# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79473ffb-ec72-4fec-b3bb-174ba8386490/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 Rb3Cu5O4 / P2_1/c (14) / materials id 8198](https://mdr.nims.go.jp/datasets/796e34f4-24be-4027-bf7c-8fced07414fd) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.881560620000000, 0.000000000000000, 0.000286480000000 ] # a - [ 0.000000000000000, 7.230934070000000, 0.000000000000000 ] # b - 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symbol: Cu # 38 coordinates: [ 0.961557150000000, 0.597416135000000, 0.119729170000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.038442850000000, 0.347416135000000, 0.380270830000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.038442850000000, 0.847416135000000, 0.380270830000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.799374920000000, 0.471583900000000, 0.865661760000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.799374920000000, 0.971583900000000, 0.865661760000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.200625080000000, 0.221583900000000, 0.634338240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.200625080000000, 0.721583900000000, 0.634338240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.200625080000000, 0.028416100000000, 0.134338240000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.200625080000000, 0.528416100000000, 0.134338240000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.799374920000000, 0.278416100000000, 0.365661760000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.799374920000000, 0.778416100000000, 0.365661760000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 49 coordinates: [ 0.563833310000000, 0.413184770000000, 0.743085220000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.563833310000000, 0.913184770000000, 0.743085220000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.436166690000000, 0.163184770000000, 0.756914780000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.436166690000000, 0.663184770000000, 0.756914780000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 53 coordinates: [ 0.436166690000000, 0.086815230000000, 0.256914780000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.436166690000000, 0.586815230000000, 0.256914780000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.563833310000000, 0.336815230000000, 0.243085220000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.563833310000000, 0.836815230000000, 0.243085220000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.931660320000000, 0.026367310000000, 0.734927170000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.931660320000000, 0.526367310000000, 0.734927170000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.068339680000000, 0.276367310000000, 0.765072830000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 60 coordinates: [ 0.068339680000000, 0.776367310000000, 0.765072830000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 61 coordinates: [ 0.068339680000000, 0.473632690000000, 0.265072830000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.068339680000000, 0.973632690000000, 0.265072830000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.931660320000000, 0.223632690000000, 0.234927170000000 ] mass: 63.546000 reduced_to: 63 - symbol: Cu # 64 coordinates: [ 0.931660320000000, 0.723632690000000, 0.234927170000000 ] mass: 63.546000 reduced_to: 63 - 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