molar":6.805575497124966,"formula_full":"H64 Ru2 C16 N8 Cl14","formula_reduced":"H32RuC8N4Cl7","formula_anonymous":"AB4C7D8E32","energy":-522.99505376,"energy_per_atom":-5.028798593846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-511.51105376,"band_gap":0.1525999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0011296,"is_theoretical":false,"updated_at":"2021-11-28T01:35:32.846000Z","spacegroup":18},{"id":"mp-31011","created_at":"2022-09-04T14:41:59.475145Z","structure_string":"Y4 Si4 Rh2\n1.0\n2.111207 5.299098 0.000000\n-2.111207 5.299098 0.000000\n0.000000 4.836943 8.862922\nY Si Rh\n4 4 2\ndirect\n0.001959 0.001959 0.324355 Y\n0.184987 0.184987 0.891143 Y\n0.998041 0.998041 0.675645 Y\n0.815013 0.815013 0.108857 Y\n0.359197 0.359197 0.565443 Si\n0.488525 0.488525 0.879589 Si\n0.640803 0.640803 0.434557 Si\n0.511475 0.511475 0.120411 Si\n0.725892 0.725892 0.627111 Rh\n0.274108 0.274108 0.372889 Rh\n","nsites":10,"nelements":3,"elements":["Y","Si","Rh"],"chemical_system":"Rh-Si-Y","density":5.641897622466169,"density_atomic":0.05042667218344557,"volume":198.30775196946016,"volume_molar":11.942371961592563,"formula_full":"Y4 Si4 Rh2","formula_reduced":"Y2Si2Rh","formula_anonymous":"AB2C2","energy":-72.06235864,"energy_per_atom":-7.206235864,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.06235864,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008123,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.424000Z","spacegroup":12},{"id":"mp-30342","created_at":"2022-09-04T14:41:58.215207Z","structure_string":"Ho1 In1 Ag2\n1.0\n0.000000 3.495773 3.495773\n3.495773 0.000000 3.495773\n3.495773 3.495773 0.000000\nHo In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n","nsites":4,"nelements":3,"elements":["Ho","In","Ag"],"chemical_system":"Ag-Ho-In","density":9.629853865372022,"density_atomic":0.04681664895380937,"volume":85.43969056705689,"volume_molar":12.86324607714152,"formula_full":"Ho1 In1 Ag2","formula_reduced":"HoInAg2","formula_anonymous":"ABC2","energy":-14.45657983,"energy_per_atom":-3.6141449575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.45657983,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.864000Z","spacegroup":225},{"id":"mp-570850","created_at":"2022-09-04T14:41:58.220516Z","structure_string":"Li4 Ca8 In4 Ge8\n1.0\n4.458449 0.000000 0.000000\n0.000000 7.278257 0.000000\n0.000000 0.000000 16.960512\nLi Ca In Ge\n4 8 4 8\ndirect\n0.250000 0.986919 0.067613 Li\n0.750000 0.513081 0.567613 Li\n0.250000 0.486919 0.432387 Li\n0.750000 0.013081 0.932387 Li\n0.750000 0.157409 0.437672 Ca\n0.250000 0.991013 0.779210 Ca\n0.250000 0.342591 0.937672 Ca\n0.750000 0.657409 0.062328 Ca\n0.250000 0.842591 0.562328 Ca\n0.750000 0.008987 0.220790 Ca\n0.750000 0.508987 0.279210 Ca\n0.250000 0.491013 0.720790 Ca\n0.250000 0.340574 0.153088 In\n0.750000 0.159426 0.653088 In\n0.250000 0.840574 0.346912 In\n0.750000 0.659426 0.846912 In\n0.250000 0.224633 0.314601 Ge\n0.250000 0.273558 0.562846 Ge\n0.750000 0.726442 0.437154 Ge\n0.750000 0.275367 0.814601 Ge\n0.750000 0.775367 0.685399 Ge\n0.750000 0.226442 0.062846 Ge\n0.250000 0.773558 0.937154 Ge\n0.250000 0.724633 0.185399 Ge\n","nsites":24,"nelements":4,"elements":["Li","Ca","In","Ge"],"chemical_system":"Ca-Ge-In-Li","density":4.190177327733137,"density_atomic":0.04360749034811539,"volume":550.3641646976188,"volume_molar":13.80987695445368,"formula_full":"Li4 Ca8 In4 Ge8","formula_reduced":"LiCa2InGe2","formula_anonymous":"ABC2D2","energy":-85.16736465,"energy_per_atom":-3.54864019375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.16736465,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000697,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.951000Z","spacegroup":62},{"id":"mp-1102514","created_at":"2022-09-04T14:41:54.551465Z","structure_string":"Sc2 Se2 O6 F2\n1.0\n-0.000524 0.024211 4.115509\n6.345111 0.005243 -0.591310\n-0.326005 6.628969 -0.595890\nSc Se O F\n2 2 6 2\ndirect\n0.535155 0.628983 0.756234 Sc\n0.464845 0.371017 0.243766 Sc\n0.683476 0.857556 0.279184 Se\n0.316524 0.142444 0.720816 Se\n0.598613 0.969144 0.771651 O\n0.401387 0.030856 0.228349 O\n0.609786 0.670168 0.078619 O\n0.390214 0.329832 0.921381 O\n0.484045 0.676687 0.430954 O\n0.515955 0.323313 0.569046 O\n0.035394 0.649499 0.742248 F\n0.964606 0.350501 0.257752 F\n","nsites":12,"nelements":4,"elements":["Sc","Se","O","F"],"chemical_system":"F-O-Sc-Se","density":3.6605886260699623,"density_atomic":0.06928172295621128,"volume":173.2058541267004,"volume_molar":8.692250283391806,"formula_full":"Sc2 Se2 O6 F2","formula_reduced":"ScSeO3F","formula_anonymous":"ABCD3","energy":-85.69634625,"energy_per_atom":-7.1413621875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.65034625,"band_gap":3.7889,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002898,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.288000Z","spacegroup":2},{"id":"mp-31229","created_at":"2022-09-04T14:41:54.471309Z","structure_string":"Na16 B36 Se36\n1.0\n16.495814 0.000000 0.000000\n0.000000 11.144085 0.000000\n0.000000 5.506244 10.333368\nNa B Se\n16 36 36\ndirect\n0.577821 0.813410 0.204549 Na\n0.077821 0.186590 0.295451 Na\n0.422179 0.186590 0.795451 Na\n0.922179 0.813410 0.704549 Na\n0.340014 0.532601 0.433453 Na\n0.840014 0.467399 0.066547 Na\n0.659986 0.467399 0.566547 Na\n0.159986 0.532601 0.933453 Na\n0.757934 0.063270 0.236105 Na\n0.257934 0.936730 0.263895 Na\n0.242066 0.936730 0.763895 Na\n0.742066 0.063270 0.736105 Na\n0.376706 0.030711 0.459642 Na\n0.876706 0.969289 0.040358 Na\n0.623294 0.969289 0.540358 Na\n0.123294 0.030711 0.959642 Na\n0.510683 0.499462 0.855669 B\n0.010683 0.500538 0.644331 B\n0.489317 0.500538 0.144331 B\n0.989317 0.499462 0.355669 B\n0.864261 0.176892 0.488953 B\n0.364261 0.823108 0.011047 B\n0.135739 0.823108 0.511047 B\n0.635739 0.176892 0.988953 B\n0.565287 0.615860 0.892957 B\n0.065287 0.384140 0.607043 B\n0.434713 0.384140 0.107043 B\n0.934713 0.615860 0.392957 B\n0.724043 0.718166 0.940115 B\n0.224043 0.281834 0.559885 B\n0.275957 0.281834 0.059885 B\n0.775957 0.718166 0.440115 B\n0.583429 0.536750 0.061128 B\n0.083429 0.463250 0.438872 B\n0.416571 0.463250 0.938872 B\n0.916571 0.536750 0.561128 B\n0.501664 0.654353 0.995150 B\n0.001664 0.345647 0.504850 B\n0.498336 0.345647 0.004850 B\n0.998336 0.654353 0.495150 B\n0.541501 0.369802 0.130861 B\n0.041501 0.630198 0.369139 B\n0.458499 0.630198 0.869139 B\n0.958499 0.369802 0.630861 B\n0.588895 0.440071 0.975398 B\n0.088895 0.559929 0.524602 B\n0.411105 0.559929 0.024602 B\n0.911105 0.440071 0.475398 B\n0.553909 0.303737 0.411227 B\n0.053909 0.696263 0.088773 B\n0.446091 0.696263 0.588773 B\n0.946091 0.303737 0.911227 B\n0.577024 0.208758 0.594995 Se\n0.077024 0.791242 0.905005 Se\n0.422976 0.791242 0.405005 Se\n0.922976 0.208758 0.094995 Se\n0.695771 0.021001 0.005560 Se\n0.195771 0.978999 0.494440 Se\n0.304229 0.978999 0.994440 Se\n0.804229 0.021001 0.505560 Se\n0.506137 0.519950 0.674089 Se\n0.006137 0.480050 0.825911 Se\n0.493863 0.480050 0.325911 Se\n0.993863 0.519950 0.174089 Se\n0.669094 0.797286 0.416541 Se\n0.169094 0.202714 0.083459 Se\n0.330906 0.202714 0.583459 Se\n0.830906 0.797286 0.916541 Se\n0.688820 0.351001 0.951290 Se\n0.188820 0.648999 0.548710 Se\n0.311180 0.648999 0.048710 Se\n0.811180 0.351001 0.451290 Se\n0.685146 0.593987 0.117422 Se\n0.185146 0.406013 0.382578 Se\n0.314854 0.406013 0.882578 Se\n0.814854 0.593987 0.617422 Se\n0.588130 0.225812 0.297929 Se\n0.088130 0.774188 0.202071 Se\n0.411870 0.774188 0.702071 Se\n0.911870 0.225812 0.797929 Se\n0.657040 0.739566 0.791746 Se\n0.157040 0.260434 0.708254 Se\n0.342960 0.260434 0.208254 Se\n0.842960 0.739566 0.291746 Se\n0.516386 0.160614 0.017696 Se\n0.016386 0.839386 0.482304 Se\n0.483614 0.839386 0.982304 Se\n0.983614 0.160614 0.517696 Se\n","nsites":88,"nelements":3,"elements":["Na","B","Se"],"chemical_system":"B-Na-Se","density":3.146605877409789,"density_atomic":0.04632576599100642,"volume":1899.5908241880798,"volume_molar":12.999549238255714,"formula_full":"Na16 B36 Se36","formula_reduced":"Na4(BSe)9","formula_anonymous":"A4B9C9","energy":-447.83227192,"energy_per_atom":-5.089003089999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-430.84027192,"band_gap":2.2101,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001973,"is_theoretical":false,"updated_at":"2021-11-28T01:35:32.865000Z","spacegroup":14}]}