# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49348b27-2625-4130-a05f-0502094ce008/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 La3SiAgSe7 / P6_3 (173) / materials id 6485](https://mdr.nims.go.jp/datasets/740b9053-ff23-4801-bf01-64af7cd9fe45) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.711003730000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.355501850000000, 9.276001350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.023426490000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672021920000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.172021920000000 ] mass: 28.085500 - symbol: Se # 3 coordinates: [ 0.892175300000000, 0.477897550000000, 0.024558180000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.107824700000000, 0.522102450000000, 0.524558180000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.414277740000000, 0.892175300000000, 0.524558180000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.522102450000000, 0.414277740000000, 0.024558180000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.731306210000000, 0.906347570000000, 0.771342760000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.906347570000000, 0.175041350000000, 0.271342760000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.477897550000000, 0.585722260000000, 0.524558180000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.585722260000000, 0.107824700000000, 0.024558180000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046928880000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546928880000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.268693790000000, 0.093652430000000, 0.271342760000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.093652430000000, 0.824958650000000, 0.771342760000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.175041350000000, 0.268693790000000, 0.771342760000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.824958650000000, 0.731306210000000, 0.271342760000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802062820000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302062820000000 ] mass: 107.868200 - symbol: La # 19 coordinates: [ 0.642536140000000, 0.874259290000000, 0.259144530000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.874259290000000, 0.231723150000000, 0.759144530000000 ] mass: 138.905470 - symbol: La # 21 coordinates: [ 0.768276850000000, 0.642536140000000, 0.759144530000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.231723150000000, 0.357463860000000, 0.259144530000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.125740710000000, 0.768276850000000, 0.259144530000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.357463860000000, 0.125740710000000, 0.759144530000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.093361931924008, 0.053902536262416, 0.000000000000000 ] # a* - [ 0.000000000201298, 0.107805072826779, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166018461694550 ] # c*unit_cell: lattice: - [ 10.711003730000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.355501850000000, 9.276001350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.023426490000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672021920000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.172021920000000 ] mass: 28.085500 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.892175300000000, 0.477897550000000, 0.024558180000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.107824700000000, 0.522102450000000, 0.524558180000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.414277740000000, 0.892175300000000, 0.524558180000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.522102450000000, 0.414277740000000, 0.024558180000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.731306210000000, 0.906347570000000, 0.771342760000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.906347570000000, 0.175041350000000, 0.271342760000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.477897550000000, 0.585722260000000, 0.524558180000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.585722260000000, 0.107824700000000, 0.024558180000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046928880000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546928880000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.268693790000000, 0.093652430000000, 0.271342760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.093652430000000, 0.824958650000000, 0.771342760000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.175041350000000, 0.268693790000000, 0.771342760000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.824958650000000, 0.731306210000000, 0.271342760000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802062820000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302062820000000 ] mass: 107.868200 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.642536140000000, 0.874259290000000, 0.259144530000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.874259290000000, 0.231723150000000, 0.759144530000000 ] mass: 138.905470 reduced_to: 20 - symbol: La # 21 coordinates: [ 0.768276850000000, 0.642536140000000, 0.759144530000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.231723150000000, 0.357463860000000, 0.259144530000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.125740710000000, 0.768276850000000, 0.259144530000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.357463860000000, 0.125740710000000, 0.759144530000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 10.711003730000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.355501850000000, 9.276001350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.046852980000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336010960000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836010960000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086010960000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.586010960000000 ] mass: 28.085500 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.892175300000000, 0.477897550000000, 0.012279090000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.892175300000000, 0.477897550000000, 0.512279090000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.107824700000000, 0.522102450000000, 0.262279090000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.107824700000000, 0.522102450000000, 0.762279090000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.414277740000000, 0.892175300000000, 0.262279090000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.414277740000000, 0.892175300000000, 0.762279090000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.522102450000000, 0.414277740000000, 0.012279090000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.522102450000000, 0.414277740000000, 0.512279090000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.731306210000000, 0.906347570000000, 0.385671380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.731306210000000, 0.906347570000000, 0.885671380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.906347570000000, 0.175041350000000, 0.135671380000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.906347570000000, 0.175041350000000, 0.635671380000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.477897550000000, 0.585722260000000, 0.262279090000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.477897550000000, 0.585722260000000, 0.762279090000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.585722260000000, 0.107824700000000, 0.012279090000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.585722260000000, 0.107824700000000, 0.512279090000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.023464440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.523464440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.273464440000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.773464440000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.268693790000000, 0.093652430000000, 0.135671380000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.268693790000000, 0.093652430000000, 0.635671380000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.093652430000000, 0.824958650000000, 0.385671380000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.093652430000000, 0.824958650000000, 0.885671380000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.175041350000000, 0.268693790000000, 0.385671380000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.175041350000000, 0.268693790000000, 0.885671380000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.824958650000000, 0.731306210000000, 0.135671380000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.824958650000000, 0.731306210000000, 0.635671380000000 ] mass: 78.960000 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.401031410000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.901031410000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.151031410000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651031410000000 ] mass: 107.868200 reduced_to: 35 - symbol: La # 37 coordinates: [ 0.642536140000000, 0.874259290000000, 0.129572265000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.642536140000000, 0.874259290000000, 0.629572265000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.874259290000000, 0.231723150000000, 0.379572265000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 40 coordinates: [ 0.874259290000000, 0.231723150000000, 0.879572265000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 41 coordinates: [ 0.768276850000000, 0.642536140000000, 0.379572265000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.768276850000000, 0.642536140000000, 0.879572265000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.231723150000000, 0.357463860000000, 0.129572265000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.231723150000000, 0.357463860000000, 0.629572265000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.125740710000000, 0.768276850000000, 0.129572265000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.125740710000000, 0.768276850000000, 0.629572265000000 ] mass: 138.905470 reduced_to: 45 - 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