# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4c13782-0ff8-4817-8ad5-906ddae2a28a/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 Rb5Ti6AgSe27 / P31c (159) / materials id 16001](https://mdr.nims.go.jp/datasets/585d3bab-cb25-41c5-839e-8857c4e2872f) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.274057760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.637028900000000, 11.495671240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.758654340000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.981714000000000, 0.315887040000000, 0.384776810000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.019858070000000, 0.347892980000000, 0.624150090000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.328034890000000, 0.980141930000000, 0.624150090000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.652107020000000, 0.671965110000000, 0.624150090000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.671965110000000, 0.652107020000000, 0.124150090000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.347892980000000, 0.019858070000000, 0.124150090000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.980141930000000, 0.328034890000000, 0.124150090000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.018286000000000, 0.334173060000000, 0.884776810000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.315887040000000, 0.981714000000000, 0.884776810000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.665826940000000, 0.684112960000000, 0.884776810000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.684112960000000, 0.665826940000000, 0.384776810000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.334173060000000, 0.018286000000000, 0.384776810000000 ] mass: 47.867000 - symbol: Se # 13 coordinates: [ 0.843896170000000, 0.182148750000000, 0.004139120000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.512215690000000, 0.698081770000000, 0.342343060000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.185866080000000, 0.487784310000000, 0.342343060000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.301918230000000, 0.814133920000000, 0.342343060000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.814133920000000, 0.301918230000000, 0.842343060000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.698081770000000, 0.512215690000000, 0.842343060000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.487784310000000, 0.185866080000000, 0.842343060000000 ] mass: 78.960000 - 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[ 0.000000000000000, 0.086989265709029, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072681526498761 ] # c*unit_cell: lattice: - [ 13.274057760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.637028900000000, 11.495671240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.758654340000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.981714000000000, 0.315887040000000, 0.384776810000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.019858070000000, 0.347892980000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.328034890000000, 0.980141930000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.652107020000000, 0.671965110000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.671965110000000, 0.652107020000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.347892980000000, 0.019858070000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.980141930000000, 0.328034890000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.018286000000000, 0.334173060000000, 0.884776810000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.315887040000000, 0.981714000000000, 0.884776810000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.665826940000000, 0.684112960000000, 0.884776810000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.684112960000000, 0.665826940000000, 0.384776810000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.334173060000000, 0.018286000000000, 0.384776810000000 ] mass: 47.867000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.843896170000000, 0.182148750000000, 0.004139120000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.512215690000000, 0.698081770000000, 0.342343060000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.185866080000000, 0.487784310000000, 0.342343060000000 ] mass: 78.960000 reduced_to: 15 - 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symbol: Se # 61 coordinates: [ 0.641083400000000, 0.804895290000000, 0.012875010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.163811900000000, 0.358916600000000, 0.012875010000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.195104710000000, 0.836188100000000, 0.012875010000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.836188100000000, 0.195104710000000, 0.512875010000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.804895290000000, 0.641083400000000, 0.512875010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.800193950000000, 0.694699120000000, 0.751296270000000 ] mass: 78.960000 reduced_to: 66 - symbol: Rb # 67 coordinates: [ 0.656619590000000, 0.032615010000000, 0.264432050000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 68 coordinates: [ 0.375995410000000, 0.343380410000000, 0.264432050000000 ] mass: 85.467800 reduced_to: 68 - symbol: Rb # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.938046920000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.438046920000000 ] mass: 85.467800 reduced_to: 70 - symbol: Rb # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.569571400000000 ] mass: 85.467800 reduced_to: 71 - symbol: Rb # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069571400000000 ] mass: 85.467800 reduced_to: 72 - symbol: Rb # 73 coordinates: [ 0.967384990000000, 0.624004590000000, 0.264432050000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.032615010000000, 0.656619590000000, 0.764432050000000 ] mass: 85.467800 reduced_to: 74 - symbol: Rb # 75 coordinates: [ 0.624004590000000, 0.967384990000000, 0.764432050000000 ] mass: 85.467800 reduced_to: 75 - symbol: Rb # 76 coordinates: [ 0.343380410000000, 0.375995410000000, 0.764432050000000 ] mass: 85.467800 reduced_to: 76 - symbol: Ag # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009806060000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.509806060000000 ] mass: 107.868200 reduced_to: 78supercell: lattice: - [ 13.274057760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.637028900000000, 11.495671240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.758654340000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.981714000000000, 0.315887040000000, 0.384776810000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.019858070000000, 0.347892980000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.328034890000000, 0.980141930000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.652107020000000, 0.671965110000000, 0.624150090000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.671965110000000, 0.652107020000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.347892980000000, 0.019858070000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.980141930000000, 0.328034890000000, 0.124150090000000 ] mass: 47.867000 reduced_to: 7 - 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