# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5898941e-fa12-4093-9d8e-4155cf2f00f1/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 Ca19(Mg4H27)2 / Im-3 (204) / materials id 734733](https://mdr.nims.go.jp/datasets/1c5bc0b8-5ca0-4af0-b55d-68af58d9af47) ## 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: "Im-3" number: 204 Hall_symbol: "-I 2 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.966069880000000, 0.653782830000000, 0.312287050000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.033930120000000, 0.346217170000000, 0.687712950000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.658504220000000, 0.346217170000000, 0.312287050000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.341495780000000, 0.653782830000000, 0.687712950000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.331856890000000, 0.000000000000000, 0.331856890000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.668143110000000, 0.000000000000000, 0.668143110000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.331856890000000, 0.331856890000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.668143110000000, 0.668143110000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.331856890000000, 0.331856890000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.668143110000000, 0.668143110000000 ] mass: 40.078000 - 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