{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10129","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10127","results":[{"id":"mp-556721","created_at":"2022-09-04T14:41:02.434080Z","structure_string":"Ba10 Re6 Br2 O30\n1.0\n5.589299 -9.680950 0.000000\n5.589299 9.680950 0.000000\n0.000000 0.000000 7.955335\nBa Re Br O\n10 6 2 30\ndirect\n0.000000 0.268273 0.742954 Ba\n0.333333 0.666667 0.003412 Ba\n0.268273 0.268273 0.242954 Ba\n0.731727 0.731727 0.742954 Ba\n0.666667 0.333333 0.003412 Ba\n0.731727 0.000000 0.242954 Ba\n0.666667 0.333333 0.503412 Ba\n0.333333 0.666667 0.503412 Ba\n0.268273 0.000000 0.742954 Ba\n0.000000 0.731727 0.242954 Ba\n0.607790 0.607790 0.298801 Re\n0.607790 0.000000 0.798801 Re\n0.392210 0.000000 0.298801 Re\n0.000000 0.392210 0.298801 Re\n0.000000 0.607790 0.798801 Re\n0.392210 0.392210 0.798801 Re\n0.000000 0.000000 0.970652 Br\n0.000000 0.000000 0.470652 Br\n0.130312 0.552688 0.759729 O\n0.609734 0.868802 0.938741 O\n0.868802 0.259068 0.438741 O\n0.740932 0.609734 0.438741 O\n0.390266 0.259068 0.938741 O\n0.000000 0.299299 0.119914 O\n0.577623 0.447312 0.759729 O\n0.422377 0.869688 0.759729 O\n0.131198 0.740932 0.938741 O\n0.447312 0.869688 0.259729 O\n0.868802 0.609734 0.938741 O\n0.700701 0.000000 0.619914 O\n0.447312 0.577623 0.759729 O\n0.131198 0.390266 0.438741 O\n0.869688 0.422377 0.759729 O\n0.259068 0.868802 0.438741 O\n0.299299 0.000000 0.119914 O\n0.577623 0.130312 0.259729 O\n0.000000 0.700701 0.619914 O\n0.390266 0.131198 0.438741 O\n0.422377 0.552688 0.259729 O\n0.552688 0.422377 0.259729 O\n0.130312 0.577623 0.259729 O\n0.869688 0.447312 0.259729 O\n0.609734 0.740932 0.438741 O\n0.700701 0.700701 0.119914 O\n0.740932 0.131198 0.938741 O\n0.552688 0.130312 0.759729 O\n0.299299 0.299299 0.619914 O\n0.259068 0.390266 0.938741 O\n","nsites":48,"nelements":4,"elements":["Ba","Re","Br","O"],"chemical_system":"Ba-Br-O-Re","density":6.037700248972867,"density_atomic":0.055754182100359935,"volume":860.9219648061186,"volume_molar":10.801235948829609,"formula_full":"Ba10 Re6 Br2 O30","formula_reduced":"Ba5Re3BrO15","formula_anonymous":"AB3C5D15","energy":-378.70210047,"energy_per_atom":-7.889627093125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-357.02410047,"band_gap":2.54,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0125764,"is_theoretical":false,"updated_at":"2021-11-28T01:35:12.003000Z","spacegroup":185},{"id":"mp-859129","created_at":"2022-09-04T14:43:22.923871Z","structure_string":"Li5 Si2 Bi1 O8\n1.0\n3.931015 3.751267 0.000000\n-3.931015 3.751267 0.000000\n0.000000 0.106621 6.470957\nLi Si Bi O\n5 2 1 8\ndirect\n0.817747 0.833549 0.279714 Li\n0.325646 0.674354 0.500000 Li\n0.676282 0.323718 0.500000 Li\n0.710725 0.289275 0.000000 Li\n0.166451 0.182253 0.720286 Li\n0.820935 0.836791 0.735128 Si\n0.163209 0.179065 0.264872 Si\n0.318076 0.681924 0.000000 Bi\n0.681888 0.700247 0.543540 O\n0.738501 0.696682 0.964406 O\n0.866681 0.209475 0.253476 O\n0.192444 0.872182 0.281598 O\n0.790525 0.133319 0.746524 O\n0.127818 0.807556 0.718402 O\n0.299753 0.318112 0.456460 O\n0.303318 0.261499 0.035594 O\n","nsites":16,"nelements":4,"elements":["Li","Si","Bi","O"],"chemical_system":"Bi-Li-O-Si","density":3.7227259851514662,"density_atomic":0.08383759191734425,"volume":190.84517618032794,"volume_molar":7.1831032145308376,"formula_full":"Li5 Si2 Bi1 O8","formula_reduced":"Li5Si2BiO8","formula_anonymous":"AB2C5D8","energy":-105.0095462,"energy_per_atom":-6.5630966375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.5135462,"band_gap":2.54,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003058,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.507000Z","spacegroup":5},{"id":"mp-773039","created_at":"2022-09-04T14:39:32.622675Z","structure_string":"Li4 Ti12 Zn6 O32\n1.0\n8.462516 0.000000 0.000000\n0.000000 8.456113 0.000000\n0.000000 0.065525 8.461846\nLi Ti Zn O\n4 12 6 32\ndirect\n0.504428 0.746980 0.498011 Li\n0.375429 0.625654 0.874580 Li\n0.875429 0.374346 0.125420 Li\n0.004428 0.253020 0.501989 Li\n0.866199 0.131118 0.865633 Ti\n0.115487 0.123030 0.141044 Ti\n0.372843 0.111284 0.387613 Ti\n0.872843 0.888716 0.612387 Ti\n0.615487 0.876970 0.858956 Ti\n0.366199 0.868882 0.134367 Ti\n0.137916 0.634891 0.618169 Ti\n0.880736 0.624919 0.370968 Ti\n0.625106 0.619130 0.123629 Ti\n0.125106 0.380870 0.876371 Ti\n0.380736 0.375081 0.629032 Ti\n0.637916 0.365109 0.381831 Ti\n0.499041 0.247795 0.003845 Zn\n0.244924 0.001411 0.753790 Zn\n0.744924 0.998589 0.246210 Zn\n0.999041 0.752205 0.996155 Zn\n0.751253 0.505521 0.747990 Zn\n0.251253 0.494479 0.252010 Zn\n0.606151 0.146317 0.359921 O\n0.361778 0.142102 0.607400 O\n0.110023 0.140716 0.887599 O\n0.145541 0.137290 0.354103 O\n0.893699 0.121784 0.110980 O\n0.361145 0.110530 0.136285 O\n0.645053 0.108403 0.887306 O\n0.887049 0.105517 0.643216 O\n0.387049 0.894483 0.356784 O\n0.145053 0.891597 0.112694 O\n0.861145 0.889470 0.863715 O\n0.393699 0.878216 0.889020 O\n0.645541 0.862710 0.645897 O\n0.610023 0.859284 0.112401 O\n0.861778 0.857898 0.392600 O\n0.106151 0.853683 0.640079 O\n0.388352 0.641812 0.127021 O\n0.628668 0.640201 0.894911 O\n0.888763 0.637172 0.609198 O\n0.861876 0.628458 0.142248 O\n0.105440 0.611737 0.390841 O\n0.640690 0.609313 0.356823 O\n0.355603 0.609195 0.622988 O\n0.121824 0.605807 0.861715 O\n0.621824 0.394193 0.138285 O\n0.855603 0.390805 0.377012 O\n0.140690 0.390687 0.643177 O\n0.605440 0.388263 0.609159 O\n0.361876 0.371542 0.857752 O\n0.388763 0.362828 0.390802 O\n0.128668 0.359799 0.105089 O\n0.888352 0.358188 0.872979 O\n","nsites":54,"nelements":4,"elements":["Li","Ti","Zn","O"],"chemical_system":"Li-O-Ti-Zn","density":4.131544833054987,"density_atomic":0.08917813013976401,"volume":605.5296283446261,"volume_molar":6.75293454859597,"formula_full":"Li4 Ti12 Zn6 O32","formula_reduced":"Li2Ti6Zn3O16","formula_anonymous":"A2B3C6D16","energy":-431.37108187,"energy_per_atom":-7.988353367962963,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-409.38708187,"band_gap":2.5401,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001455,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.576000Z","spacegroup":4},{"id":"mp-39866","created_at":"2022-09-04T14:43:35.944464Z","structure_string":"Ba2 Sm8 Si6 Se2 O24\n1.0\n5.021583 -8.697637 0.000000\n5.021583 8.697637 0.000000\n0.000000 0.000000 6.976457\nBa Sm Si Se O\n2 8 6 2 24\ndirect\n0.333333 0.666667 0.503047 Ba\n0.666667 0.333333 0.003047 Ba\n0.015359 0.757790 0.246829 Sm\n0.333333 0.666667 0.997127 Sm\n0.242210 0.257569 0.246829 Sm\n0.742431 0.984641 0.246829 Sm\n0.257569 0.015359 0.746829 Sm\n0.757790 0.742431 0.746829 Sm\n0.666667 0.333333 0.497127 Sm\n0.984641 0.242210 0.746829 Sm\n0.027713 0.404492 0.251490 Si\n0.376779 0.972287 0.251490 Si\n0.404492 0.376779 0.751490 Si\n0.595508 0.623221 0.251490 Si\n0.623221 0.027713 0.751490 Si\n0.972287 0.595508 0.751490 Si\n0.000000 0.000000 0.999203 Se\n0.000000 0.000000 0.499203 Se\n0.256911 0.898534 0.435062 O\n0.264011 0.915327 0.060548 O\n0.156911 0.671100 0.779243 O\n0.117073 0.594799 0.227035 O\n0.084673 0.348683 0.060548 O\n0.101466 0.358377 0.435062 O\n0.477726 0.882927 0.227035 O\n0.514189 0.843089 0.779243 O\n0.328900 0.485811 0.779243 O\n0.405201 0.522274 0.227035 O\n0.348683 0.264011 0.560548 O\n0.358377 0.256911 0.935062 O\n0.651317 0.735989 0.060548 O\n0.641623 0.743089 0.435062 O\n0.594799 0.477726 0.727035 O\n0.671100 0.514189 0.279243 O\n0.485811 0.156911 0.279243 O\n0.522274 0.117073 0.727035 O\n0.915327 0.651317 0.560548 O\n0.898534 0.641623 0.935062 O\n0.882927 0.405201 0.727035 O\n0.843089 0.328900 0.279243 O\n0.743089 0.101466 0.935062 O\n0.735989 0.084673 0.560548 O\n","nsites":42,"nelements":5,"elements":["Ba","Sm","Si","Se","O"],"chemical_system":"Ba-O-Se-Si-Sm","density":5.961837927882828,"density_atomic":0.06891955257631388,"volume":609.406161676599,"volume_molar":8.737927822923325,"formula_full":"Ba2 Sm8 Si6 Se2 O24","formula_reduced":"BaSm4Si3SeO12","formula_anonymous":"ABC3D4E12","energy":-346.76810016,"energy_per_atom":-8.256383337142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-329.33610016,"band_gap":2.5404,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0049148,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.808000Z","spacegroup":173},{"id":"mp-777887","created_at":"2022-09-04T14:41:20.290087Z","structure_string":"Li9 V3 F15\n1.0\n2.478652 -4.293151 0.000000\n2.478652 4.293151 0.000000\n0.000000 0.000000 13.548108\nLi V F\n9 3 15\ndirect\n0.651077 0.022235 0.079292 Li\n0.708968 0.000000 0.833333 Li\n0.000000 0.708968 0.166667 Li\n0.977765 0.628842 0.412626 Li\n0.291032 0.291032 0.500000 Li\n0.371158 0.348923 0.745959 Li\n0.022235 0.651077 0.920708 Li\n0.348923 0.371158 0.254041 Li\n0.628842 0.977765 0.587374 Li\n0.000000 0.679084 0.666667 V\n0.679084 0.000000 0.333333 V\n0.320916 0.320916 0.000000 V\n0.966290 0.427643 0.270774 F\n0.855664 0.219293 0.469183 F\n0.636371 0.780707 0.197484 F\n0.773634 0.773634 0.000000 F\n0.000000 0.226366 0.666667 F\n0.572357 0.538648 0.604107 F\n0.144336 0.363629 0.864150 F\n0.780707 0.636371 0.802516 F\n0.219293 0.855664 0.530817 F\n0.363629 0.144336 0.135850 F\n0.226366 0.000000 0.333333 F\n0.427643 0.966290 0.729226 F\n0.033710 0.461352 0.062559 F\n0.461352 0.033710 0.937441 F\n0.538648 0.572357 0.395893 F\n","nsites":27,"nelements":3,"elements":["Li","V","F"],"chemical_system":"F-Li-V","density":2.8810632914008765,"density_atomic":0.09364042971941644,"volume":288.33699376329884,"volume_molar":6.431133195399362,"formula_full":"Li9 V3 F15","formula_reduced":"Li3VF5","formula_anonymous":"AB3C5","energy":-154.40191166,"energy_per_atom":-5.71858932074074,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.37191166,"band_gap":2.5404,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.0010708,"is_theoretical":true,"updated_at":"2021-11-28T01:35:16.865000Z","spacegroup":152},{"id":"mp-974267","created_at":"2022-09-04T14:46:39.750262Z","structure_string":"K2 H16 N6\n1.0\n3.455889 -4.889207 0.000000\n3.455889 4.889207 0.000000\n0.000000 0.000000 6.591601\nK H N\n2 16 6\ndirect\n0.063521 0.936479 0.750000 K\n0.936479 0.063521 0.250000 K\n0.481122 0.787962 0.523468 H\n0.505019 0.072377 0.552776 H\n0.419192 0.410827 0.621566 H\n0.592867 0.921967 0.733578 H\n0.078033 0.407133 0.766422 H\n0.589173 0.580808 0.878434 H\n0.927623 0.494981 0.947224 H\n0.212038 0.518878 0.976532 H\n0.518878 0.212038 0.023468 H\n0.494981 0.927623 0.052776 H\n0.580808 0.589173 0.121566 H\n0.407133 0.078033 0.233578 H\n0.921967 0.592867 0.266422 H\n0.410827 0.419192 0.378434 H\n0.072377 0.505019 0.447224 H\n0.787962 0.481122 0.476532 H\n0.321157 0.321157 0.500000 N\n0.588631 0.947658 0.580459 N\n0.052342 0.411369 0.919541 N\n0.678843 0.678843 0.000000 N\n0.411369 0.052342 0.080459 N\n0.947658 0.588631 0.419541 N\n","nsites":24,"nelements":3,"elements":["K","H","N"],"chemical_system":"H-K-N","density":1.3296483371931238,"density_atomic":0.10774375950610747,"volume":222.75071994902459,"volume_molar":5.589317458018193,"formula_full":"K2 H16 N6","formula_reduced":"KH8N3","formula_anonymous":"AB3C8","energy":-116.77395496999998,"energy_per_atom":-4.865581457083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.60795497,"band_gap":2.5404,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001738,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.744000Z","spacegroup":20},{"id":"mp-753510","created_at":"2022-09-04T14:42:13.603410Z","structure_string":"Sb6 O8 F2\n1.0\n5.367415 0.000000 0.000000\n0.000000 5.670270 0.000000\n0.000000 0.399017 9.461526\nSb O F\n6 8 2\ndirect\n0.706516 0.180165 0.190044 Sb\n0.293484 0.680165 0.190044 Sb\n0.175820 0.250000 0.500000 Sb\n0.824180 0.750000 0.500000 Sb\n0.706516 0.319835 0.809956 Sb\n0.293484 0.819835 0.809956 Sb\n0.543711 0.456528 0.274084 O\n0.456289 0.956528 0.274084 O\n0.909625 0.093591 0.379323 O\n0.090375 0.593591 0.379323 O\n0.909625 0.406409 0.620677 O\n0.090375 0.906409 0.620677 O\n0.543711 0.043472 0.725916 O\n0.456289 0.543472 0.725916 O\n0.424877 0.250000 0.000000 F\n0.575123 0.750000 0.000000 F\n","nsites":16,"nelements":3,"elements":["Sb","O","F"],"chemical_system":"F-O-Sb","density":5.170046896299855,"density_atomic":0.0555635366315827,"volume":287.9586320447696,"volume_molar":10.838296345191557,"formula_full":"Sb6 O8 F2","formula_reduced":"Sb3O4F","formula_anonymous":"AB3C4","energy":-98.55382104,"energy_per_atom":-6.159613815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.13382104,"band_gap":2.5406000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.67e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.494000Z","spacegroup":13},{"id":"mp-674322","created_at":"2022-09-04T14:40:15.178048Z","structure_string":"Co4 I8 O24\n1.0\n5.453934 0.000000 0.000000\n-0.003142 10.870494 0.000000\n-0.004295 -5.330280 9.518476\nCo I O\n4 8 24\ndirect\n0.570924 0.509425 0.505193 Co\n0.571381 0.005123 0.002059 Co\n0.071800 0.994044 0.493995 Co\n0.071853 0.490872 0.998386 Co\n0.962948 0.835413 0.683938 I\n0.963242 0.332156 0.186340 I\n0.463177 0.666865 0.315854 I\n0.995008 0.836680 0.150895 I\n0.463785 0.165688 0.814241 I\n0.493088 0.659931 0.846810 I\n0.991321 0.338738 0.654364 I\n0.493670 0.163807 0.346945 I\n0.779468 0.977085 0.823923 O\n0.785312 0.679100 0.655563 O\n0.362489 0.649008 0.467084 O\n0.862551 0.855806 0.534220 O\n0.787221 0.475457 0.327964 O\n0.781453 0.175959 0.156618 O\n0.285212 0.822602 0.342386 O\n0.282565 0.522441 0.176865 O\n0.359236 0.141348 0.960984 O\n0.859300 0.353674 0.037796 O\n0.849400 0.957426 0.320014 O\n0.867541 0.670496 0.128451 O\n0.282002 0.322006 0.845252 O\n0.284916 0.024818 0.671291 O\n0.282417 0.635413 0.966288 O\n0.780607 0.857764 0.030567 O\n0.845621 0.454652 0.825561 O\n0.859743 0.170507 0.623217 O\n0.362837 0.827082 0.873856 O\n0.345069 0.542627 0.676947 O\n0.277747 0.140385 0.464854 O\n0.779215 0.366216 0.537873 O\n0.364928 0.330966 0.373000 O\n0.349003 0.044221 0.176607 O\n","nsites":36,"nelements":3,"elements":["Co","I","O"],"chemical_system":"Co-I-O","density":4.810919553446209,"density_atomic":0.06379342547506897,"volume":564.3214756365311,"volume_molar":9.440064889372502,"formula_full":"Co4 I8 O24","formula_reduced":"Co(IO3)2","formula_anonymous":"AB2C6","energy":-186.38431331,"energy_per_atom":-5.17734203638889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-163.34431331000002,"band_gap":2.5407,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0345464,"is_theoretical":true,"updated_at":"2021-11-28T01:34:53.290000Z","spacegroup":1},{"id":"mp-757719","created_at":"2022-09-04T14:47:44.032209Z","structure_string":"Li4 Mn2 P4 O14\n1.0\n2.833878 7.208021 0.000000\n-2.833878 7.208021 0.000000\n0.000000 3.644191 7.131747\nLi Mn P O\n4 2 4 14\ndirect\n0.925882 0.620916 0.807391 Li\n0.379084 0.074118 0.692609 Li\n0.620916 0.925882 0.307391 Li\n0.074118 0.379084 0.192609 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.523716 0.247475 0.857511 P\n0.247475 0.523716 0.357511 P\n0.752525 0.476284 0.642489 P\n0.476284 0.752525 0.142489 P\n0.692979 0.061051 0.717993 O\n0.248252 0.364276 0.913502 O\n0.118037 0.652668 0.526872 O\n0.061051 0.692979 0.217993 O\n0.364276 0.248252 0.413502 O\n0.652668 0.118037 0.026872 O\n0.347332 0.881963 0.973128 O\n0.635724 0.751748 0.586498 O\n0.938949 0.307021 0.782007 O\n0.881963 0.347332 0.473128 O\n0.751748 0.635724 0.086498 O\n0.307021 0.938949 0.282007 O\n0.509493 0.490507 0.750000 O\n0.490507 0.509493 0.250000 O\n","nsites":24,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":2.767190973055243,"density_atomic":0.08237361488569013,"volume":291.35543017390705,"volume_molar":7.310764215406748,"formula_full":"Li4 Mn2 P4 O14","formula_reduced":"Li2MnP2O7","formula_anonymous":"AB2C2D7","energy":-179.43875081000002,"energy_per_atom":-7.476614617083334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.48475081,"band_gap":2.5407,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9991937,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.532000Z","spacegroup":15},{"id":"mp-1212958","created_at":"2022-09-04T14:41:34.783909Z","structure_string":"Dy2 Ta10 Ag4 O30\n1.0\n12.594700 0.000000 0.000000\n0.000000 12.594700 0.000000\n0.000000 0.000000 3.916698\nDy Ta Ag O\n2 10 4 30\ndirect\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.211050 0.078566 0.000000 Ta\n0.788950 0.921434 0.000000 Ta\n0.078566 0.788950 0.000000 Ta\n0.711050 0.421434 0.000000 Ta\n0.921434 0.211050 0.000000 Ta\n0.288950 0.578566 0.000000 Ta\n0.578566 0.711050 0.000000 Ta\n0.421434 0.288950 0.000000 Ta\n0.671822 0.171822 0.500000 Ag\n0.328178 0.828178 0.500000 Ag\n0.171822 0.328178 0.500000 Ag\n0.828178 0.671822 0.500000 Ag\n0.189181 0.079733 0.500000 O\n0.810819 0.920267 0.500000 O\n0.079733 0.810819 0.500000 O\n0.689181 0.420267 0.500000 O\n0.920267 0.189181 0.500000 O\n0.310819 0.579733 0.500000 O\n0.579733 0.689181 0.500000 O\n0.420267 0.310819 0.500000 O\n0.224373 0.724373 0.000000 O\n0.775627 0.275627 0.000000 O\n0.724373 0.775627 0.000000 O\n0.275627 0.224373 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.056778 0.130063 0.000000 O\n0.943222 0.869937 0.000000 O\n0.130063 0.943222 0.000000 O\n0.556778 0.369937 0.000000 O\n0.869937 0.056778 0.000000 O\n0.443222 0.630063 0.000000 O\n0.630063 0.556778 0.000000 O\n0.369937 0.443222 0.000000 O\n0.341040 0.999099 0.000000 O\n0.658960 0.000901 0.000000 O\n0.999099 0.658960 0.000000 O\n0.841040 0.500901 0.000000 O\n0.000901 0.341040 0.000000 O\n0.158960 0.499099 0.000000 O\n0.499099 0.841040 0.000000 O\n0.500901 0.158960 0.000000 O\n","nsites":46,"nelements":4,"elements":["Dy","Ta","Ag","O"],"chemical_system":"Ag-Dy-O-Ta","density":8.140925649664887,"density_atomic":0.0740392636599911,"volume":621.2919703151669,"volume_molar":8.133712387599296,"formula_full":"Dy2 Ta10 Ag4 O30","formula_reduced":"DyTa5Ag2O15","formula_anonymous":"AB2C5D15","energy":-425.6061021,"energy_per_atom":-9.252306567391305,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-404.9961020999999,"band_gap":2.5407,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0062025,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.164000Z","spacegroup":127},{"id":"mp-504385","created_at":"2022-09-04T14:45:15.717409Z","structure_string":"Li12 Fe8 P12 O48\n1.0\n8.799042 0.000000 0.000000\n0.000000 8.471914 0.000000\n0.000000 0.529736 12.294767\nLi Fe P O\n12 8 12 48\ndirect\n0.191668 0.709079 0.952911 Li\n0.808332 0.290921 0.047089 Li\n0.402740 0.500000 0.250000 Li\n0.097324 0.000000 0.250000 Li\n0.808332 0.709079 0.452911 Li\n0.597260 0.500000 0.750000 Li\n0.191668 0.290921 0.547089 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.902676 0.000000 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.994953 0.287058 0.357211 Fe\n0.005047 0.712942 0.642789 Fe\n0.994953 0.712942 0.142789 Fe\n0.005047 0.287058 0.857211 Fe\n0.499629 0.789787 0.355079 Fe\n0.500371 0.210213 0.644921 Fe\n0.499629 0.210213 0.144921 Fe\n0.500371 0.789787 0.855079 Fe\n0.293614 0.500000 0.750000 P\n0.706386 0.500000 0.250000 P\n0.147612 0.649411 0.397569 P\n0.798046 0.000000 0.250000 P\n0.643403 0.156407 0.894893 P\n0.643403 0.843593 0.605107 P\n0.147612 0.350589 0.102431 P\n0.852388 0.350589 0.602431 P\n0.201954 0.000000 0.750000 P\n0.356597 0.156407 0.394893 P\n0.852388 0.649411 0.897569 P\n0.356597 0.843593 0.105107 P\n0.060901 0.249765 0.019005 O\n0.894922 0.472342 0.911210 O\n0.902349 0.277036 0.713913 O\n0.399868 0.570199 0.837439 O\n0.703166 0.870643 0.308884 O\n0.820110 0.140123 0.909089 O\n0.589720 0.744764 0.508260 O\n0.907943 0.065535 0.337754 O\n0.060901 0.750235 0.480995 O\n0.419725 0.010865 0.106315 O\n0.410280 0.744764 0.008260 O\n0.179890 0.859877 0.090911 O\n0.820110 0.859877 0.590911 O\n0.806258 0.379763 0.312280 O\n0.703166 0.129357 0.191116 O\n0.597053 0.749371 0.710186 O\n0.399868 0.429801 0.662561 O\n0.597053 0.250629 0.789814 O\n0.419725 0.989135 0.393685 O\n0.322887 0.348369 0.088098 O\n0.097651 0.277036 0.213913 O\n0.580275 0.010865 0.606315 O\n0.600132 0.570199 0.337439 O\n0.296834 0.129357 0.691116 O\n0.193742 0.379763 0.812280 O\n0.105078 0.527658 0.088790 O\n0.589720 0.255236 0.991740 O\n0.939099 0.750235 0.980995 O\n0.097651 0.722964 0.286087 O\n0.410280 0.255236 0.491740 O\n0.092057 0.065535 0.837754 O\n0.179890 0.140123 0.409089 O\n0.677113 0.348369 0.588098 O\n0.402947 0.749371 0.210186 O\n0.402947 0.250629 0.289814 O\n0.092057 0.934465 0.662246 O\n0.580275 0.989135 0.893685 O\n0.600132 0.429801 0.162561 O\n0.322887 0.651631 0.411902 O\n0.902349 0.722964 0.786087 O\n0.806258 0.620237 0.187720 O\n0.105078 0.472342 0.411210 O\n0.939099 0.249765 0.519005 O\n0.193742 0.620237 0.687720 O\n0.296834 0.870643 0.808884 O\n0.677113 0.651631 0.911902 O\n0.894922 0.527658 0.588790 O\n0.907943 0.934465 0.162246 O\n","nsites":80,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":3.025188793580241,"density_atomic":0.08728764068180561,"volume":916.5100508516247,"volume_molar":6.899190667729052,"formula_full":"Li12 Fe8 P12 O48","formula_reduced":"Li3Fe2(PO4)3","formula_anonymous":"A2B3C3D12","energy":-590.71201277,"energy_per_atom":-7.383900159625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-539.68801277,"band_gap":2.5408,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":39.9985,"is_theoretical":true,"updated_at":"2021-11-28T01:36:53.733000Z","spacegroup":13},{"id":"mp-21535","created_at":"2022-09-04T14:46:22.930193Z","structure_string":"Mn8 Be6 Ge6 Se2 O24\n1.0\n8.615850 0.000000 0.000000\n0.000000 8.615850 0.000000\n0.000000 0.000000 8.615850\nMn Be Ge Se O\n8 6 6 2 24\ndirect\n0.673921 0.673921 0.673921 Mn\n0.826079 0.173921 0.826079 Mn\n0.173921 0.826079 0.826079 Mn\n0.826079 0.826079 0.173921 Mn\n0.673921 0.326079 0.326079 Mn\n0.326079 0.326079 0.673921 Mn\n0.173921 0.173921 0.173921 Mn\n0.326079 0.673921 0.326079 Mn\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.250000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.136060 0.852824 0.587599 O\n0.636060 0.087599 0.352824 O\n0.912401 0.647176 0.636060 O\n0.087599 0.647176 0.363940 O\n0.647176 0.636060 0.912401 O\n0.352824 0.363940 0.912401 O\n0.863940 0.852824 0.412401 O\n0.863940 0.147176 0.587599 O\n0.636060 0.912401 0.647176 O\n0.147176 0.587599 0.863940 O\n0.587599 0.136060 0.852824 O\n0.587599 0.863940 0.147176 O\n0.852824 0.412401 0.863940 O\n0.412401 0.863940 0.852824 O\n0.136060 0.147176 0.412401 O\n0.363940 0.912401 0.352824 O\n0.363940 0.087599 0.647176 O\n0.852824 0.587599 0.136060 O\n0.912401 0.352824 0.363940 O\n0.647176 0.363940 0.087599 O\n0.352824 0.636060 0.087599 O\n0.412401 0.136060 0.147176 O\n0.147176 0.412401 0.136060 O\n0.087599 0.352824 0.636060 O\n","nsites":46,"nelements":5,"elements":["Mn","Be","Ge","Se","O"],"chemical_system":"Be-Ge-Mn-O-Se","density":3.819994597041485,"density_atomic":0.07192227951265501,"volume":639.5792835223766,"volume_molar":8.37312276641674,"formula_full":"Mn8 Be6 Ge6 Se2 O24","formula_reduced":"Mn4Be3Ge3SeO12","formula_anonymous":"AB3C3D4E12","energy":-354.81994218,"energy_per_atom":-7.713477003913043,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-324.04394218,"band_gap":2.5408,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":40.0000001,"is_theoretical":false,"updated_at":"2021-11-28T01:37:31.223000Z","spacegroup":218}]}