# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b13fa20-a98f-41da-90db-b2c6ba03e547/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 Ba2ScCl7 / P2_1/c (14) / materials id 669476](https://mdr.nims.go.jp/datasets/93bb44b5-83a5-4324-98dc-5c04d6c0cd5f) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.905681860000000, 0.000000000000000, -0.212890880000000 ] # a - [ 0.000000000000000, 13.243245590000001, 0.000000000000000 ] # b - 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symbol: Cl # 40 coordinates: [ 0.050578300000000, 0.764884100000000, 0.252746310000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.145362490886182, 0.000000000000000, 0.017976892373806 ] # a* - [ 0.000000000000000, 0.075510190700919, 0.000000000000000 ] # b* - [ 0.002529579389435, 0.000000000000000, 0.082053634721466 ] # c*unit_cell: lattice: - [ 6.905681860000000, 0.000000000000000, -0.212890880000000 ] # a - [ 0.000000000000000, 13.243245590000001, 0.000000000000000 ] # b - [ -1.512945770000000, 0.000000000000000, 12.233792200000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.247741170000000, 0.080173740000000, 0.879763170000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.744779660000000, 0.341668730000000, 0.003383710000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.247741170000000, 0.419826260000000, 0.379763170000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.744779660000000, 0.158331270000000, 0.503383710000000 ] mass: 137.327000 reduced_to: 4 - 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