# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e6ad808-0ea0-4240-8356-4ca0150e8a38/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Sr4Sn2Se9 / Pbam (55) / materials id 570983](https://mdr.nims.go.jp/datasets/38438cc7-75e9-4dcb-b415-1b007898049c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.911359270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.941682419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.569599390000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.112608210000000, 0.672222810000000, 0.747360480000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.254411990000000, 0.926562560000000, 0.247680390000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.612608210000000, 0.827777190000000, 0.747360480000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.112608210000000, 0.672222810000000, 0.252639520000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.887391790000000, 0.327777190000000, 0.252639520000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.612608210000000, 0.827777190000000, 0.252639520000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.754411990000000, 0.573437440000000, 0.247680390000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.254411990000000, 0.926562560000000, 0.752319610000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.387391790000000, 0.172222810000000, 0.747360480000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.387391790000000, 0.172222810000000, 0.252639520000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.245588010000000, 0.426562560000000, 0.247680390000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.754411990000000, 0.573437440000000, 0.752319610000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.245588010000000, 0.426562560000000, 0.752319610000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.745588010000000, 0.073437440000000, 0.752319610000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.745588010000000, 0.073437440000000, 0.247680390000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.887391790000000, 0.327777190000000, 0.747360480000000 ] mass: 87.620000 - symbol: Sn # 17 coordinates: [ 0.913582880000000, 0.825322980000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.086417120000000, 0.174677020000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.586417120000000, 0.325322980000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.413582880000000, 0.674677020000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.950032240000000, 0.892572530000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.450032240000000, 0.607427470000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.549967760000000, 0.392572530000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.049967760000000, 0.107427470000000, 0.000000000000000 ] mass: 118.710000 - symbol: Se # 25 coordinates: [ 0.743273930000000, 0.433337460000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.756726070000000, 0.933337460000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.128833610000000, 0.246750070000000, 0.760667020000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.128833610000000, 0.246750070000000, 0.239332980000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.137052460000000, 0.812069490000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228946790000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.228946790000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771053210000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.462851820000000, 0.928547180000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.771053210000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.241255600000000, 0.571675810000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.362947540000000, 0.312069490000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.537148180000000, 0.071452820000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.541297970000000, 0.069943900000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.258744400000000, 0.071675810000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.628286770000000, 0.681131150000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.871166390000000, 0.753249930000000, 0.239332980000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.862947540000000, 0.187930510000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.128286770000000, 0.818868850000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.371166390000000, 0.746750070000000, 0.239332980000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.628833610000000, 0.253249930000000, 0.760667020000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.256726070000000, 0.566662540000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.741255600000000, 0.928324190000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.958702030000000, 0.569943900000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.243273930000000, 0.066662540000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.871713230000000, 0.181131150000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.871166390000000, 0.753249930000000, 0.760667020000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.041297970000000, 0.430056100000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.458702030000000, 0.930056100000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.371166390000000, 0.746750070000000, 0.760667020000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.758744400000000, 0.428324190000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.371713230000000, 0.318868850000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.037148180000000, 0.428547180000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.637052460000000, 0.687930510000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.962851820000000, 0.571452820000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.628833610000000, 0.253249930000000, 0.239332980000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.083953474774168, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.062728636391942, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116691569172640 ] # c*unit_cell: lattice: - [ 11.911359270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.941682419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.569599390000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.112608210000000, 0.672222810000000, 0.747360480000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.254411990000000, 0.926562560000000, 0.247680390000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.612608210000000, 0.827777190000000, 0.747360480000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.112608210000000, 0.672222810000000, 0.252639520000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.887391790000000, 0.327777190000000, 0.252639520000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.612608210000000, 0.827777190000000, 0.252639520000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.754411990000000, 0.573437440000000, 0.247680390000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.254411990000000, 0.926562560000000, 0.752319610000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.387391790000000, 0.172222810000000, 0.747360480000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.387391790000000, 0.172222810000000, 0.252639520000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.245588010000000, 0.426562560000000, 0.247680390000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.754411990000000, 0.573437440000000, 0.752319610000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.245588010000000, 0.426562560000000, 0.752319610000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.745588010000000, 0.073437440000000, 0.752319610000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.745588010000000, 0.073437440000000, 0.247680390000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.887391790000000, 0.327777190000000, 0.747360480000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.913582880000000, 0.825322980000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.086417120000000, 0.174677020000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.586417120000000, 0.325322980000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.413582880000000, 0.674677020000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.950032240000000, 0.892572530000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.450032240000000, 0.607427470000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.549967760000000, 0.392572530000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.049967760000000, 0.107427470000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.743273930000000, 0.433337460000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.756726070000000, 0.933337460000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.128833610000000, 0.246750070000000, 0.760667020000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.128833610000000, 0.246750070000000, 0.239332980000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.137052460000000, 0.812069490000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228946790000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.228946790000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771053210000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.462851820000000, 0.928547180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.771053210000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.241255600000000, 0.571675810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.362947540000000, 0.312069490000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.537148180000000, 0.071452820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.541297970000000, 0.069943900000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.258744400000000, 0.071675810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.628286770000000, 0.681131150000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.871166390000000, 0.753249930000000, 0.239332980000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.862947540000000, 0.187930510000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.128286770000000, 0.818868850000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.371166390000000, 0.746750070000000, 0.239332980000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.628833610000000, 0.253249930000000, 0.760667020000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.256726070000000, 0.566662540000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.741255600000000, 0.928324190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.958702030000000, 0.569943900000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.243273930000000, 0.066662540000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.871713230000000, 0.181131150000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.871166390000000, 0.753249930000000, 0.760667020000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.041297970000000, 0.430056100000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.458702030000000, 0.930056100000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.371166390000000, 0.746750070000000, 0.760667020000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.758744400000000, 0.428324190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.371713230000000, 0.318868850000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.037148180000000, 0.428547180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.637052460000000, 0.687930510000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.962851820000000, 0.571452820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.628833610000000, 0.253249930000000, 0.239332980000000 ] mass: 78.960000 reduced_to: 60supercell: lattice: - [ 11.911359270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.941682419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.139198780000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.112608210000000, 0.672222810000000, 0.373680240000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.112608210000000, 0.672222810000000, 0.873680240000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.254411990000000, 0.926562560000000, 0.123840195000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.254411990000000, 0.926562560000000, 0.623840195000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.612608210000000, 0.827777190000000, 0.373680240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.612608210000000, 0.827777190000000, 0.873680240000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.112608210000000, 0.672222810000000, 0.126319760000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.112608210000000, 0.672222810000000, 0.626319760000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.887391790000000, 0.327777190000000, 0.126319760000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.887391790000000, 0.327777190000000, 0.626319760000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.612608210000000, 0.827777190000000, 0.126319760000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.612608210000000, 0.827777190000000, 0.626319760000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.754411990000000, 0.573437440000000, 0.123840195000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.754411990000000, 0.573437440000000, 0.623840195000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.254411990000000, 0.926562560000000, 0.376159805000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.254411990000000, 0.926562560000000, 0.876159805000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.387391790000000, 0.172222810000000, 0.373680240000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.387391790000000, 0.172222810000000, 0.873680240000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.387391790000000, 0.172222810000000, 0.126319760000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.387391790000000, 0.172222810000000, 0.626319760000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.245588010000000, 0.426562560000000, 0.123840195000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.245588010000000, 0.426562560000000, 0.623840195000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.754411990000000, 0.573437440000000, 0.376159805000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.754411990000000, 0.573437440000000, 0.876159805000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.245588010000000, 0.426562560000000, 0.376159805000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.245588010000000, 0.426562560000000, 0.876159805000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.745588010000000, 0.073437440000000, 0.376159805000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.745588010000000, 0.073437440000000, 0.876159805000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.745588010000000, 0.073437440000000, 0.123840195000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.745588010000000, 0.073437440000000, 0.623840195000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.887391790000000, 0.327777190000000, 0.373680240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.887391790000000, 0.327777190000000, 0.873680240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.913582880000000, 0.825322980000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.913582880000000, 0.825322980000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.086417120000000, 0.174677020000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.086417120000000, 0.174677020000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 37 coordinates: [ 0.586417120000000, 0.325322980000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.586417120000000, 0.325322980000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.413582880000000, 0.674677020000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.413582880000000, 0.674677020000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 41 coordinates: [ 0.950032240000000, 0.892572530000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.950032240000000, 0.892572530000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.450032240000000, 0.607427470000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.450032240000000, 0.607427470000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.549967760000000, 0.392572530000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.549967760000000, 0.392572530000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.049967760000000, 0.107427470000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.049967760000000, 0.107427470000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 47 - symbol: Se # 49 coordinates: [ 0.743273930000000, 0.433337460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.743273930000000, 0.433337460000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 49 - 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