{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=10159","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=10157","results":[{"id":"mp-764506","created_at":"2022-09-04T14:41:01.427651Z","structure_string":"Li3 Fe8 B8 O24\n1.0\n5.235736 0.000000 0.000000\n0.065674 9.107199 0.000000\n0.134601 0.072276 10.180887\nLi Fe B O\n3 8 8 24\ndirect\n0.148426 0.178956 0.663365 Li\n0.186978 0.169757 0.159674 Li\n0.330165 0.334691 0.398892 Li\n0.161658 0.830145 0.629224 Fe\n0.182969 0.505540 0.125612 Fe\n0.329934 0.992106 0.877995 Fe\n0.332761 0.669369 0.374343 Fe\n0.654305 0.349413 0.630433 Fe\n0.669678 0.996329 0.130149 Fe\n0.830411 0.153970 0.384599 Fe\n0.830232 0.498062 0.883008 Fe\n0.151572 0.498497 0.622506 B\n0.162824 0.836834 0.131524 B\n0.340964 0.998609 0.376923 B\n0.335397 0.665318 0.876061 B\n0.672125 0.004353 0.633652 B\n0.678507 0.322655 0.125453 B\n0.827558 0.496488 0.375213 B\n0.819811 0.166494 0.876234 B\n0.093225 0.499009 0.344722 O\n0.078172 0.141017 0.857316 O\n0.222113 0.797398 0.827364 O\n0.240089 0.871374 0.434533 O\n0.206449 0.127988 0.369846 O\n0.175204 0.557995 0.923747 O\n0.279840 0.367498 0.601991 O\n0.305672 0.959497 0.081490 O\n0.257527 0.630861 0.575504 O\n0.292563 0.717621 0.182506 O\n0.420521 0.326009 0.144003 O\n0.405960 0.004738 0.670741 O\n0.583375 0.992002 0.321809 O\n0.590516 0.651548 0.876544 O\n0.708510 0.297303 0.840808 O\n0.717476 0.364553 0.416225 O\n0.679941 0.619610 0.367746 O\n0.667527 0.053261 0.928570 O\n0.821098 0.438842 0.076792 O\n0.813359 0.879146 0.638972 O\n0.782137 0.135471 0.593936 O\n0.816853 0.192430 0.160408 O\n0.906743 0.845098 0.126220 O\n0.917717 0.502254 0.684745 O\n","nsites":43,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.2087062280261884,"density_atomic":0.08857685820681006,"volume":485.45411149719496,"volume_molar":6.798774399899633,"formula_full":"Li3 Fe8 B8 O24","formula_reduced":"Li3Fe8(BO3)8","formula_anonymous":"A3B8C8D24","energy":-342.15415964,"energy_per_atom":-7.95707348,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-307.61815964,"band_gap":1.1171999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":37.003515,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.357000Z","spacegroup":1},{"id":"mp-1187100","created_at":"2022-09-04T14:41:01.430520Z","structure_string":"Sr2 Mg1\n1.0\n-2.115764 2.115764 7.149149\n2.115764 -2.115764 7.149149\n2.115764 2.115764 -7.149149\nSr Mg\n2 1\ndirect\n0.357017 0.357017 0.000000 Sr\n0.642983 0.642983 0.000000 Sr\n0.000000 0.000000 0.000000 Mg\n","nsites":3,"nelements":2,"elements":["Sr","Mg"],"chemical_system":"Mg-Sr","density":2.588458229916122,"density_atomic":0.02343540527297937,"volume":128.01144102504384,"volume_molar":25.696763891441755,"formula_full":"Sr2 Mg1","formula_reduced":"Sr2Mg","formula_anonymous":"AB2","energy":-5.08435349,"energy_per_atom":-1.6947844966666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.08435349,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0091871,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.884000Z","spacegroup":139},{"id":"mp-29051","created_at":"2022-09-04T14:41:01.430181Z","structure_string":"W8 S72 Cl32\n1.0\n18.240225 0.000000 0.000000\n0.000000 18.240225 0.000000\n0.000000 0.000000 11.346876\nW S Cl\n8 72 32\ndirect\n0.141904 0.783714 0.087720 W\n0.216286 0.141904 0.912280 W\n0.783714 0.858096 0.912280 W\n0.858096 0.216286 0.087720 W\n0.641904 0.716286 0.412280 W\n0.358096 0.283714 0.412280 W\n0.283714 0.641904 0.587720 W\n0.716286 0.358096 0.587720 W\n0.208071 0.798714 0.237581 S\n0.201286 0.208071 0.762419 S\n0.798714 0.791929 0.762419 S\n0.791929 0.201286 0.237581 S\n0.708071 0.701286 0.262419 S\n0.291929 0.298714 0.262419 S\n0.298714 0.708071 0.737581 S\n0.701286 0.291929 0.737581 S\n0.018444 0.762219 0.837711 S\n0.237781 0.018444 0.162289 S\n0.762219 0.981556 0.162289 S\n0.981556 0.237781 0.837711 S\n0.518444 0.737781 0.662289 S\n0.481556 0.262219 0.662289 S\n0.262219 0.518444 0.337711 S\n0.737781 0.481556 0.337711 S\n0.037915 0.655948 0.782137 S\n0.344052 0.037915 0.217863 S\n0.655948 0.962085 0.217863 S\n0.962085 0.344052 0.782137 S\n0.537915 0.844052 0.717863 S\n0.462085 0.155948 0.717863 S\n0.155948 0.537915 0.282137 S\n0.844052 0.462085 0.282137 S\n0.945794 0.618177 0.696791 S\n0.381823 0.945794 0.303209 S\n0.618177 0.054206 0.303209 S\n0.054206 0.381823 0.696791 S\n0.445794 0.881823 0.803209 S\n0.554206 0.118177 0.803209 S\n0.118177 0.445794 0.196791 S\n0.881823 0.554206 0.196791 S\n0.958896 0.630867 0.517088 S\n0.369133 0.958896 0.482912 S\n0.630867 0.041104 0.482912 S\n0.041104 0.369133 0.517088 S\n0.458896 0.869133 0.982912 S\n0.541104 0.130867 0.982912 S\n0.130867 0.458896 0.017088 S\n0.869133 0.541104 0.017088 S\n0.907944 0.726243 0.464295 S\n0.273757 0.907944 0.535705 S\n0.726243 0.092056 0.535705 S\n0.092056 0.273757 0.464295 S\n0.407944 0.773757 0.035705 S\n0.592056 0.226243 0.035705 S\n0.226243 0.407944 0.964295 S\n0.773757 0.592056 0.964295 S\n0.984451 0.809204 0.453053 S\n0.190796 0.984451 0.546947 S\n0.809204 0.015549 0.546947 S\n0.015549 0.190796 0.453053 S\n0.484451 0.690796 0.046947 S\n0.515549 0.309204 0.046947 S\n0.309204 0.484451 0.953053 S\n0.690796 0.515549 0.953053 S\n0.981681 0.870375 0.606327 S\n0.129625 0.981681 0.393673 S\n0.870375 0.018319 0.393673 S\n0.018319 0.129625 0.606327 S\n0.481681 0.629625 0.893673 S\n0.518319 0.370375 0.893673 S\n0.370375 0.481681 0.106327 S\n0.629625 0.518319 0.106327 S\n0.063274 0.835273 0.718144 S\n0.164727 0.063274 0.281856 S\n0.835273 0.936726 0.281856 S\n0.936726 0.164727 0.718144 S\n0.563274 0.664727 0.781856 S\n0.436726 0.335273 0.781856 S\n0.335273 0.563274 0.218144 S\n0.664727 0.436726 0.218144 S\n0.061680 0.881117 0.097488 Cl\n0.118883 0.061680 0.902512 Cl\n0.881117 0.938320 0.902512 Cl\n0.938320 0.118883 0.097488 Cl\n0.561680 0.618883 0.402512 Cl\n0.438320 0.381117 0.402512 Cl\n0.381117 0.561680 0.597488 Cl\n0.618883 0.438320 0.597488 Cl\n0.047147 0.711284 0.156144 Cl\n0.288716 0.047147 0.843856 Cl\n0.711284 0.952853 0.843856 Cl\n0.952853 0.288716 0.156144 Cl\n0.547147 0.788716 0.343856 Cl\n0.452853 0.211284 0.343856 Cl\n0.211284 0.547147 0.656144 Cl\n0.788716 0.452853 0.656144 Cl\n0.188980 0.678954 0.002768 Cl\n0.321046 0.188980 0.997232 Cl\n0.678954 0.811020 0.997232 Cl\n0.811020 0.321046 0.002768 Cl\n0.688980 0.821046 0.497232 Cl\n0.311020 0.178954 0.497232 Cl\n0.178954 0.688980 0.502768 Cl\n0.821046 0.311020 0.502768 Cl\n0.203948 0.848737 0.944227 Cl\n0.151263 0.203948 0.055773 Cl\n0.848737 0.796052 0.055773 Cl\n0.796052 0.151263 0.944227 Cl\n0.703948 0.651263 0.555773 Cl\n0.296052 0.348737 0.555773 Cl\n0.348737 0.703948 0.444227 Cl\n0.651263 0.296052 0.444227 Cl\n","nsites":112,"nelements":3,"elements":["W","S","Cl"],"chemical_system":"Cl-S-W","density":2.161416023757217,"density_atomic":0.029667525982116177,"volume":3775.171548430243,"volume_molar":20.298762908744717,"formula_full":"W8 S72 Cl32","formula_reduced":"WS9Cl4","formula_anonymous":"AB4C9","energy":-555.16133079,"energy_per_atom":-4.956797596339285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-499.29733079,"band_gap":1.2564,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0434561,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.877000Z","spacegroup":114},{"id":"mp-581532","created_at":"2022-09-04T14:41:57.517654Z","structure_string":"Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n","nsites":128,"nelements":4,"elements":["Cs","Fe","P","O"],"chemical_system":"Cs-Fe-O-P","density":3.5570222565725937,"density_atomic":0.06248839609269191,"volume":2048.3803074435086,"volume_molar":9.637214485497566,"formula_full":"Cs12 Fe16 P20 O80","formula_reduced":"Cs3Fe4(PO4)5","formula_anonymous":"A3B4C5D20","energy":-961.96354841,"energy_per_atom":-7.515340221953125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-870.90754841,"band_gap":2.4953,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":80.0000079,"is_theoretical":false,"updated_at":"2021-11-28T01:35:39.563000Z","spacegroup":56},{"id":"mp-1045006","created_at":"2022-09-04T14:41:01.754515Z","structure_string":"Ba4 Ti4 Cu2 F28\n1.0\n2.690407 7.203300 0.000000\n-2.690407 7.203300 0.000000\n0.000000 0.317567 15.309852\nBa Ti Cu F\n4 4 2 28\ndirect\n0.105872 0.249217 0.876497 Ba\n0.249217 0.105872 0.376497 Ba\n0.894128 0.750783 0.123503 Ba\n0.750783 0.894128 0.623503 Ba\n0.100773 0.142492 0.628724 Ti\n0.899227 0.857508 0.371276 Ti\n0.142492 0.100773 0.128724 Ti\n0.857508 0.899227 0.871276 Ti\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.940985 0.059437 0.151391 F\n0.887239 0.397528 0.050687 F\n0.112761 0.602472 0.949313 F\n0.643027 0.864783 0.911630 F\n0.625626 0.498546 0.896689 F\n0.501454 0.374374 0.603311 F\n0.397528 0.887239 0.550687 F\n0.940563 0.059015 0.348609 F\n0.357143 0.990622 0.716575 F\n0.356973 0.135217 0.088370 F\n0.846323 0.405287 0.706223 F\n0.135217 0.356973 0.588370 F\n0.405287 0.846323 0.206223 F\n0.153677 0.594713 0.293777 F\n0.498546 0.625626 0.396689 F\n0.642857 0.009378 0.283425 F\n0.119241 0.709297 0.475771 F\n0.059015 0.940563 0.848609 F\n0.880759 0.290703 0.524229 F\n0.709297 0.119241 0.975771 F\n0.602472 0.112761 0.449313 F\n0.594713 0.153677 0.793777 F\n0.990622 0.357143 0.216575 F\n0.290703 0.880759 0.024229 F\n0.374374 0.501454 0.103311 F\n0.059437 0.940985 0.651391 F\n0.009378 0.642857 0.783425 F\n0.864783 0.643027 0.411630 F\n","nsites":38,"nelements":4,"elements":["Ba","Ti","Cu","F"],"chemical_system":"Ba-Cu-F-Ti","density":3.9171647480635214,"density_atomic":0.06403731611709153,"volume":593.404007290334,"volume_molar":9.404111735395942,"formula_full":"Ba4 Ti4 Cu2 F28","formula_reduced":"Ba2Ti2CuF14","formula_anonymous":"AB2C2D14","energy":-237.35004330000004,"energy_per_atom":-6.246053771052632,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.4140433,"band_gap":0.7757000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0038156,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.205000Z","spacegroup":15},{"id":"mp-768503","created_at":"2022-09-04T14:41:01.756831Z","structure_string":"Lu4 P12 O36\n1.0\n9.709853 0.000000 0.000000\n0.000000 6.981707 0.000000\n0.000000 0.334145 10.909197\nLu P O\n4 12 36\ndirect\n0.250000 0.810145 0.018986 Lu\n0.250000 0.673048 0.537336 Lu\n0.750000 0.326952 0.462664 Lu\n0.750000 0.189855 0.981014 Lu\n0.464033 0.825165 0.284162 P\n0.035967 0.825165 0.284162 P\n0.750000 0.814560 0.374922 P\n0.487817 0.765739 0.767843 P\n0.012183 0.765739 0.767843 P\n0.750000 0.677911 0.898122 P\n0.250000 0.322089 0.101878 P\n0.987817 0.234261 0.232157 P\n0.512183 0.234261 0.232157 P\n0.250000 0.185440 0.625078 P\n0.964033 0.174835 0.715838 P\n0.535967 0.174835 0.715838 P\n0.250000 0.987761 0.574583 O\n0.948416 0.948624 0.693839 O\n0.551584 0.948624 0.693839 O\n0.750000 0.876865 0.946467 O\n0.087433 0.826976 0.880323 O\n0.412567 0.826976 0.880323 O\n0.872805 0.794531 0.276685 O\n0.627195 0.794531 0.276685 O\n0.092406 0.779394 0.161005 O\n0.407594 0.779394 0.161005 O\n0.405710 0.726333 0.396404 O\n0.094290 0.726333 0.396404 O\n0.875909 0.649382 0.803826 O\n0.624091 0.649382 0.803826 O\n0.411093 0.648923 0.677391 O\n0.088907 0.648923 0.677391 O\n0.750000 0.643884 0.462296 O\n0.750000 0.507458 0.985044 O\n0.250000 0.492542 0.014956 O\n0.250000 0.356116 0.537704 O\n0.911093 0.351077 0.322609 O\n0.588907 0.351077 0.322609 O\n0.375909 0.350618 0.196174 O\n0.124091 0.350618 0.196174 O\n0.905710 0.273667 0.603596 O\n0.594290 0.273667 0.603596 O\n0.907594 0.220606 0.838995 O\n0.592406 0.220606 0.838995 O\n0.372805 0.205469 0.723315 O\n0.127195 0.205469 0.723315 O\n0.912567 0.173024 0.119677 O\n0.587433 0.173024 0.119677 O\n0.250000 0.123135 0.053533 O\n0.448416 0.051376 0.306161 O\n0.051584 0.051376 0.306161 O\n0.750000 0.012239 0.425417 O\n","nsites":52,"nelements":3,"elements":["Lu","P","O"],"chemical_system":"Lu-O-P","density":3.6992678456099526,"density_atomic":0.07031310640028592,"volume":739.5491774174915,"volume_molar":8.564748548750668,"formula_full":"Lu4 P12 O36","formula_reduced":"Lu(PO3)3","formula_anonymous":"AB3C9","energy":-418.90566773,"energy_per_atom":-8.055878225576922,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-394.17366773,"band_gap":5.741099999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.97e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.800000Z","spacegroup":11},{"id":"mp-757642","created_at":"2022-09-04T14:41:01.762664Z","structure_string":"Li12 Mn12 P12 O48\n1.0\n7.728622 0.000000 0.000000\n0.000000 8.493637 0.000000\n0.000000 8.329159 15.038593\nLi Mn P O\n12 12 12 48\ndirect\n0.769837 0.849799 0.593595 Li\n0.724155 0.180305 0.232325 Li\n0.776864 0.464539 0.922476 Li\n0.276864 0.535461 0.577524 Li\n0.224155 0.819695 0.267675 Li\n0.269837 0.150201 0.906405 Li\n0.730163 0.849799 0.093595 Li\n0.775845 0.180305 0.732325 Li\n0.723136 0.464539 0.422476 Li\n0.223136 0.535461 0.077524 Li\n0.275845 0.819695 0.767675 Li\n0.230163 0.150201 0.406405 Li\n0.474021 0.201639 0.066673 Mn\n0.524283 0.850141 0.408517 Mn\n0.431034 0.509912 0.752008 Mn\n0.931034 0.490088 0.747992 Mn\n0.024283 0.149859 0.091483 Mn\n0.974021 0.798361 0.433327 Mn\n0.025979 0.201639 0.566673 Mn\n0.975717 0.850141 0.908517 Mn\n0.068966 0.509912 0.252008 Mn\n0.568966 0.490088 0.247992 Mn\n0.475717 0.149859 0.591483 Mn\n0.525979 0.798361 0.933327 Mn\n0.178018 0.856241 0.590809 P\n0.320544 0.188703 0.231038 P\n0.177429 0.473863 0.924310 P\n0.677429 0.526137 0.575690 P\n0.820544 0.811297 0.268962 P\n0.678018 0.143759 0.909191 P\n0.321982 0.856241 0.090809 P\n0.179456 0.188703 0.731038 P\n0.322571 0.473863 0.424310 P\n0.822571 0.526137 0.075690 P\n0.679456 0.811297 0.768962 P\n0.821982 0.143759 0.409191 P\n0.995786 0.085266 0.385377 O\n0.859950 0.321758 0.124659 O\n0.713052 0.970149 0.465074 O\n0.776235 0.634333 0.790505 O\n0.293559 0.419069 0.007993 O\n0.494943 0.248018 0.178440 O\n0.358164 0.075945 0.331930 O\n0.271951 0.729218 0.679626 O\n0.006796 0.363776 0.954992 O\n0.143424 0.752937 0.538490 O\n0.268960 0.416865 0.860734 O\n0.216286 0.080307 0.195669 O\n0.768960 0.583135 0.639266 O\n0.716286 0.919693 0.304331 O\n0.643424 0.247063 0.961510 O\n0.506796 0.636224 0.545008 O\n0.771951 0.270782 0.820374 O\n0.858164 0.924055 0.168070 O\n0.994943 0.751982 0.321560 O\n0.276235 0.365667 0.709495 O\n0.793559 0.580931 0.492007 O\n0.213052 0.029851 0.034926 O\n0.359950 0.678242 0.375341 O\n0.495786 0.914734 0.114623 O\n0.504214 0.085266 0.885377 O\n0.640050 0.321758 0.624659 O\n0.786948 0.970149 0.965074 O\n0.206441 0.419069 0.507993 O\n0.723765 0.634333 0.290505 O\n0.005057 0.248018 0.678440 O\n0.141836 0.075945 0.831930 O\n0.228049 0.729218 0.179626 O\n0.493204 0.363776 0.454992 O\n0.356576 0.752937 0.038490 O\n0.283714 0.080307 0.695669 O\n0.231040 0.416865 0.360734 O\n0.783714 0.919693 0.804331 O\n0.731040 0.583135 0.139266 O\n0.856576 0.247063 0.461510 O\n0.993204 0.636224 0.045008 O\n0.728049 0.270782 0.320374 O\n0.641836 0.924055 0.668070 O\n0.505057 0.751982 0.821560 O\n0.706441 0.580931 0.992007 O\n0.223765 0.365667 0.209495 O\n0.286948 0.029851 0.534926 O\n0.140050 0.678242 0.875341 O\n0.004214 0.914734 0.614623 O\n","nsites":84,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":3.16601541089025,"density_atomic":0.08508956767647681,"volume":987.1950498018805,"volume_molar":7.077413747002541,"formula_full":"Li12 Mn12 P12 O48","formula_reduced":"LiMnPO4","formula_anonymous":"ABCD4","energy":-652.0761105299999,"energy_per_atom":-7.762810839642857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-599.08411053,"band_gap":2.9955,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":60.1704179,"is_theoretical":true,"updated_at":"2021-11-28T01:35:13.521000Z","spacegroup":14},{"id":"mp-1087550","created_at":"2022-09-04T14:41:01.769203Z","structure_string":"Ce12 Se24\n1.0\n11.608282 11.929446 0.000000\n-11.608282 11.929446 0.000000\n0.000000 2.712599 12.340876\nCe Se\n12 24\ndirect\n0.009345 0.785258 0.955949 Ce\n0.785258 0.009345 0.955949 Ce\n0.990655 0.214742 0.044051 Ce\n0.214742 0.990655 0.044051 Ce\n0.878467 0.654491 0.350036 Ce\n0.654491 0.878467 0.350036 Ce\n0.121533 0.345509 0.649964 Ce\n0.345509 0.121533 0.649964 Ce\n0.106691 0.667844 0.587655 Ce\n0.667844 0.106691 0.587655 Ce\n0.893309 0.332156 0.412345 Ce\n0.332156 0.893309 0.412345 Ce\n0.141261 0.858739 0.000000 Se\n0.858739 0.141261 0.000000 Se\n0.900604 0.900604 0.893921 Se\n0.099396 0.099396 0.106079 Se\n0.939388 0.686703 0.136072 Se\n0.686703 0.939388 0.136072 Se\n0.060612 0.313297 0.863928 Se\n0.313297 0.060612 0.863928 Se\n0.055501 0.696209 0.793406 Se\n0.696209 0.055501 0.793406 Se\n0.944499 0.303791 0.206594 Se\n0.303791 0.944499 0.206594 Se\n0.735038 0.735038 0.387345 Se\n0.264962 0.264962 0.612655 Se\n0.854465 0.491973 0.409699 Se\n0.491973 0.854465 0.409699 Se\n0.145535 0.508027 0.590301 Se\n0.508027 0.145535 0.590301 Se\n0.985350 0.705585 0.467361 Se\n0.705585 0.985350 0.467361 Se\n0.014650 0.294415 0.532639 Se\n0.294415 0.014650 0.532639 Se\n0.238689 0.761311 0.500000 Se\n0.761311 0.238689 0.500000 Se\n","nsites":36,"nelements":2,"elements":["Ce","Se"],"chemical_system":"Ce-Se","density":1.7375401939623716,"density_atomic":0.010532665477809866,"volume":3417.9382299613053,"volume_molar":57.17584758281175,"formula_full":"Ce12 Se24","formula_reduced":"CeSe2","formula_anonymous":"AB2","energy":-205.25108073,"energy_per_atom":-5.701418909166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.92308073,"band_gap":1.0122,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0220873,"is_theoretical":true,"updated_at":"2021-11-28T01:35:13.584000Z","spacegroup":12},{"id":"mp-1179777","created_at":"2022-09-04T14:41:01.769963Z","structure_string":"Sr12 Nb8 Co4 O36\n1.0\n5.677295 0.000000 0.000000\n0.000000 13.241607 2.349950\n0.000000 3.481838 15.566440\nSr Nb Co O\n12 8 4 36\ndirect\n0.982223 0.062151 0.269093 Sr\n0.480332 0.103119 0.561775 Sr\n0.002605 0.260423 0.405365 Sr\n0.482223 0.437849 0.230907 Sr\n0.017777 0.937849 0.730907 Sr\n0.502605 0.239577 0.094635 Sr\n0.019668 0.603119 0.061775 Sr\n0.519668 0.896881 0.438225 Sr\n0.497395 0.760423 0.905365 Sr\n0.980332 0.396881 0.938225 Sr\n0.997395 0.739577 0.594635 Sr\n0.517777 0.562151 0.769093 Sr\n0.526856 0.676565 0.329909 Nb\n0.026856 0.823435 0.170091 Nb\n0.973144 0.176565 0.829909 Nb\n0.007773 0.663284 0.835478 Nb\n0.507773 0.836716 0.664522 Nb\n0.992227 0.336716 0.164522 Nb\n0.473144 0.323435 0.670091 Nb\n0.492227 0.163284 0.335478 Nb\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.308949 0.925244 0.562249 O\n0.969736 0.557592 0.773546 O\n0.718855 0.262336 0.757709 O\n0.448751 0.277062 0.385232 O\n0.806389 0.238218 0.276288 O\n0.551249 0.722938 0.614768 O\n0.691051 0.074756 0.437751 O\n0.802934 0.903561 0.606627 O\n0.514461 0.292521 0.570453 O\n0.697066 0.403561 0.106627 O\n0.451871 0.473149 0.630096 O\n0.781145 0.762336 0.257709 O\n0.014461 0.207479 0.929547 O\n0.470224 0.602973 0.059099 O\n0.218855 0.237664 0.742291 O\n0.548129 0.526851 0.369904 O\n0.281145 0.737664 0.242291 O\n0.197066 0.096439 0.393373 O\n0.051249 0.777062 0.885232 O\n0.030264 0.442408 0.226454 O\n0.808949 0.574756 0.937751 O\n0.693611 0.738218 0.776288 O\n0.302934 0.596439 0.893373 O\n0.951871 0.026851 0.869904 O\n0.306389 0.261782 0.223712 O\n0.530264 0.057592 0.273546 O\n0.048129 0.973149 0.130096 O\n0.029776 0.102973 0.559099 O\n0.970224 0.897027 0.440901 O\n0.191051 0.425244 0.062249 O\n0.948751 0.222938 0.114768 O\n0.529776 0.397027 0.940901 O\n0.485539 0.707479 0.429547 O\n0.193611 0.761782 0.723712 O\n0.985539 0.792521 0.070453 O\n0.469736 0.942408 0.726454 O\n","nsites":60,"nelements":4,"elements":["Sr","Nb","Co","O"],"chemical_system":"Co-Nb-O-Sr","density":3.8513230038125017,"density_atomic":0.05339132019892152,"volume":1123.7781679954035,"volume_molar":11.279250517805412,"formula_full":"Sr12 Nb8 Co4 O36","formula_reduced":"Sr3Nb2CoO9","formula_anonymous":"AB2C3D9","energy":-473.7480307,"energy_per_atom":-7.895800511666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-442.4640307,"band_gap":0.4104000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:10.329000Z","spacegroup":14},{"id":"mp-1177079","created_at":"2022-09-04T14:41:01.755049Z","structure_string":"Li10 Ta24 O64\n1.0\n7.783482 0.000000 0.000000\n0.000000 8.982774 0.000000\n0.000000 0.000000 16.972881\nLi Ta O\n10 24 64\ndirect\n0.000000 0.467854 0.754939 Li\n0.500000 0.920933 0.840313 Li\n0.000000 0.682264 0.000000 Li\n0.500000 0.920933 0.159687 Li\n0.000000 0.467854 0.245061 Li\n0.500000 0.532146 0.254939 Li\n0.000000 0.079067 0.340313 Li\n0.500000 0.317736 0.500000 Li\n0.000000 0.079067 0.659687 Li\n0.500000 0.532146 0.745061 Li\n0.251381 0.189984 0.810026 Ta\n0.748619 0.189984 0.810026 Ta\n0.746494 0.607064 0.880437 Ta\n0.253506 0.607064 0.880437 Ta\n0.248017 0.315044 0.000000 Ta\n0.748057 0.949447 0.000000 Ta\n0.251943 0.949447 0.000000 Ta\n0.751983 0.315044 0.000000 Ta\n0.746494 0.607064 0.119563 Ta\n0.253506 0.607064 0.119563 Ta\n0.251381 0.189984 0.189974 Ta\n0.748619 0.189984 0.189974 Ta\n0.751381 0.810016 0.310026 Ta\n0.248619 0.810016 0.310026 Ta\n0.246494 0.392936 0.380437 Ta\n0.753506 0.392936 0.380437 Ta\n0.748017 0.684956 0.500000 Ta\n0.251983 0.684956 0.500000 Ta\n0.248057 0.050553 0.500000 Ta\n0.751943 0.050553 0.500000 Ta\n0.246494 0.392936 0.619563 Ta\n0.753506 0.392936 0.619563 Ta\n0.751381 0.810016 0.689974 Ta\n0.248619 0.810016 0.689974 Ta\n0.750000 0.000000 0.750000 O\n0.250000 0.000000 0.750000 O\n0.788980 0.652877 0.769432 O\n0.211020 0.652877 0.769432 O\n0.000000 0.207233 0.790101 O\n0.500000 0.157044 0.823206 O\n0.500000 0.586048 0.856708 O\n0.756735 0.382538 0.881804 O\n0.243265 0.382538 0.881804 O\n0.000000 0.614609 0.894276 O\n0.290279 0.813872 0.911358 O\n0.709721 0.813872 0.911358 O\n0.776782 0.124650 0.924208 O\n0.223218 0.124650 0.924208 O\n0.733186 0.551911 0.000000 O\n0.000000 0.329468 0.000000 O\n0.266814 0.551911 0.000000 O\n0.500000 0.984056 0.000000 O\n0.500000 0.303655 0.000000 O\n0.000000 0.901540 0.000000 O\n0.776782 0.124650 0.075792 O\n0.223218 0.124650 0.075792 O\n0.290279 0.813872 0.088642 O\n0.709721 0.813872 0.088642 O\n0.000000 0.614609 0.105724 O\n0.756735 0.382538 0.118196 O\n0.243265 0.382538 0.118196 O\n0.500000 0.586048 0.143292 O\n0.500000 0.157044 0.176794 O\n0.000000 0.207233 0.209899 O\n0.788980 0.652877 0.230568 O\n0.211020 0.652877 0.230568 O\n0.750000 0.000000 0.250000 O\n0.250000 0.000000 0.250000 O\n0.288980 0.347123 0.269432 O\n0.711020 0.347123 0.269432 O\n0.500000 0.792767 0.290101 O\n0.000000 0.842956 0.323206 O\n0.000000 0.413952 0.356708 O\n0.256735 0.617462 0.381804 O\n0.743265 0.617462 0.381804 O\n0.500000 0.385391 0.394276 O\n0.790279 0.186128 0.411358 O\n0.209721 0.186128 0.411358 O\n0.276782 0.875350 0.424208 O\n0.723218 0.875350 0.424208 O\n0.000000 0.696345 0.500000 O\n0.000000 0.015944 0.500000 O\n0.233186 0.448089 0.500000 O\n0.500000 0.670532 0.500000 O\n0.500000 0.098460 0.500000 O\n0.766814 0.448089 0.500000 O\n0.276782 0.875350 0.575792 O\n0.723218 0.875350 0.575792 O\n0.790279 0.186128 0.588642 O\n0.209721 0.186128 0.588642 O\n0.500000 0.385391 0.605724 O\n0.256735 0.617462 0.618196 O\n0.743265 0.617462 0.618196 O\n0.000000 0.413952 0.643292 O\n0.000000 0.842956 0.676794 O\n0.500000 0.792767 0.709899 O\n0.288980 0.347123 0.730568 O\n0.711020 0.347123 0.730568 O\n","nsites":98,"nelements":3,"elements":["Li","Ta","O"],"chemical_system":"Li-O-Ta","density":7.606733918326381,"density_atomic":0.08258213579175482,"volume":1186.6973293972924,"volume_molar":7.29230444606794,"formula_full":"Li10 Ta24 O64","formula_reduced":"Li5Ta12O32","formula_anonymous":"A5B12C32","energy":-933.55006581,"energy_per_atom":-9.526021079693876,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-889.58206581,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015962,"is_theoretical":true,"updated_at":"2021-11-28T01:35:10.290000Z","spacegroup":59},{"id":"mp-883909","created_at":"2022-09-04T14:41:01.759985Z","structure_string":"Mn5 O1 F11\n1.0\n5.263254 0.000000 0.000000\n-2.507011 -5.130122 0.000000\n0.221087 2.855615 -8.779116\nMn O F\n5 1 11\ndirect\n0.239333 0.609315 0.415702 Mn\n0.464216 0.565976 0.172158 Mn\n0.671005 0.621134 0.891433 Mn\n0.970071 0.665921 0.635709 Mn\n0.980838 0.985428 0.001517 Mn\n0.597123 0.760197 0.990000 O\n0.972713 0.135403 0.796893 F\n0.047406 0.731880 0.468073 F\n0.567391 0.522519 0.590830 F\n0.460544 0.082027 0.288589 F\n0.371759 0.753590 0.711409 F\n0.393298 0.120571 0.029618 F\n0.385293 0.494199 0.338017 F\n0.046111 0.541768 0.077516 F\n0.911124 0.787023 0.201361 F\n0.987045 0.153205 0.524496 F\n0.898411 0.471744 0.853688 F\n","nsites":17,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":3.500268450751777,"density_atomic":0.07171600873982185,"volume":237.04609749929355,"volume_molar":8.397205680878999,"formula_full":"Mn5 O1 F11","formula_reduced":"Mn5OF11","formula_anonymous":"AB5C11","energy":-71.51195308,"energy_per_atom":-4.206585475294117,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.40295308,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9612607,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.384000Z","spacegroup":1},{"id":"mp-1239246","created_at":"2022-09-04T14:41:01.793066Z","structure_string":"Hf4 Cr4 Ag4 S16\n1.0\n12.096881 0.000000 -0.098798\n0.000000 3.609411 0.000000\n-0.101804 0.000000 12.381540\nHf Cr Ag S\n4 4 4 16\ndirect\n0.893430 0.750000 0.913075 Hf\n0.163906 0.250000 0.692612 Hf\n0.844545 0.750000 0.294078 Hf\n0.346905 0.750000 0.210392 Hf\n0.107447 0.250000 0.077318 Cr\n0.400960 0.750000 0.577709 Cr\n0.606593 0.250000 0.431174 Cr\n0.650451 0.250000 0.798786 Cr\n0.136095 0.750000 0.416188 Ag\n0.856616 0.250000 0.588164 Ag\n0.381478 0.250000 0.911109 Ag\n0.625667 0.750000 0.084359 Ag\n0.038086 0.750000 0.624179 S\n0.955795 0.250000 0.383790 S\n0.451842 0.250000 0.118837 S\n0.550074 0.750000 0.879539 S\n0.042346 0.250000 0.881641 S\n0.969196 0.750000 0.118018 S\n0.471496 0.750000 0.390603 S\n0.531377 0.250000 0.617994 S\n0.201302 0.250000 0.253216 S\n0.778502 0.750000 0.743194 S\n0.300937 0.750000 0.751990 S\n0.700377 0.250000 0.247926 S\n0.227563 0.750000 0.033918 S\n0.761566 0.250000 0.966104 S\n0.275756 0.250000 0.524683 S\n0.729691 0.750000 0.469403 S\n","nsites":28,"nelements":4,"elements":["Hf","Cr","Ag","S"],"chemical_system":"Ag-Cr-Hf-S","density":5.733395313553996,"density_atomic":0.051796782773298806,"volume":540.5741148547545,"volume_molar":11.626476467384782,"formula_full":"Hf4 Cr4 Ag4 S16","formula_reduced":"HfCrAgS4","formula_anonymous":"ABCD4","energy":-187.1127771,"energy_per_atom":-6.682599182142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.0647771,"band_gap":0.6166999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9963373,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.471000Z","spacegroup":6}]}