# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a624ebfc-7ef8-4e00-88d9-705d6e2cb6dd/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 Cs2PdI6 / I4/mmm (139) / materials id 29806](https://mdr.nims.go.jp/datasets/75fde53d-06bf-4c1d-8b60-7f5e1419a6dd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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, 2 ]primitive_cell: lattice: - [ -4.430409935000000, 4.430409935000000, 4.550932015000000 ] # a - [ 4.430409935000000, -4.430409935000000, 4.550932015000000 ] # b - [ 4.430409935000000, 4.430409935000000, -4.550932015000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: I # 4 coordinates: [ 0.208832280000000, 0.208832280000000, 0.417664560000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.208832280000000, 0.791167720000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.791167720000000, 0.208832280000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.791167720000000, 0.791167720000000, 0.582335440000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.656211900000000, 0.656211900000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.343788100000000, 0.343788100000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.112856373865097, 0.109867604778974 ] # a* - [ 0.112856373865097, 0.000000000000000, 0.109867604778974 ] # b* - [ 0.112856373865097, 0.112856373865097, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.860819870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.860819870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.101864030000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: I # 7 coordinates: [ 0.208832280000000, 0.208832280000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.791167720000000, 0.208832280000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.208832280000000, 0.791167720000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.291167720000000, 0.291167720000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.156211900000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.843788100000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.708832280000000, 0.708832280000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 14 coordinates: [ 0.291167720000000, 0.708832280000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 15 coordinates: [ 0.708832280000000, 0.291167720000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.791167720000000, 0.791167720000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656211900000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343788100000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 17.721639740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.721639740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.203728060000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: I # 49 coordinates: [ 0.104416140000000, 0.104416140000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.604416140000000, 0.104416140000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.104416140000000, 0.604416140000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.604416140000000, 0.604416140000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.104416140000000, 0.104416140000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.604416140000000, 0.104416140000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.104416140000000, 0.604416140000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.604416140000000, 0.604416140000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - 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symbol: I # 111 coordinates: [ 0.145583860000000, 0.854416140000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 112 coordinates: [ 0.645583860000000, 0.854416140000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 113 coordinates: [ 0.354416140000000, 0.145583860000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 114 coordinates: [ 0.854416140000000, 0.145583860000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 115 coordinates: [ 0.354416140000000, 0.645583860000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 116 coordinates: [ 0.854416140000000, 0.645583860000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 117 coordinates: [ 0.354416140000000, 0.145583860000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 118 coordinates: [ 0.854416140000000, 0.145583860000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 119 coordinates: [ 0.354416140000000, 0.645583860000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 120 coordinates: [ 0.854416140000000, 0.645583860000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 121 coordinates: [ 0.395583860000000, 0.395583860000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 122 coordinates: [ 0.895583860000000, 0.395583860000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 123 coordinates: [ 0.395583860000000, 0.895583860000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 124 coordinates: [ 0.895583860000000, 0.895583860000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 125 coordinates: [ 0.395583860000000, 0.395583860000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 126 coordinates: [ 0.895583860000000, 0.395583860000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 127 coordinates: [ 0.395583860000000, 0.895583860000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 128 coordinates: [ 0.895583860000000, 0.895583860000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.328105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.328105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.328105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.828105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.828105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.828105950000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171894050000000 ] mass: 126.904470 reduced_to: 89 - 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