# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d880f265-ef8c-49e6-9a64-3ccb60d4f1b8/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 BaNa2Nd2Si4CO15 / Pnma (62) / materials id 559586](https://mdr.nims.go.jp/datasets/c3ad69f9-f482-49bc-a7ba-fbfc6f1d275b) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.041162150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.475169890000000, 0.000000000000000 ] # b - 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symbol: O # 100 coordinates: [ 0.276736950000000, 0.400065890000000, 0.449406320000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.071219176113567, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074210567151521, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143362006293704 ] # c*unit_cell: lattice: - [ 14.041162150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.475169890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.975348810000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.140744070000000, 0.250000000000000, 0.409227420000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.359255930000000, 0.750000000000000, 0.909227420000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.640744070000000, 0.250000000000000, 0.090772580000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.859255930000000, 0.750000000000000, 0.590772580000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.470571000000000, 0.962699570000000, 0.765989550000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.529429000000000, 0.037300430000000, 0.234010450000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.029429000000000, 0.462699570000000, 0.265989550000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.470571000000000, 0.537300430000000, 0.765989550000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.970571000000000, 0.537300430000000, 0.734010450000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.529429000000000, 0.462699570000000, 0.234010450000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.029429000000000, 0.037300430000000, 0.265989550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.970571000000000, 0.962699570000000, 0.734010450000000 ] mass: 22.989769 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.712839860000000, 0.942748550000000, 0.879979850000000 ] mass: 144.242000 reduced_to: 13 - 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symbol: Si # 23 coordinates: [ 0.574329200000000, 0.136977290000000, 0.617945950000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.074329200000000, 0.136977290000000, 0.882054050000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.425670800000000, 0.863022710000000, 0.382054050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.349796860000000, 0.366992660000000, 0.618623250000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.650203140000000, 0.633007340000000, 0.381376750000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.425670800000000, 0.636977290000000, 0.382054050000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.849796860000000, 0.133007340000000, 0.881376750000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.150203140000000, 0.633007340000000, 0.118623250000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.925670800000000, 0.636977290000000, 0.117945950000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.849796860000000, 0.366992660000000, 0.881376750000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.925670800000000, 0.863022710000000, 0.117945950000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.574329200000000, 0.363022710000000, 0.617945950000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.349796860000000, 0.133007340000000, 0.618623250000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.074329200000000, 0.363022710000000, 0.882054050000000 ] mass: 28.085500 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.600311520000000, 0.750000000000000, 0.877154910000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.100311520000000, 0.750000000000000, 0.622845090000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.899688480000000, 0.250000000000000, 0.377154910000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.399688480000000, 0.250000000000000, 0.122845090000000 ] mass: 12.010700 reduced_to: 40 - 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