# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50812fe7-3411-4373-9dc2-ebf449ac99f6/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 CsSn2Br5 / I4/mcm (140) / materials id 23467](https://mdr.nims.go.jp/datasets/387e6613-2e70-4dea-9fbc-aad18d55d429) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Br # 9 coordinates: [ 0.282437200000000, 0.469140300000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.469140300000000, 0.969140300000000, 0.186703100000000 ] mass: 79.904000 - symbol: Sn # 11 coordinates: [ 0.669784500000000, 0.830215500000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.830215500000000, 0.330215500000000, 0.160431000000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.169784500000000, 0.669784500000000, 0.839569000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.330215500000000, 0.169784500000000, 0.500000000000000 ] mass: 118.710000 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121237229221862, 0.064683127011493 ] # a* - [ 0.121237229221862, 0.000000000000000, 0.064683127011493 ] # b* - 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symbol: Br # 80 coordinates: [ 0.671675775000000, 0.921675775000000, 0.625788750000000 ] mass: 79.904000 reduced_to: 37 - symbol: Sn # 81 coordinates: [ 0.165107750000000, 0.084892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.665107750000000, 0.084892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.165107750000000, 0.584892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.665107750000000, 0.584892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.415107750000000, 0.165107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.915107750000000, 0.165107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.415107750000000, 0.665107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.915107750000000, 0.665107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.334892250000000, 0.084892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.834892250000000, 0.084892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.334892250000000, 0.584892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 92 coordinates: [ 0.834892250000000, 0.584892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 93 coordinates: [ 0.084892250000000, 0.165107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.584892250000000, 0.165107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 95 coordinates: [ 0.084892250000000, 0.665107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 96 coordinates: [ 0.584892250000000, 0.665107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 97 coordinates: [ 0.415107750000000, 0.334892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 98 coordinates: [ 0.915107750000000, 0.334892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 99 coordinates: [ 0.415107750000000, 0.834892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 100 coordinates: [ 0.915107750000000, 0.834892250000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 101 coordinates: [ 0.165107750000000, 0.415107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 102 coordinates: [ 0.665107750000000, 0.415107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 103 coordinates: [ 0.165107750000000, 0.915107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 104 coordinates: [ 0.665107750000000, 0.915107750000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 105 coordinates: [ 0.084892250000000, 0.334892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 106 coordinates: [ 0.584892250000000, 0.334892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 107 coordinates: [ 0.084892250000000, 0.834892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 108 coordinates: [ 0.584892250000000, 0.834892250000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 109 coordinates: [ 0.334892250000000, 0.415107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 110 coordinates: [ 0.834892250000000, 0.415107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 111 coordinates: [ 0.334892250000000, 0.915107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 112 coordinates: [ 0.834892250000000, 0.915107750000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Cs # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - 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