# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50d87df6-63f1-4747-9db3-5b0c2d0ba87b/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 Cs3Cu2Br5 / Pnma (62) / materials id 582423](https://mdr.nims.go.jp/datasets/381e1e2c-1df1-48a6-bfd8-b50fdaac1dd3) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.485090000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.819650570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.378326189999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.406267930000000, 0.750000000000000, 0.450359920000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.544845430000000, 0.512296120000000, 0.823111550000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.093732070000000, 0.250000000000000, 0.950359920000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.044845430000000, 0.512296120000000, 0.676888450000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.455154570000000, 0.487703880000000, 0.176888450000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.044845430000000, 0.987703880000000, 0.676888450000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.544845430000000, 0.987703880000000, 0.823111550000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.955154570000000, 0.487703880000000, 0.323111550000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.955154570000000, 0.012296120000000, 0.323111550000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.906267930000000, 0.750000000000000, 0.049640080000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.593732070000000, 0.250000000000000, 0.549640080000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.455154570000000, 0.012296120000000, 0.176888450000000 ] mass: 132.905452 - symbol: Cu # 13 coordinates: [ 0.746224320000000, 0.750000000000000, 0.632611570000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.292859060000000, 0.750000000000000, 0.047618970000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.253775680000000, 0.250000000000000, 0.367388430000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.753775680000000, 0.250000000000000, 0.132611570000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.207140940000000, 0.250000000000000, 0.547618970000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.707140940000000, 0.250000000000000, 0.952381030000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.792859060000000, 0.750000000000000, 0.452381030000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.246224320000000, 0.750000000000000, 0.867388430000000 ] mass: 63.546000 - symbol: Br # 21 coordinates: [ 0.537574180000000, 0.750000000000000, 0.012240250000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.668950000000000, 0.250000000000000, 0.294676890000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.294351640000000, 0.250000000000000, 0.712571280000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.168950000000000, 0.250000000000000, 0.205323110000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.037574180000000, 0.750000000000000, 0.487759750000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.192311040000000, 0.937679890000000, 0.949700020000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.705648360000000, 0.750000000000000, 0.287428720000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.807688960000000, 0.062320110000000, 0.050299980000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.307688960000000, 0.062320110000000, 0.449700020000000 ] mass: 79.904000 - 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symbol: Br # 40 coordinates: [ 0.192311040000000, 0.562320110000000, 0.949700020000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.105428625347783, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092424426605119, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074747766334736 ] # c*unit_cell: lattice: - [ 9.485090000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.819650570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.378326189999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.406267930000000, 0.750000000000000, 0.450359920000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.544845430000000, 0.512296120000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.093732070000000, 0.250000000000000, 0.950359920000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.044845430000000, 0.512296120000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.455154570000000, 0.487703880000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.044845430000000, 0.987703880000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.544845430000000, 0.987703880000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.955154570000000, 0.487703880000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.955154570000000, 0.012296120000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.906267930000000, 0.750000000000000, 0.049640080000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.593732070000000, 0.250000000000000, 0.549640080000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.455154570000000, 0.012296120000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.746224320000000, 0.750000000000000, 0.632611570000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.292859060000000, 0.750000000000000, 0.047618970000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.253775680000000, 0.250000000000000, 0.367388430000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.753775680000000, 0.250000000000000, 0.132611570000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.207140940000000, 0.250000000000000, 0.547618970000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.707140940000000, 0.250000000000000, 0.952381030000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.792859060000000, 0.750000000000000, 0.452381030000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.246224320000000, 0.750000000000000, 0.867388430000000 ] mass: 63.546000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.537574180000000, 0.750000000000000, 0.012240250000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.668950000000000, 0.250000000000000, 0.294676890000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.294351640000000, 0.250000000000000, 0.712571280000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.168950000000000, 0.250000000000000, 0.205323110000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.037574180000000, 0.750000000000000, 0.487759750000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.192311040000000, 0.937679890000000, 0.949700020000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.705648360000000, 0.750000000000000, 0.287428720000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.807688960000000, 0.062320110000000, 0.050299980000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.307688960000000, 0.062320110000000, 0.449700020000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.831050000000000, 0.750000000000000, 0.794676890000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.962425820000000, 0.250000000000000, 0.512240250000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.807688960000000, 0.437679890000000, 0.050299980000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.462425820000000, 0.250000000000000, 0.987759750000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.331050000000000, 0.750000000000000, 0.705323110000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.692311040000000, 0.562320110000000, 0.550299980000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.692311040000000, 0.937679890000000, 0.550299980000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.307688960000000, 0.437679890000000, 0.449700020000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.794351640000000, 0.250000000000000, 0.787428720000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.205648360000000, 0.750000000000000, 0.212571280000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.192311040000000, 0.562320110000000, 0.949700020000000 ] mass: 79.904000 reduced_to: 40supercell: lattice: - [ 18.970179999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.819650570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.378326189999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.203133965000000, 0.750000000000000, 0.450359920000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.703133965000000, 0.750000000000000, 0.450359920000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.272422715000000, 0.512296120000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.772422715000000, 0.512296120000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.046866035000000, 0.250000000000000, 0.950359920000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.546866035000000, 0.250000000000000, 0.950359920000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.022422715000000, 0.512296120000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.522422715000000, 0.512296120000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.227577285000000, 0.487703880000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.727577285000000, 0.487703880000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.022422715000000, 0.987703880000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.522422715000000, 0.987703880000000, 0.676888450000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.272422715000000, 0.987703880000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.772422715000000, 0.987703880000000, 0.823111550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.477577285000000, 0.487703880000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.977577285000000, 0.487703880000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.477577285000000, 0.012296120000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.977577285000000, 0.012296120000000, 0.323111550000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.453133965000000, 0.750000000000000, 0.049640080000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.953133965000000, 0.750000000000000, 0.049640080000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.296866035000000, 0.250000000000000, 0.549640080000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.796866035000000, 0.250000000000000, 0.549640080000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.227577285000000, 0.012296120000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.727577285000000, 0.012296120000000, 0.176888450000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.373112160000000, 0.750000000000000, 0.632611570000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.873112160000000, 0.750000000000000, 0.632611570000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.146429530000000, 0.750000000000000, 0.047618970000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.646429530000000, 0.750000000000000, 0.047618970000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.126887840000000, 0.250000000000000, 0.367388430000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.626887840000000, 0.250000000000000, 0.367388430000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.376887840000000, 0.250000000000000, 0.132611570000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.876887840000000, 0.250000000000000, 0.132611570000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.103570470000000, 0.250000000000000, 0.547618970000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.603570470000000, 0.250000000000000, 0.547618970000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.353570470000000, 0.250000000000000, 0.952381030000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.853570470000000, 0.250000000000000, 0.952381030000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.396429530000000, 0.750000000000000, 0.452381030000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.896429530000000, 0.750000000000000, 0.452381030000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.123112160000000, 0.750000000000000, 0.867388430000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.623112160000000, 0.750000000000000, 0.867388430000000 ] mass: 63.546000 reduced_to: 39 - symbol: Br # 41 coordinates: [ 0.268787090000000, 0.750000000000000, 0.012240250000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.768787090000000, 0.750000000000000, 0.012240250000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.334475000000000, 0.250000000000000, 0.294676890000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.834475000000000, 0.250000000000000, 0.294676890000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.147175820000000, 0.250000000000000, 0.712571280000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.647175820000000, 0.250000000000000, 0.712571280000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.084475000000000, 0.250000000000000, 0.205323110000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.584475000000000, 0.250000000000000, 0.205323110000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 49 coordinates: [ 0.018787090000000, 0.750000000000000, 0.487759750000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.518787090000000, 0.750000000000000, 0.487759750000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.096155520000000, 0.937679890000000, 0.949700020000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.596155520000000, 0.937679890000000, 0.949700020000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.352824180000000, 0.750000000000000, 0.287428720000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.852824180000000, 0.750000000000000, 0.287428720000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.403844480000000, 0.062320110000000, 0.050299980000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.903844480000000, 0.062320110000000, 0.050299980000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.153844480000000, 0.062320110000000, 0.449700020000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.653844480000000, 0.062320110000000, 0.449700020000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.415525000000000, 0.750000000000000, 0.794676890000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.915525000000000, 0.750000000000000, 0.794676890000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 61 coordinates: [ 0.481212910000000, 0.250000000000000, 0.512240250000000 ] mass: 79.904000 reduced_to: 61 - 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