{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=12133","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=12131","results":[{"id":"mp-1046747","created_at":"2022-09-04T14:47:20.756973Z","structure_string":"Mg2 V2 S2 F10\n1.0\n5.613308 0.000000 0.000000\n-1.095288 6.212361 0.000000\n-1.581038 -2.305847 6.923479\nMg V S F\n2 2 2 10\ndirect\n0.413277 0.601414 0.688242 Mg\n0.612630 0.447314 0.231890 Mg\n0.523199 0.948731 0.450055 V\n0.966769 0.401620 0.945971 V\n0.908606 0.058887 0.698244 S\n0.095618 0.014586 0.359352 S\n0.255729 0.332134 0.088607 F\n0.567982 0.632221 0.475237 F\n0.968047 0.641650 0.227795 F\n0.187991 0.313255 0.469083 F\n0.616396 0.221268 0.389878 F\n0.726704 0.239944 0.043843 F\n0.385794 0.900104 0.662283 F\n0.185936 0.589877 0.847053 F\n0.528119 0.774813 0.208897 F\n0.687431 0.515176 0.827328 F\n","nsites":16,"nelements":4,"elements":["Mg","V","S","F"],"chemical_system":"F-Mg-S-V","density":2.7828037992282297,"density_atomic":0.06627046933660426,"volume":241.4348375704419,"volume_molar":9.08721610135586,"formula_full":"Mg2 V2 S2 F10","formula_reduced":"MgVSF5","formula_anonymous":"ABCD5","energy":-91.44654312,"energy_per_atom":-5.715408945,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.42654312,"band_gap":0.2897999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9997428,"is_theoretical":true,"updated_at":"2021-11-28T01:38:03.352000Z","spacegroup":1},{"id":"mp-1042194","created_at":"2022-09-04T14:47:20.757859Z","structure_string":"Ba1 Al1 Cu1 Sb1 O5\n1.0\n4.048732 0.000000 0.000000\n0.000000 4.048732 0.000000\n0.000000 0.000000 8.721512\nBa Al Cu Sb O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.918528 Ba\n0.500000 0.500000 0.348716 Al\n0.000000 0.000000 0.319624 Cu\n0.000000 0.000000 0.680548 Sb\n0.500000 0.000000 0.682829 O\n0.000000 0.500000 0.682829 O\n0.500000 0.000000 0.321208 O\n0.000000 0.500000 0.321208 O\n0.000000 0.000000 0.912429 O\n","nsites":9,"nelements":5,"elements":["Ba","Al","Cu","Sb","O"],"chemical_system":"Al-Ba-Cu-O-Sb","density":4.989938482850286,"density_atomic":0.06295245428509297,"volume":142.96503769720675,"volume_molar":9.566173119680949,"formula_full":"Ba1 Al1 Cu1 Sb1 O5","formula_reduced":"BaAlCuSbO5","formula_anonymous":"ABCDE5","energy":-55.61282372,"energy_per_atom":-6.179202635555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.17782372,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003507,"is_theoretical":true,"updated_at":"2021-11-28T01:38:07.111000Z","spacegroup":99},{"id":"mp-1217465","created_at":"2022-09-04T14:47:20.760648Z","structure_string":"Ti8 In4 Co1 Ni3\n1.0\n14.853001 -2.284250 0.000000\n14.853001 2.284250 0.000000\n14.501706 0.000000 3.940811\nTi In Co Ni\n8 4 1 3\ndirect\n0.562534 0.562534 0.562534 Ti\n0.812371 0.812371 0.812371 Ti\n0.061947 0.061947 0.061947 Ti\n0.312597 0.312597 0.312597 Ti\n0.187629 0.187629 0.187629 Ti\n0.437466 0.437466 0.437466 Ti\n0.687403 0.687403 0.687403 Ti\n0.938053 0.938053 0.938053 Ti\n0.875156 0.875156 0.875156 In\n0.124844 0.124844 0.124844 In\n0.374737 0.374737 0.374737 In\n0.625263 0.625263 0.625263 In\n0.000000 0.000000 0.000000 Co\n0.249992 0.249992 0.249992 Ni\n0.500000 0.500000 0.500000 Ni\n0.750008 0.750008 0.750008 Ni\n","nsites":16,"nelements":4,"elements":["Ti","In","Co","Ni"],"chemical_system":"Co-In-Ni-Ti","density":6.689299201167518,"density_atomic":0.059833793240406406,"volume":267.4074153332306,"volume_molar":10.064781846278105,"formula_full":"Ti8 In4 Co1 Ni3","formula_reduced":"Ti8In4CoNi3","formula_anonymous":"AB3C4D8","energy":-99.88458457,"energy_per_atom":-6.242786535625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.88458457,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.5970411,"is_theoretical":true,"updated_at":"2021-11-28T01:38:05.075000Z","spacegroup":166},{"id":"mp-1234135","created_at":"2022-09-04T14:47:20.764310Z","structure_string":"Ba10 Mg1 As6 Cl2 O24\n1.0\n11.135757 0.105076 0.072831\n-5.479565 9.246009 -0.012797\n0.049992 0.018599 7.895338\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.652333 0.314730 0.496772 Ba\n0.385932 0.651801 0.489555 Ba\n0.996016 0.265041 0.255405 Ba\n0.308865 0.669537 0.025487 Ba\n0.759859 0.750655 0.252140 Ba\n0.253057 0.989916 0.256810 Ba\n0.735996 0.003916 0.745326 Ba\n0.956442 0.759299 0.791308 Ba\n0.655113 0.323729 0.001806 Ba\n0.255516 0.254634 0.756233 Ba\n0.126535 0.708148 0.496661 Mg\n0.966052 0.581419 0.192947 As\n0.610009 0.625841 0.756425 As\n0.349659 0.954612 0.758430 As\n0.399464 0.362504 0.246193 As\n0.025904 0.413801 0.737766 As\n0.633966 0.025081 0.240709 As\n0.014782 0.020552 0.027213 Cl\n0.989172 0.010055 0.527688 Cl\n0.703097 0.753842 0.906803 O\n0.314842 0.459621 0.233948 O\n0.347503 0.255848 0.426649 O\n0.432933 0.538511 0.791451 O\n0.104221 0.372802 0.573878 O\n0.671207 0.507397 0.736651 O\n0.846830 0.316148 0.736818 O\n0.083541 0.597544 0.713214 O\n0.577961 0.468417 0.260842 O\n0.739225 0.102040 0.064125 O\n0.093638 0.391386 0.923066 O\n0.849989 0.399970 0.260838 O\n0.443964 0.867232 0.734860 O\n0.853380 0.609113 0.059672 O\n0.960177 0.681931 0.379720 O\n0.458775 0.138094 0.749072 O\n0.368480 0.255043 0.070546 O\n0.735525 0.088644 0.419471 O\n0.252882 0.734228 0.319121 O\n0.254837 0.894014 0.944158 O\n0.556629 0.840775 0.229207 O\n0.221867 0.905456 0.605638 O\n0.647883 0.727455 0.572369 O\n0.524689 0.096718 0.249672 O\n","nsites":43,"nelements":5,"elements":["Ba","Mg","As","Cl","O"],"chemical_system":"As-Ba-Cl-Mg-O","density":4.676355464652429,"density_atomic":0.05260442424064647,"volume":817.4217401047931,"volume_molar":11.447973905105119,"formula_full":"Ba10 Mg1 As6 Cl2 O24","formula_reduced":"Ba10MgAs6(ClO12)2","formula_anonymous":"AB2C6D10E24","energy":-286.72812391,"energy_per_atom":-6.668095904883722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.01212391,"band_gap":2.475,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.046000Z","spacegroup":1},{"id":"mp-1223743","created_at":"2022-09-04T14:47:20.775184Z","structure_string":"Li4 Zr8 As6 P6 O48\n1.0\n9.176324 0.000000 0.000000\n0.000000 9.117124 0.000000\n0.000000 8.845497 12.879772\nLi Zr As P O\n4 8 6 6 48\ndirect\n0.970148 0.982523 0.833717 Li\n0.029852 0.982523 0.333717 Li\n0.539338 0.043740 0.158201 Li\n0.460662 0.043740 0.658201 Li\n0.767600 0.356494 0.884892 Zr\n0.232400 0.356494 0.384892 Zr\n0.724622 0.638146 0.116915 Zr\n0.275378 0.638146 0.616915 Zr\n0.207695 0.142120 0.116457 Zr\n0.792305 0.142120 0.616457 Zr\n0.299668 0.854230 0.883818 Zr\n0.700332 0.854230 0.383818 Zr\n0.133423 0.248096 0.853842 As\n0.866577 0.248096 0.353842 As\n0.366041 0.751533 0.147036 As\n0.633959 0.751533 0.647036 As\n0.004599 0.543939 0.988909 As\n0.995401 0.543939 0.488909 As\n0.498185 0.455938 0.010479 P\n0.501815 0.455938 0.510479 P\n0.848983 0.971694 0.143156 P\n0.151017 0.971694 0.643156 P\n0.650436 0.025384 0.856509 P\n0.349564 0.025384 0.356509 P\n0.792620 0.137206 0.040657 O\n0.207380 0.137206 0.540657 O\n0.699210 0.860278 0.961438 O\n0.300790 0.860278 0.461438 O\n0.178848 0.176339 0.977864 O\n0.821152 0.176339 0.477864 O\n0.322434 0.822950 0.023037 O\n0.677566 0.822950 0.523037 O\n0.000388 0.011068 0.171603 O\n0.999612 0.011068 0.671603 O\n0.500719 0.991400 0.823500 O\n0.499281 0.991400 0.323500 O\n0.231725 0.058422 0.275089 O\n0.768275 0.058422 0.775089 O\n0.266712 0.935136 0.726995 O\n0.733288 0.935136 0.226995 O\n0.131196 0.387461 0.065875 O\n0.868804 0.387461 0.565875 O\n0.387214 0.606711 0.941760 O\n0.612786 0.606711 0.441760 O\n0.419632 0.272064 0.079380 O\n0.580368 0.272064 0.579380 O\n0.082491 0.751117 0.913297 O\n0.917509 0.751117 0.413297 O\n0.948858 0.270915 0.839244 O\n0.051142 0.270915 0.339244 O\n0.547159 0.708528 0.168135 O\n0.452841 0.708528 0.668135 O\n0.602419 0.442426 0.937613 O\n0.397581 0.442426 0.437613 O\n0.891290 0.546136 0.073478 O\n0.108710 0.546136 0.573478 O\n0.739459 0.575198 0.731512 O\n0.260541 0.575198 0.231512 O\n0.764388 0.430063 0.271345 O\n0.235612 0.430063 0.771345 O\n0.346664 0.923807 0.161442 O\n0.653336 0.923807 0.661442 O\n0.167937 0.083193 0.835103 O\n0.832063 0.083193 0.335103 O\n0.921092 0.500098 0.909165 O\n0.078908 0.500098 0.409165 O\n0.579860 0.496491 0.080725 O\n0.420140 0.496491 0.580725 O\n0.640281 0.189167 0.861149 O\n0.359719 0.189167 0.361149 O\n0.857139 0.809990 0.136664 O\n0.142861 0.809990 0.636664 O\n","nsites":72,"nelements":5,"elements":["Li","Zr","As","P","O"],"chemical_system":"As-Li-O-P-Zr","density":3.330035510246385,"density_atomic":0.06681865360601025,"volume":1077.5434121217268,"volume_molar":9.012664031677401,"formula_full":"Li4 Zr8 As6 P6 O48","formula_reduced":"Li2Zr4As3(PO8)3","formula_anonymous":"A2B3C3D4E24","energy":-577.90683755,"energy_per_atom":-8.02648385486111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-544.93083755,"band_gap":3.9866,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1818515,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.534000Z","spacegroup":7},{"id":"mp-985282","created_at":"2022-09-04T14:47:20.777487Z","structure_string":"Ag3 Ge1\n1.0\n4.162825 0.000000 0.000000\n0.000000 4.162825 0.000000\n0.000000 0.000000 4.162825\nAg Ge\n3 1\ndirect\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n","nsites":4,"nelements":2,"elements":["Ag","Ge"],"chemical_system":"Ag-Ge","density":9.121116272495343,"density_atomic":0.05544923120746694,"volume":72.13806058074525,"volume_molar":10.86063887426638,"formula_full":"Ag3 Ge1","formula_reduced":"Ag3Ge","formula_anonymous":"AB3","energy":-12.72177224,"energy_per_atom":-3.18044306,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.72177224,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011126,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.679000Z","spacegroup":221},{"id":"mp-1228135","created_at":"2022-09-04T14:47:30.122852Z","structure_string":"Al5 Cu1 Mo2\n1.0\n3.769512 0.000000 0.000000\n0.000000 3.769512 0.000000\n0.000000 0.000000 8.264748\nAl Cu Mo\n5 1 2\ndirect\n0.000000 0.500000 0.262309 Al\n0.500000 0.000000 0.737691 Al\n0.500000 0.000000 0.262309 Al\n0.000000 0.500000 0.737691 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n","nsites":8,"nelements":3,"elements":["Al","Cu","Mo"],"chemical_system":"Al-Cu-Mo","density":5.5193160240242305,"density_atomic":0.06812242674030977,"volume":117.43562851183921,"volume_molar":8.840173564217064,"formula_full":"Al5 Cu1 Mo2","formula_reduced":"Al5CuMo2","formula_anonymous":"AB2C5","energy":-46.72443834,"energy_per_atom":-5.8405547925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.72443834,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003406,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.908000Z","spacegroup":123},{"id":"mp-1208182","created_at":"2022-09-04T14:47:20.764441Z","structure_string":"Tl4 H8 N4 Cl8\n1.0\n8.641184 0.000000 0.000000\n0.000000 8.641184 0.000000\n-4.320592 -4.320592 6.397015\nTl H N Cl\n4 8 4 8\ndirect\n0.125000 0.375000 0.250000 Tl\n0.125000 0.875000 0.250000 Tl\n0.125000 0.875000 0.750000 Tl\n0.625000 0.875000 0.750000 Tl\n0.548450 0.783588 0.087417 H\n0.538966 0.303829 0.087417 H\n0.553829 0.298450 0.587417 H\n0.701550 0.966412 0.412583 H\n0.033588 0.288966 0.587417 H\n0.711034 0.446171 0.412583 H\n0.696171 0.451550 0.912583 H\n0.216412 0.461034 0.912583 H\n0.625000 0.875000 0.250000 N\n0.625000 0.375000 0.250000 N\n0.625000 0.375000 0.750000 N\n0.125000 0.375000 0.750000 N\n0.398948 0.132648 0.257515 Cl\n0.858566 0.124867 0.257515 Cl\n0.374867 0.148948 0.757515 Cl\n0.851052 0.617352 0.242485 Cl\n0.382648 0.608566 0.757515 Cl\n0.391434 0.625133 0.242485 Cl\n0.875133 0.601052 0.742485 Cl\n0.867352 0.141434 0.742485 Cl\n","nsites":24,"nelements":4,"elements":["Tl","H","N","Cl"],"chemical_system":"Cl-H-N-Tl","density":4.050824332421846,"density_atomic":0.05024436558984341,"volume":477.6654997680268,"volume_molar":11.985703649161685,"formula_full":"Tl4 H8 N4 Cl8","formula_reduced":"TlH2NCl2","formula_anonymous":"ABC2D2","energy":-90.44558513,"energy_per_atom":-3.768566047083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.08958513,"band_gap":0.7553999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9991408,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.451000Z","spacegroup":141},{"id":"mp-1202645","created_at":"2022-09-04T14:47:20.832910Z","structure_string":"Y10 Si20 Ir8\n1.0\n12.661642 0.000000 0.000000\n0.000000 12.661642 0.000000\n0.000000 0.000000 4.285216\nY Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.675762 0.175762 0.500000 Y\n0.324238 0.824238 0.500000 Y\n0.175762 0.324238 0.500000 Y\n0.824238 0.675762 0.500000 Y\n0.883625 0.383625 0.500000 Y\n0.116375 0.616375 0.500000 Y\n0.383625 0.116375 0.500000 Y\n0.616375 0.883625 0.500000 Y\n0.566122 0.066122 0.000000 Si\n0.433878 0.933878 0.000000 Si\n0.066122 0.433878 0.000000 Si\n0.933878 0.566122 0.000000 Si\n0.663509 0.700417 0.000000 Si\n0.336491 0.299583 0.000000 Si\n0.163509 0.799583 0.000000 Si\n0.836491 0.200417 0.000000 Si\n0.299583 0.663509 0.000000 Si\n0.700417 0.336491 0.000000 Si\n0.200417 0.163509 0.000000 Si\n0.799583 0.836491 0.000000 Si\n0.657331 0.503332 0.500000 Si\n0.342669 0.496668 0.500000 Si\n0.157331 0.996668 0.500000 Si\n0.842669 0.003332 0.500000 Si\n0.496668 0.657331 0.500000 Si\n0.503332 0.342669 0.500000 Si\n0.003332 0.157331 0.500000 Si\n0.996668 0.842669 0.500000 Si\n0.745392 0.520545 0.000000 Ir\n0.254608 0.479455 0.000000 Ir\n0.245392 0.979455 0.000000 Ir\n0.754608 0.020545 0.000000 Ir\n0.479455 0.745392 0.000000 Ir\n0.520545 0.254608 0.000000 Ir\n0.020545 0.245392 0.000000 Ir\n0.979455 0.754608 0.000000 Ir\n","nsites":38,"nelements":3,"elements":["Y","Si","Ir"],"chemical_system":"Ir-Si-Y","density":7.223542525878478,"density_atomic":0.055313459152741114,"volume":686.9937368239403,"volume_molar":10.887297327347799,"formula_full":"Y10 Si20 Ir8","formula_reduced":"Y5(Si5Ir2)2","formula_anonymous":"A4B5C10","energy":-276.5453872,"energy_per_atom":-7.277510189473684,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-277.9653872,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004633,"is_theoretical":false,"updated_at":"2021-11-28T01:38:03.070000Z","spacegroup":127},{"id":"mp-775378","created_at":"2022-09-04T14:47:20.857071Z","structure_string":"Li8 Mn3 Fe5 B8 O24\n1.0\n6.004600 0.020767 -0.031345\n0.034267 5.234385 0.041645\n-2.162791 -0.283088 16.090609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.069717 0.847478 0.610713 Li\n0.431102 0.153774 0.887229 Li\n0.185005 0.650870 0.139532 Li\n0.314275 0.348496 0.361300 Li\n0.683868 0.652231 0.640607 Li\n0.809487 0.347582 0.857640 Li\n0.568886 0.847248 0.111174 Li\n0.930916 0.152258 0.388995 Li\n0.274223 0.669098 0.959361 Mn\n0.772437 0.669145 0.459525 Mn\n0.726624 0.327784 0.040615 Mn\n0.029929 0.164113 0.211709 Fe\n0.223227 0.323575 0.541288 Fe\n0.525166 0.167412 0.707913 Fe\n0.471882 0.825207 0.288121 Fe\n0.969010 0.828534 0.789702 Fe\n0.038499 0.331837 0.703547 B\n0.284521 0.830189 0.453721 B\n0.462166 0.672665 0.795878 B\n0.217205 0.168264 0.048759 B\n0.783573 0.831003 0.951468 B\n0.537993 0.326117 0.205750 B\n0.715745 0.168982 0.547812 B\n0.962983 0.672427 0.295974 B\n0.014805 0.594075 0.691963 O\n0.169189 0.188674 0.653743 O\n0.176223 0.706269 0.511777 O\n0.330772 0.287062 0.990617 O\n0.078560 0.794553 0.238420 O\n0.326010 0.818321 0.842505 O\n0.083926 0.315483 0.096391 O\n0.260160 0.092004 0.441373 O\n0.486112 0.413332 0.807386 O\n0.239915 0.908070 0.061535 O\n0.415219 0.687071 0.403894 O\n0.420574 0.207597 0.262392 O\n0.580604 0.799843 0.740279 O\n0.584277 0.317997 0.595709 O\n0.760982 0.090478 0.937985 O\n0.514566 0.588310 0.192570 O\n0.739881 0.908967 0.561274 O\n0.915576 0.684053 0.903225 O\n0.672042 0.181670 0.158084 O\n0.925870 0.209144 0.760430 O\n0.671408 0.711890 0.009859 O\n0.827383 0.287427 0.489014 O\n0.829968 0.818525 0.343248 O\n0.987540 0.412899 0.307995 O\n","nsites":48,"nelements":5,"elements":["Li","Mn","Fe","B","O"],"chemical_system":"B-Fe-Li-Mn-O","density":3.1869263952411426,"density_atomic":0.09496732411197444,"volume":505.4370063476146,"volume_molar":6.341276661538226,"formula_full":"Li8 Mn3 Fe5 B8 O24","formula_reduced":"Li8Mn3Fe5(BO3)8","formula_anonymous":"A3B5C8D8E24","energy":-372.18294639,"energy_per_atom":-7.753811383125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-339.41094639,"band_gap":3.0338,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":35.0000007,"is_theoretical":true,"updated_at":"2021-11-28T01:38:06.499000Z","spacegroup":1},{"id":"mp-1029947","created_at":"2022-09-04T14:47:20.872117Z","structure_string":"Te4 Mo2 W2 Se2 S2\n1.0\n3.397999 0.000000 0.000000\n-1.699000 2.942801 0.000016\n0.000000 0.000220 39.181782\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666666 0.330348 Te\n0.666666 0.333330 0.045572 Te\n0.666671 0.333341 0.141221 Te\n0.333338 0.666678 0.234199 Te\n0.333317 0.666634 0.093375 Mo\n0.333304 0.666609 0.469647 Mo\n0.666689 0.333378 0.282315 W\n0.666685 0.333370 0.657570 W\n0.333334 0.666669 0.699808 Se\n0.333330 0.666660 0.615365 Se\n0.666670 0.333339 0.431314 S\n0.666664 0.333328 0.508014 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.475788267459288,"density_atomic":0.03062759674924387,"volume":391.80351296404785,"volume_molar":19.662465877766508,"formula_full":"Te4 Mo2 W2 Se2 S2","formula_reduced":"Te2MoWSeS","formula_anonymous":"ABCDE2","energy":-83.72934095000001,"energy_per_atom":-6.977445079166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.09134095,"band_gap":0.9956,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010307,"is_theoretical":true,"updated_at":"2021-11-28T01:38:03.274000Z","spacegroup":156},{"id":"mp-1199905","created_at":"2022-09-04T14:47:20.881418Z","structure_string":"Sn2 C48 F40\n1.0\n-8.907945 8.907945 4.055052\n8.907945 -8.907945 4.055052\n8.907945 8.907945 -4.055052\nSn C F\n2 48 40\ndirect\n0.250000 0.750000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.346025 0.839394 0.364201 C\n0.475193 0.981824 0.635799 C\n0.774807 0.768176 0.864201 C\n0.903975 0.910606 0.135799 C\n0.018176 0.653975 0.493370 C\n0.160606 0.524807 0.506630 C\n0.089394 0.225193 0.993370 C\n0.231824 0.096025 0.006630 C\n0.261075 0.824788 0.279116 C\n0.545672 0.981959 0.720884 C\n0.704328 0.768041 0.779116 C\n0.988925 0.925212 0.220884 C\n0.018041 0.738925 0.563713 C\n0.175212 0.454328 0.436287 C\n0.074788 0.295672 0.063713 C\n0.231959 0.011075 0.936287 C\n0.332950 0.891417 0.194829 C\n0.696588 0.138121 0.805171 C\n0.553412 0.611879 0.694829 C\n0.917050 0.858583 0.305171 C\n0.861879 0.667050 0.558467 C\n0.108583 0.303412 0.441533 C\n0.141417 0.446588 0.058467 C\n0.388121 0.082950 0.941533 C\n0.495172 0.975900 0.195557 C\n0.780344 0.299615 0.804443 C\n0.469656 0.450385 0.695557 C\n0.754828 0.774100 0.304443 C\n0.700385 0.504828 0.480728 C\n0.024100 0.219656 0.519272 C\n0.225900 0.530344 0.980728 C\n0.549615 0.245172 0.019272 C\n0.582788 0.991514 0.279676 C\n0.711838 0.303113 0.720324 C\n0.538162 0.446887 0.779676 C\n0.667212 0.758486 0.220324 C\n0.696887 0.417212 0.408725 C\n0.008486 0.288162 0.591275 C\n0.241514 0.461838 0.908725 C\n0.553113 0.332788 0.091275 C\n0.506776 0.923250 0.362189 C\n0.561061 0.144587 0.637811 C\n0.688939 0.605413 0.862189 C\n0.743224 0.826750 0.137811 C\n0.855413 0.493224 0.416474 C\n0.076750 0.438939 0.583526 C\n0.173250 0.311061 0.916474 C\n0.394587 0.256776 0.083526 C\n0.103485 0.743775 0.275389 F\n0.468387 0.828096 0.724611 F\n0.781613 0.921904 0.775389 F\n0.146515 0.006225 0.224611 F\n0.171904 0.896515 0.640290 F\n0.256225 0.531613 0.359710 F\n0.993775 0.218387 0.140290 F\n0.078096 0.853485 0.859710 F\n0.247314 0.874680 0.113408 F\n0.761272 0.133905 0.886592 F\n0.488728 0.616095 0.613408 F\n0.002686 0.875320 0.386592 F\n0.866095 0.752686 0.627367 F\n0.125320 0.238728 0.372633 F\n0.124680 0.511272 0.127367 F\n0.383905 0.997314 0.872633 F\n0.568011 0.043287 0.115845 F\n0.927442 0.452165 0.884155 F\n0.322558 0.297835 0.615845 F\n0.681989 0.706713 0.384155 F\n0.547835 0.431989 0.475276 F\n0.956713 0.072558 0.524724 F\n0.293287 0.677442 0.975276 F\n0.702165 0.318011 0.024724 F\n0.739448 0.072945 0.280162 F\n0.792782 0.459286 0.719838 F\n0.457218 0.290714 0.780162 F\n0.510552 0.677055 0.219838 F\n0.540714 0.260552 0.333496 F\n0.927055 0.207218 0.666504 F\n0.322945 0.542782 0.833496 F\n0.709286 0.489448 0.166504 F\n0.594852 0.940360 0.443695 F\n0.496666 0.151158 0.556305 F\n0.753334 0.598842 0.943695 F\n0.655148 0.809640 0.056305 F\n0.848842 0.405148 0.345508 F\n0.059640 0.503334 0.654492 F\n0.190360 0.246666 0.845508 F\n0.401158 0.344852 0.154492 F\n","nsites":90,"nelements":3,"elements":["Sn","C","F"],"chemical_system":"C-F-Sn","density":2.0305159566755697,"density_atomic":0.0699247683838601,"volume":1287.097577584163,"volume_molar":8.612314204518725,"formula_full":"Sn2 C48 F40","formula_reduced":"Sn(C6F5)4","formula_anonymous":"AB20C24","energy":-608.48404953,"energy_per_atom":-6.760933883666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-590.00404953,"band_gap":3.5276,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.284000Z","spacegroup":88}]}