# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8068f7b-e252-4e6b-98a4-6febdd138cf5/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 Na3Sr4Al5F26 / P4_2/n (86) / materials id 667386](https://mdr.nims.go.jp/datasets/42d5f880-4078-4945-82d4-6644f0a9d84a) ## 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: "P4_2/n" number: 86 Hall_symbol: "P 4n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.254657650000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 10.254657650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.320445950000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245448280000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745448280000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252390660000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254551720000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247609340000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747609340000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754551720000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752390660000000 ] mass: 22.989769 - symbol: Sr # 13 coordinates: [ 0.038729560000000, 0.746050930000000, 0.946115580000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.253949070000000, 0.038729560000000, 0.053884420000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.538729560000000, 0.246050930000000, 0.553884420000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.532201700000000, 0.246072220000000, 0.923006230000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.032201700000000, 0.746072220000000, 0.576993770000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.246050930000000, 0.461270440000000, 0.446115580000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.246072220000000, 0.467798300000000, 0.076993770000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.461270440000000, 0.753949070000000, 0.553884420000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.467798300000000, 0.753927780000000, 0.923006230000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.746050930000000, 0.961270440000000, 0.053884420000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.753927780000000, 0.532201700000000, 0.076993770000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.753949070000000, 0.538729560000000, 0.446115580000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.253927780000000, 0.032201700000000, 0.423006230000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.961270440000000, 0.253949070000000, 0.946115580000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.746072220000000, 0.967798300000000, 0.423006230000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.967798300000000, 0.253927780000000, 0.576993770000000 ] mass: 87.620000 - symbol: Al # 29 coordinates: [ 0.767432300000000, 0.006315350000000, 0.877174100000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.760281560000000, 0.496836060000000, 0.884428400000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.739718440000000, 0.003163940000000, 0.615571600000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.239718440000000, 0.503163940000000, 0.884428400000000 ] mass: 26.981539 - symbol: Al # 33 coordinates: [ 0.003163940000000, 0.260281560000000, 0.384428400000000 ] mass: 26.981539 - symbol: Al # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 35 coordinates: [ 0.232567700000000, 0.993684650000000, 0.877174100000000 ] mass: 26.981539 - symbol: Al # 36 coordinates: [ 0.996836060000000, 0.739718440000000, 0.384428400000000 ] mass: 26.981539 - symbol: Al # 37 coordinates: [ 0.993684650000000, 0.767432300000000, 0.122825900000000 ] mass: 26.981539 - symbol: Al # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 39 coordinates: [ 0.506315350000000, 0.732567700000000, 0.377174100000000 ] mass: 26.981539 - symbol: Al # 40 coordinates: [ 0.260281560000000, 0.996836060000000, 0.615571600000000 ] mass: 26.981539 - symbol: Al # 41 coordinates: [ 0.732567700000000, 0.493684650000000, 0.622825900000000 ] mass: 26.981539 - symbol: Al # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 44 coordinates: [ 0.493684650000000, 0.267432300000000, 0.377174100000000 ] mass: 26.981539 - symbol: Al # 45 coordinates: [ 0.267432300000000, 0.506315350000000, 0.622825900000000 ] mass: 26.981539 - symbol: Al # 46 coordinates: [ 0.503163940000000, 0.760281560000000, 0.115571600000000 ] mass: 26.981539 - symbol: Al # 47 coordinates: [ 0.496836060000000, 0.239718440000000, 0.115571600000000 ] mass: 26.981539 - symbol: Al # 48 coordinates: [ 0.006315350000000, 0.232567700000000, 0.122825900000000 ] mass: 26.981539 - symbol: F # 49 coordinates: [ 0.096302410000000, 0.146525260000000, 0.327971820000000 ] mass: 18.998403 - 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symbol: F # 140 coordinates: [ 0.304545240000000, 0.383354170000000, 0.691187400000000 ] mass: 18.998403 - symbol: F # 141 coordinates: [ 0.361537800000000, 0.083429590000000, 0.922300850000000 ] mass: 18.998403 - symbol: F # 142 coordinates: [ 0.126774770000000, 0.426808510000000, 0.946874710000000 ] mass: 18.998403 - symbol: F # 143 coordinates: [ 0.083429590000000, 0.638462200000000, 0.077699150000000 ] mass: 18.998403 - symbol: F # 144 coordinates: [ 0.396452110000000, 0.111951870000000, 0.154899570000000 ] mass: 18.998403 - symbol: F # 145 coordinates: [ 0.609059070000000, 0.389755480000000, 0.662279620000000 ] mass: 18.998403 - symbol: F # 146 coordinates: [ 0.804545240000000, 0.883354170000000, 0.808812600000000 ] mass: 18.998403 - symbol: F # 147 coordinates: [ 0.627382280000000, 0.587374420000000, 0.919869980000000 ] mass: 18.998403 - symbol: F # 148 coordinates: [ 0.354472620000000, 0.908450250000000, 0.823721520000000 ] mass: 18.998403 - symbol: F # 149 coordinates: [ 0.912625580000000, 0.127382280000000, 0.419869980000000 ] mass: 18.998403 - symbol: F # 150 coordinates: [ 0.596302410000000, 0.646525260000000, 0.172028180000000 ] mass: 18.998403 - symbol: F # 151 coordinates: [ 0.243365880000000, 0.591892880000000, 0.210231190000000 ] mass: 18.998403 - symbol: F # 152 coordinates: [ 0.373225230000000, 0.073191490000000, 0.553125290000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.097516663562142, 0.000000000190190, 0.000000000000000 ] # a* - [ -0.000000000190190, 0.097516663562142, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054583824145394 ] # c*unit_cell: lattice: - [ 10.254657650000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 10.254657650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.320445950000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245448280000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745448280000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.252390660000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254551720000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247609340000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747609340000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754551720000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752390660000000 ] mass: 22.989769 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.038729560000000, 0.746050930000000, 0.946115580000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.253949070000000, 0.038729560000000, 0.053884420000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.538729560000000, 0.246050930000000, 0.553884420000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.532201700000000, 0.246072220000000, 0.923006230000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.032201700000000, 0.746072220000000, 0.576993770000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.246050930000000, 0.461270440000000, 0.446115580000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.246072220000000, 0.467798300000000, 0.076993770000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.461270440000000, 0.753949070000000, 0.553884420000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.467798300000000, 0.753927780000000, 0.923006230000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.746050930000000, 0.961270440000000, 0.053884420000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.753927780000000, 0.532201700000000, 0.076993770000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.753949070000000, 0.538729560000000, 0.446115580000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.253927780000000, 0.032201700000000, 0.423006230000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.961270440000000, 0.253949070000000, 0.946115580000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.746072220000000, 0.967798300000000, 0.423006230000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.967798300000000, 0.253927780000000, 0.576993770000000 ] mass: 87.620000 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.767432300000000, 0.006315350000000, 0.877174100000000 ] mass: 26.981539 reduced_to: 29 - 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