{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=79","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=77","results":[{"id":"mp-705895","created_at":"2022-09-04T14:39:48.591465Z","structure_string":"Ba2 Nb4 Fe4 P12 O48\n1.0\n8.647472 0.000000 0.000000\n0.000000 9.283175 0.000000\n0.000000 1.145598 12.637968\nBa Nb Fe P O\n2 4 4 12 48\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.499017 0.210458 0.852916 Nb\n0.999017 0.289542 0.147084 Nb\n0.500983 0.789542 0.147084 Nb\n0.000983 0.710458 0.852916 Nb\n0.501899 0.805275 0.650210 Fe\n0.001899 0.694725 0.349790 Fe\n0.498101 0.194725 0.349790 Fe\n0.998101 0.305275 0.650210 Fe\n0.355429 0.858299 0.393673 P\n0.282821 0.502699 0.746680 P\n0.144571 0.358299 0.393673 P\n0.861358 0.359443 0.889477 P\n0.361358 0.140557 0.110523 P\n0.782821 0.997301 0.253320 P\n0.217179 0.002699 0.746680 P\n0.638642 0.859443 0.889477 P\n0.138642 0.640557 0.110523 P\n0.855429 0.641701 0.606327 P\n0.717179 0.497301 0.253320 P\n0.644571 0.141701 0.606327 P\n0.312240 0.918551 0.671031 O\n0.182186 0.821614 0.389775 O\n0.432435 0.786894 0.494539 O\n0.439721 0.791537 0.298759 O\n0.390746 0.606143 0.681924 O\n0.131729 0.523717 0.384445 O\n0.187760 0.418551 0.671031 O\n0.381921 0.389410 0.817796 O\n0.124931 0.473883 0.117643 O\n0.817994 0.417344 0.175978 O\n0.317814 0.321614 0.389775 O\n0.067565 0.286894 0.494539 O\n0.060279 0.291537 0.298759 O\n0.686409 0.320255 0.888012 O\n0.926908 0.299634 0.998850 O\n0.946841 0.290405 0.802961 O\n0.446841 0.209595 0.197039 O\n0.426908 0.200366 0.001150 O\n0.186409 0.179745 0.111988 O\n0.881921 0.110590 0.182204 O\n0.368271 0.023717 0.384445 O\n0.109254 0.106143 0.681924 O\n0.317994 0.082656 0.824022 O\n0.624931 0.026117 0.882357 O\n0.375069 0.973883 0.117643 O\n0.682006 0.917344 0.175978 O\n0.890746 0.893857 0.318076 O\n0.631729 0.976283 0.615555 O\n0.118079 0.889410 0.817796 O\n0.813591 0.820255 0.888012 O\n0.573092 0.799634 0.998850 O\n0.553159 0.790405 0.802961 O\n0.053159 0.709595 0.197039 O\n0.073092 0.700366 0.001150 O\n0.313591 0.679745 0.111988 O\n0.939721 0.708463 0.701241 O\n0.932435 0.713106 0.505461 O\n0.682186 0.678386 0.610225 O\n0.182006 0.582656 0.824022 O\n0.875069 0.526117 0.882357 O\n0.618079 0.610590 0.182204 O\n0.812240 0.581449 0.328969 O\n0.868271 0.476283 0.615555 O\n0.609254 0.393857 0.318076 O\n0.560279 0.208463 0.701241 O\n0.567565 0.213106 0.505461 O\n0.817814 0.178386 0.610225 O\n0.687760 0.081449 0.328969 O\n","nsites":70,"nelements":5,"elements":["Ba","Nb","Fe","P","O"],"chemical_system":"Ba-Fe-Nb-O-P","density":3.2887764746806836,"density_atomic":0.06899777508492114,"volume":1014.5254671450687,"volume_molar":8.728021668217655,"formula_full":"Ba2 Nb4 Fe4 P12 O48","formula_reduced":"BaNb2Fe2(PO4)6","formula_anonymous":"AB2C2D6E24","energy":-573.75698577,"energy_per_atom":-8.196528368142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-531.75698577,"band_gap":2.4458,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9983439,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.350000Z","spacegroup":14},{"id":"mp-1235984","created_at":"2022-09-04T14:39:48.596361Z","structure_string":"Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n","nsites":23,"nelements":6,"elements":["Ba","Li","Al","P","H","O"],"chemical_system":"Al-Ba-H-Li-O-P","density":3.0091057225149656,"density_atomic":0.0812188694658333,"volume":283.18542416643106,"volume_molar":7.414706458741537,"formula_full":"Ba1 Li1 Al3 P2 H2 O14","formula_reduced":"BaLiAl3P2(HO7)2","formula_anonymous":"ABC2D2E3F14","energy":-161.3244928,"energy_per_atom":-7.014108382608696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-151.7064928,"band_gap":3.0738000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:40.645000Z","spacegroup":1},{"id":"mp-505622","created_at":"2022-09-04T14:39:48.598326Z","structure_string":"Mn4 N1\n1.0\n3.755362 0.000000 0.000000\n0.000000 3.755362 0.000000\n0.000000 0.000000 3.755362\nMn N\n4 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 N\n","nsites":5,"nelements":2,"elements":["Mn","N"],"chemical_system":"Mn-N","density":7.329288096097496,"density_atomic":0.09440925752327502,"volume":52.960907978408095,"volume_molar":6.378760852467612,"formula_full":"Mn4 N1","formula_reduced":"Mn4N","formula_anonymous":"AB4","energy":-46.21566495,"energy_per_atom":-9.24313299,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.85466495,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.342457,"is_theoretical":false,"updated_at":"2021-11-28T01:34:25.252000Z","spacegroup":221},{"id":"mp-772019","created_at":"2022-09-04T14:39:48.606755Z","structure_string":"Ba10 La4 Cl32\n1.0\n5.105347 -8.086390 0.000000\n5.105347 8.086390 0.000000\n0.000000 0.000000 19.332720\nBa La Cl\n10 4 32\ndirect\n0.000000 0.500000 0.133407 Ba\n0.000000 0.500000 0.633407 Ba\n0.500000 0.500000 0.223549 Ba\n0.500000 0.500000 0.776451 Ba\n0.000000 0.000000 0.276451 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.723549 Ba\n0.500000 0.000000 0.866593 Ba\n0.500000 0.000000 0.366593 Ba\n0.000000 0.500000 0.882083 La\n0.000000 0.500000 0.382083 La\n0.500000 0.000000 0.117917 La\n0.500000 0.000000 0.617917 La\n0.971606 0.301078 0.774294 Cl\n0.801078 0.471606 0.274294 Cl\n0.827644 0.518887 0.492583 Cl\n0.018887 0.327644 0.992583 Cl\n0.377724 0.274154 0.349486 Cl\n0.274154 0.377724 0.650514 Cl\n0.774154 0.877724 0.849486 Cl\n0.877724 0.774154 0.150514 Cl\n0.981113 0.672356 0.992583 Cl\n0.172356 0.481113 0.492583 Cl\n0.028394 0.698922 0.774294 Cl\n0.198922 0.528394 0.274294 Cl\n0.629142 0.325883 0.114963 Cl\n0.129142 0.825883 0.385037 Cl\n0.325883 0.629142 0.885037 Cl\n0.825883 0.129142 0.614963 Cl\n0.674117 0.370858 0.885037 Cl\n0.370858 0.674117 0.114963 Cl\n0.870858 0.174117 0.385037 Cl\n0.174117 0.870858 0.614963 Cl\n0.471606 0.801078 0.725706 Cl\n0.301078 0.971606 0.225706 Cl\n0.518887 0.827644 0.507417 Cl\n0.327644 0.018887 0.007417 Cl\n0.725846 0.622276 0.650514 Cl\n0.622276 0.725846 0.349486 Cl\n0.122276 0.225846 0.150514 Cl\n0.225846 0.122276 0.849486 Cl\n0.481113 0.172356 0.507417 Cl\n0.672356 0.981113 0.007417 Cl\n0.698922 0.028394 0.225706 Cl\n0.528394 0.198922 0.725706 Cl\n","nsites":46,"nelements":3,"elements":["Ba","La","Cl"],"chemical_system":"Ba-Cl-La","density":3.1867513750029794,"density_atomic":0.028817408727395022,"volume":1596.2573330290622,"volume_molar":20.897579018876545,"formula_full":"Ba10 La4 Cl32","formula_reduced":"Ba5La2Cl16","formula_anonymous":"A2B5C16","energy":-229.70206088,"energy_per_atom":-4.993523062608696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-210.05406088000004,"band_gap":4.0033,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0166305,"is_theoretical":true,"updated_at":"2021-11-28T01:34:40.687000Z","spacegroup":68},{"id":"mp-999274","created_at":"2022-09-04T14:39:48.627922Z","structure_string":"Rb1 Na1 H2\n1.0\n3.975275 0.000000 0.000000\n0.000000 3.975275 0.000000\n0.000000 0.000000 5.610411\nRb Na H\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n","nsites":4,"nelements":3,"elements":["Rb","Na","H"],"chemical_system":"H-Na-Rb","density":2.069083317808542,"density_atomic":0.04511603853966991,"volume":88.66026649221108,"volume_molar":13.348115115880164,"formula_full":"Rb1 Na1 H2","formula_reduced":"RbNaH2","formula_anonymous":"ABC2","energy":-9.69021011,"energy_per_atom":-2.4225525275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.33221011,"band_gap":2.3818,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.35e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:40.802000Z","spacegroup":123},{"id":"mp-891774","created_at":"2022-09-04T14:39:48.630666Z","structure_string":"Na2 Cr12 O22\n1.0\n2.912074 -5.043860 0.000000\n2.912074 5.043860 0.000000\n0.000000 0.000000 12.999732\nNa Cr O\n2 12 22\ndirect\n0.333333 0.666667 0.253843 Na\n0.666667 0.333333 0.753843 Na\n0.000109 0.500054 0.000430 Cr\n0.333333 0.666667 0.750309 Cr\n0.000000 0.000000 0.145816 Cr\n0.000000 0.000000 0.354943 Cr\n0.000000 0.000000 0.645816 Cr\n0.000000 0.000000 0.854943 Cr\n0.499946 0.999891 0.000430 Cr\n0.499946 0.500054 0.000430 Cr\n0.500054 0.499946 0.500430 Cr\n0.666667 0.333333 0.250309 Cr\n0.500054 0.000109 0.500430 Cr\n0.999891 0.499946 0.500430 Cr\n0.154311 0.845689 0.750302 O\n0.175505 0.824495 0.422377 O\n0.175802 0.824198 0.078539 O\n0.333333 0.666667 0.913101 O\n0.333333 0.666667 0.587716 O\n0.154311 0.308622 0.750302 O\n0.175505 0.351010 0.422377 O\n0.175802 0.351604 0.078539 O\n0.308622 0.154311 0.250302 O\n0.648396 0.824198 0.078539 O\n0.648990 0.824495 0.422377 O\n0.351010 0.175505 0.922377 O\n0.351604 0.175802 0.578539 O\n0.691378 0.845689 0.750302 O\n0.845689 0.691378 0.250302 O\n0.666667 0.333333 0.087716 O\n0.824198 0.648396 0.578539 O\n0.666667 0.333333 0.413101 O\n0.824495 0.648990 0.922377 O\n0.824198 0.175802 0.578539 O\n0.824495 0.175505 0.922377 O\n0.845689 0.154311 0.250302 O\n","nsites":36,"nelements":3,"elements":["Na","Cr","O"],"chemical_system":"Cr-Na-O","density":4.443610405241437,"density_atomic":0.09426981952386655,"volume":381.8825598884888,"volume_molar":6.388195915104471,"formula_full":"Na2 Cr12 O22","formula_reduced":"NaCr6O11","formula_anonymous":"AB6C11","energy":-293.93910548,"energy_per_atom":-8.164975152222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.83710548,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.2741052,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.543000Z","spacegroup":194},{"id":"mp-1347716","created_at":"2022-09-04T14:39:48.632118Z","structure_string":"Ca4 Ag8 O16\n1.0\n3.326091 0.000000 0.000000\n0.000000 9.615121 0.000000\n0.000000 0.000000 11.267075\nCa Ag O\n4 8 16\ndirect\n0.250000 0.241390 0.342286 Ca\n0.750000 0.758610 0.657714 Ca\n0.250000 0.741390 0.157714 Ca\n0.750000 0.258610 0.842286 Ca\n0.750000 0.416701 0.106212 Ag\n0.250000 0.083299 0.606212 Ag\n0.750000 0.916701 0.393788 Ag\n0.250000 0.583299 0.893788 Ag\n0.250000 0.562469 0.388288 Ag\n0.750000 0.437531 0.611712 Ag\n0.250000 0.062469 0.111712 Ag\n0.750000 0.937531 0.888288 Ag\n0.750000 0.894093 0.069768 O\n0.250000 0.105907 0.930232 O\n0.750000 0.394093 0.430232 O\n0.250000 0.605907 0.569768 O\n0.750000 0.020520 0.721917 O\n0.250000 0.979480 0.278083 O\n0.750000 0.520520 0.778083 O\n0.250000 0.479480 0.221917 O\n0.750000 0.616694 0.034140 O\n0.250000 0.383306 0.965860 O\n0.750000 0.116694 0.465860 O\n0.250000 0.883306 0.534140 O\n0.250000 0.781323 0.819659 O\n0.750000 0.218677 0.180341 O\n0.750000 0.718677 0.319659 O\n0.250000 0.281323 0.680341 O\n","nsites":28,"nelements":3,"elements":["Ca","Ag","O"],"chemical_system":"Ag-Ca-O","density":5.895271052583366,"density_atomic":0.07770661037264213,"volume":360.3297051013546,"volume_molar":7.749843586177311,"formula_full":"Ca4 Ag8 O16","formula_reduced":"Ca(AgO2)2","formula_anonymous":"AB2C4","energy":-142.37670516999998,"energy_per_atom":-5.084882327499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-131.38470517,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001347,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.955000Z","spacegroup":62},{"id":"mp-771216","created_at":"2022-09-04T14:39:48.608257Z","structure_string":"Sr12 As8 O32\n1.0\n10.296196 0.000000 0.000000\n0.000000 7.357200 0.000000\n0.000000 0.130875 12.675244\nSr As O\n12 8 32\ndirect\n0.796929 0.092553 0.573934 Sr\n0.703071 0.092553 0.073934 Sr\n0.155267 0.242187 0.644709 Sr\n0.344733 0.242187 0.144709 Sr\n0.538231 0.393829 0.637885 Sr\n0.961769 0.393829 0.137885 Sr\n0.038231 0.606171 0.862115 Sr\n0.461769 0.606171 0.362115 Sr\n0.655267 0.757813 0.855291 Sr\n0.844733 0.757813 0.355291 Sr\n0.296929 0.907447 0.926066 Sr\n0.203071 0.907447 0.426066 Sr\n0.948486 0.104660 0.858777 As\n0.551514 0.104660 0.358777 As\n0.385623 0.402571 0.868313 As\n0.114377 0.402571 0.368313 As\n0.885623 0.597429 0.631687 As\n0.614377 0.597429 0.131687 As\n0.448486 0.895340 0.641223 As\n0.051514 0.895340 0.141223 As\n0.797587 0.026802 0.895331 O\n0.702413 0.026802 0.395331 O\n0.570404 0.055627 0.624442 O\n0.929596 0.055627 0.124442 O\n0.948884 0.145652 0.724241 O\n0.551116 0.145652 0.224241 O\n0.383103 0.218865 0.954821 O\n0.116897 0.218865 0.454821 O\n0.985493 0.300252 0.926844 O\n0.335381 0.333971 0.745339 O\n0.514507 0.300252 0.426844 O\n0.164619 0.333971 0.245339 O\n0.779559 0.433110 0.587750 O\n0.720441 0.433110 0.087750 O\n0.543376 0.466083 0.846225 O\n0.956624 0.466083 0.346225 O\n0.043376 0.533917 0.653775 O\n0.456624 0.533917 0.153775 O\n0.279559 0.566890 0.912250 O\n0.220441 0.566890 0.412250 O\n0.835381 0.666029 0.754661 O\n0.485493 0.699748 0.573156 O\n0.664619 0.666029 0.254661 O\n0.014507 0.699748 0.073156 O\n0.883103 0.781135 0.545179 O\n0.616897 0.781135 0.045179 O\n0.448884 0.854348 0.775759 O\n0.051116 0.854348 0.275759 O\n0.070404 0.944373 0.875558 O\n0.429596 0.944373 0.375558 O\n0.297587 0.973198 0.604669 O\n0.202413 0.973198 0.104669 O\n","nsites":52,"nelements":3,"elements":["Sr","As","O"],"chemical_system":"As-O-Sr","density":3.7404037305790987,"density_atomic":0.054157380721542546,"volume":960.1646037382235,"volume_molar":11.1197046086177,"formula_full":"Sr12 As8 O32","formula_reduced":"Sr3(AsO4)2","formula_anonymous":"A2B3C8","energy":-353.05479267,"energy_per_atom":-6.789515243653846,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-331.07079267,"band_gap":3.3602000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016486,"is_theoretical":true,"updated_at":"2021-11-28T01:34:38.895000Z","spacegroup":14},{"id":"mp-760791","created_at":"2022-09-04T14:39:48.609534Z","structure_string":"Li8 Cu10 F34\n1.0\n6.453074 0.000000 0.000000\n-3.171655 8.952225 0.000000\n-0.979299 -3.141860 10.891426\nLi Cu F\n8 10 34\ndirect\n0.743636 0.764970 0.031889 Li\n0.685815 0.931463 0.356848 Li\n0.208952 0.417458 0.324667 Li\n0.077360 0.279667 0.551649 Li\n0.922640 0.720333 0.448351 Li\n0.791048 0.582542 0.675333 Li\n0.314185 0.068537 0.643152 Li\n0.256364 0.235030 0.968111 Li\n0.773260 0.958262 0.656164 Cu\n0.334883 0.685630 0.620664 Cu\n0.247526 0.549433 0.840075 Cu\n0.191175 0.714840 0.194266 Cu\n0.279204 0.873922 0.985311 Cu\n0.720796 0.126078 0.014689 Cu\n0.808825 0.285160 0.805734 Cu\n0.752474 0.450567 0.159925 Cu\n0.665117 0.314370 0.379336 Cu\n0.226740 0.041738 0.343836 Cu\n0.930728 0.000827 0.280344 F\n0.791708 0.869637 0.490164 F\n0.659752 0.744793 0.678349 F\n0.545725 0.594028 0.896392 F\n0.598768 0.917172 0.034228 F\n0.490828 0.754048 0.239261 F\n0.355342 0.603628 0.457146 F\n0.268090 0.484814 0.657150 F\n0.020587 0.167396 0.055026 F\n0.443492 0.902857 0.610255 F\n0.216277 0.660825 0.008458 F\n0.132147 0.338938 0.859341 F\n0.309818 0.750145 0.801191 F\n0.078163 0.504883 0.213703 F\n0.258630 0.928815 0.178071 F\n0.966969 0.334020 0.415586 F\n0.158081 0.836810 0.370787 F\n0.841919 0.163190 0.629213 F\n0.033031 0.665980 0.584414 F\n0.741370 0.071185 0.821929 F\n0.921837 0.495117 0.786297 F\n0.690182 0.249855 0.198809 F\n0.867853 0.661062 0.140659 F\n0.783723 0.339175 0.991542 F\n0.556508 0.097143 0.389745 F\n0.979413 0.832604 0.944974 F\n0.731910 0.515186 0.342850 F\n0.644658 0.396372 0.542854 F\n0.509172 0.245952 0.760739 F\n0.401232 0.082828 0.965772 F\n0.454275 0.405972 0.103608 F\n0.340248 0.255207 0.321651 F\n0.208292 0.130363 0.509836 F\n0.069272 0.999173 0.719656 F\n","nsites":52,"nelements":3,"elements":["Li","Cu","F"],"chemical_system":"Cu-F-Li","density":3.528390073319936,"density_atomic":0.08264583354809674,"volume":629.1908226654641,"volume_molar":7.286684036522352,"formula_full":"Li8 Cu10 F34","formula_reduced":"Li4Cu5F17","formula_anonymous":"A4B5C17","energy":-234.24397481,"energy_per_atom":-4.504691823269231,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.53597481,"band_gap":0.1002999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.169000Z","spacegroup":2},{"id":"mp-1208644","created_at":"2022-09-04T14:39:48.610270Z","structure_string":"Th2 Mn2 N12 O52\n1.0\n0.000000 -8.474501 0.000000\n-8.788906 0.000000 0.955087\n-0.107437 0.000000 -12.576579\nTh Mn N O\n2 2 12 52\ndirect\n0.000000 0.000000 0.500000 Th\n0.500000 0.000000 0.000000 Th\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.377105 0.792997 0.810815 N\n0.622895 0.207003 0.189185 N\n0.877105 0.207003 0.689185 N\n0.122895 0.792997 0.310815 N\n0.828010 0.959031 0.911158 N\n0.171990 0.040969 0.088842 N\n0.328010 0.040969 0.588842 N\n0.671990 0.959031 0.411158 N\n0.946180 0.712915 0.609223 N\n0.053820 0.287085 0.390777 N\n0.446180 0.287085 0.890777 N\n0.553820 0.712915 0.109223 N\n0.284800 0.853896 0.882896 O\n0.715200 0.146104 0.117104 O\n0.784800 0.146104 0.617104 O\n0.215200 0.853896 0.382896 O\n0.324555 0.701367 0.737622 O\n0.675445 0.298633 0.262378 O\n0.824555 0.298633 0.762378 O\n0.175445 0.701367 0.237622 O\n0.799363 0.519393 0.941286 O\n0.200637 0.480607 0.058714 O\n0.299363 0.480607 0.558714 O\n0.700637 0.519393 0.441286 O\n0.017039 0.708591 0.519895 O\n0.982961 0.291409 0.480105 O\n0.517039 0.291409 0.980105 O\n0.482961 0.708591 0.019895 O\n0.528703 0.665891 0.604912 O\n0.471297 0.334109 0.395088 O\n0.028703 0.334109 0.895088 O\n0.971297 0.665891 0.104912 O\n0.961671 0.946302 0.876611 O\n0.038329 0.053698 0.123389 O\n0.461671 0.053698 0.623389 O\n0.538329 0.946302 0.376611 O\n0.919897 0.589739 0.648798 O\n0.080103 0.410261 0.351202 O\n0.419897 0.410261 0.851202 O\n0.580103 0.589739 0.148798 O\n0.543116 0.421326 0.629973 O\n0.456884 0.578674 0.370027 O\n0.043116 0.578674 0.870027 O\n0.956884 0.421326 0.129973 O\n0.904713 0.840778 0.654780 O\n0.095287 0.159222 0.345220 O\n0.404713 0.159222 0.845220 O\n0.595287 0.840778 0.154780 O\n0.740398 0.601639 0.773461 O\n0.259602 0.398361 0.226539 O\n0.240398 0.398361 0.726539 O\n0.759602 0.601639 0.273461 O\n0.235051 0.930969 0.608093 O\n0.764949 0.069031 0.391907 O\n0.735051 0.069031 0.891907 O\n0.264949 0.930969 0.108093 O\n0.522259 0.830580 0.817935 O\n0.477741 0.169420 0.182065 O\n0.022259 0.169420 0.682065 O\n0.977741 0.830580 0.317935 O\n0.765514 0.863712 0.971048 O\n0.234486 0.136288 0.028952 O\n0.265514 0.136288 0.528952 O\n0.734486 0.863712 0.471048 O\n","nsites":68,"nelements":4,"elements":["Th","Mn","N","O"],"chemical_system":"Mn-N-O-Th","density":2.7876597057955403,"density_atomic":0.07252612193438905,"volume":937.5932172620008,"volume_molar":8.30340930878387,"formula_full":"Th2 Mn2 N12 O52","formula_reduced":"ThMn(N3O13)2","formula_anonymous":"ABC6D26","energy":-435.91933354,"energy_per_atom":-6.410578434411765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.85933354,"band_gap":0.1024,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.0008617,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.769000Z","spacegroup":14},{"id":"mp-1341750","created_at":"2022-09-04T14:39:48.645482Z","structure_string":"Ca2 Ni4 S10\n1.0\n3.927118 0.000000 0.000000\n0.000000 6.837949 0.000000\n0.000000 0.000000 13.114599\nCa Ni S\n2 4 10\ndirect\n0.500000 0.620611 0.000000 Ca\n0.000000 0.379389 0.500000 Ca\n0.000000 0.055066 0.851235 Ni\n0.500000 0.944934 0.648765 Ni\n0.500000 0.944934 0.351235 Ni\n0.000000 0.055066 0.148765 Ni\n0.500000 0.092807 0.500000 S\n0.000000 0.907193 0.000000 S\n0.500000 0.904484 0.814950 S\n0.000000 0.095516 0.685050 S\n0.500000 0.904484 0.185050 S\n0.000000 0.095516 0.314950 S\n0.000000 0.358587 0.079879 S\n0.500000 0.641413 0.420121 S\n0.500000 0.641413 0.579879 S\n0.000000 0.358587 0.920121 S\n","nsites":16,"nelements":3,"elements":["Ca","Ni","S"],"chemical_system":"Ca-Ni-S","density":2.996844595052537,"density_atomic":0.0454323455151509,"volume":352.1720003354059,"volume_molar":13.255183485941137,"formula_full":"Ca2 Ni4 S10","formula_reduced":"CaNi2S5","formula_anonymous":"AB2C5","energy":-83.09707594,"energy_per_atom":-5.19356724625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.06707594,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017234,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.865000Z","spacegroup":59},{"id":"mp-19660","created_at":"2022-09-04T14:39:45.903521Z","structure_string":"Sr16 V16 O56\n1.0\n7.190879 0.000000 0.000000\n0.000000 7.190879 0.000000\n0.000000 0.000000 26.068319\nSr V O\n16 16 56\ndirect\n0.216735 0.086570 0.392106 Sr\n0.086570 0.783265 0.142106 Sr\n0.836313 0.491493 0.402168 Sr\n0.314813 0.936856 0.003977 Sr\n0.724736 0.305800 0.000757 Sr\n0.913430 0.216735 0.642106 Sr\n0.936856 0.685187 0.753977 Sr\n0.163687 0.508507 0.902168 Sr\n0.491493 0.163687 0.152168 Sr\n0.063144 0.314813 0.253977 Sr\n0.275264 0.694200 0.500757 Sr\n0.305800 0.275264 0.750757 Sr\n0.508507 0.836313 0.652168 Sr\n0.685187 0.063144 0.503977 Sr\n0.783265 0.913430 0.892106 Sr\n0.694200 0.724736 0.250757 Sr\n0.433557 0.297790 0.616326 V\n0.826694 0.774091 0.016445 V\n0.173306 0.225909 0.516445 V\n0.231722 0.395094 0.029075 V\n0.297790 0.566443 0.366326 V\n0.225909 0.826694 0.266445 V\n0.695397 0.967528 0.377883 V\n0.768278 0.604906 0.529075 V\n0.967528 0.304603 0.127883 V\n0.774091 0.173306 0.766445 V\n0.032472 0.695397 0.627883 V\n0.304603 0.032472 0.877883 V\n0.702210 0.433557 0.866326 V\n0.566443 0.702210 0.116326 V\n0.604906 0.231722 0.279075 V\n0.395094 0.768278 0.779075 V\n0.695587 0.952962 0.990666 O\n0.795354 0.785575 0.346187 O\n0.047038 0.695587 0.240666 O\n0.311376 0.579948 0.994132 O\n0.249137 0.587681 0.796538 O\n0.399471 0.866078 0.098937 O\n0.133922 0.399471 0.348937 O\n0.378069 0.687521 0.307763 O\n0.886075 0.441001 0.176301 O\n0.275604 0.186451 0.655399 O\n0.204646 0.214425 0.846187 O\n0.587681 0.750863 0.546538 O\n0.113925 0.558999 0.676301 O\n0.525681 0.541475 0.896864 O\n0.116786 0.144065 0.156118 O\n0.533953 0.095380 0.335760 O\n0.636032 0.110521 0.715967 O\n0.907698 0.736106 0.490154 O\n0.558999 0.886075 0.426301 O\n0.363968 0.889479 0.215967 O\n0.441001 0.113925 0.926301 O\n0.688624 0.420052 0.494132 O\n0.474319 0.458525 0.396864 O\n0.621931 0.312479 0.807763 O\n0.984498 0.139119 0.548277 O\n0.736106 0.092302 0.240154 O\n0.855935 0.116786 0.406118 O\n0.866078 0.600529 0.848937 O\n0.785575 0.204646 0.096187 O\n0.214425 0.795354 0.596187 O\n0.092302 0.263894 0.990154 O\n0.541475 0.474319 0.646864 O\n0.304413 0.047038 0.490666 O\n0.186451 0.724396 0.405399 O\n0.883214 0.855935 0.656118 O\n0.144065 0.883214 0.906118 O\n0.889479 0.636032 0.965967 O\n0.724396 0.813549 0.155399 O\n0.139119 0.015502 0.298277 O\n0.312479 0.378069 0.557763 O\n0.600529 0.133922 0.598937 O\n0.750863 0.412319 0.296538 O\n0.458525 0.525681 0.146864 O\n0.420052 0.311376 0.244132 O\n0.412319 0.249137 0.046538 O\n0.813549 0.275604 0.905399 O\n0.904620 0.533953 0.585760 O\n0.579948 0.688624 0.744132 O\n0.110521 0.363968 0.465967 O\n0.015502 0.860881 0.048277 O\n0.860881 0.984498 0.798277 O\n0.466047 0.904620 0.835760 O\n0.687521 0.621931 0.057763 O\n0.952962 0.304413 0.740666 O\n0.095380 0.466047 0.085760 O\n0.263894 0.907698 0.740154 O\n","nsites":88,"nelements":3,"elements":["Sr","V","O"],"chemical_system":"O-Sr-V","density":3.834814047195015,"density_atomic":0.06528383873376416,"volume":1347.9599500708782,"volume_molar":9.22455063428341,"formula_full":"Sr16 V16 O56","formula_reduced":"Sr2V2O7","formula_anonymous":"A2B2C7","energy":-706.0556871300001,"energy_per_atom":-8.023360081022728,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-640.38368713,"band_gap":3.452,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0211174,"is_theoretical":false,"updated_at":"2021-11-28T01:34:45.236000Z","spacegroup":76}]}