# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae9e155c-044e-4035-b93e-89c29f2d9eb1/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 CsSn2Cl5 / I4/mcm (140) / materials id 30164](https://mdr.nims.go.jp/datasets/a78cfa06-7a30-4345-a5ad-65993f908619) ## 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: Cl # 80 coordinates: [ 0.580683255000000, 0.669316745000000, 0.877283150000000 ] mass: 35.453000 reduced_to: 37 - symbol: Sn # 81 coordinates: [ 0.085504370000000, 0.335504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.585504370000000, 0.335504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.085504370000000, 0.835504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.585504370000000, 0.835504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.335504370000000, 0.414495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.835504370000000, 0.414495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.335504370000000, 0.914495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.835504370000000, 0.914495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.414495630000000, 0.335504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.914495630000000, 0.335504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.414495630000000, 0.835504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 92 coordinates: [ 0.914495630000000, 0.835504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 93 coordinates: [ 0.164495630000000, 0.414495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.664495630000000, 0.414495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 95 coordinates: [ 0.164495630000000, 0.914495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 96 coordinates: [ 0.664495630000000, 0.914495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 97 coordinates: [ 0.335504370000000, 0.085504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 98 coordinates: [ 0.835504370000000, 0.085504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 99 coordinates: [ 0.335504370000000, 0.585504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 100 coordinates: [ 0.835504370000000, 0.585504370000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 101 coordinates: [ 0.085504370000000, 0.164495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 102 coordinates: [ 0.585504370000000, 0.164495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 103 coordinates: [ 0.085504370000000, 0.664495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 104 coordinates: [ 0.585504370000000, 0.664495630000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 105 coordinates: [ 0.164495630000000, 0.085504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 106 coordinates: [ 0.664495630000000, 0.085504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 107 coordinates: [ 0.164495630000000, 0.585504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 108 coordinates: [ 0.664495630000000, 0.585504370000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 109 coordinates: [ 0.414495630000000, 0.164495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 110 coordinates: [ 0.914495630000000, 0.164495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 111 coordinates: [ 0.414495630000000, 0.664495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 112 coordinates: [ 0.914495630000000, 0.664495630000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 93 - symbol: Cs # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - 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