# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82b18958-0d2f-4324-8223-ecc5af14b58f/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 Cd3(ClO)2 / P2_1/c (14) / materials id 29297](https://mdr.nims.go.jp/datasets/e7b96f4e-8c58-4fbe-91fd-1b4ab0b91949) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.404744700000000, 0.000000000000000, 0.018626070000000 ] # a - [ 0.000000000000000, 6.723812370000000, 0.000000000000000 ] # b - 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symbol: Cd # 10 coordinates: [ 0.411866360000000, 0.624256670000000, 0.266455090000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.411866360000000, 0.875743330000000, 0.766455090000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.588133640000000, 0.375743330000000, 0.733544910000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.155913564205973, 0.000000000000000, 0.075884284429654 ] # a* - [ 0.000000000000000, 0.148725149509191, 0.000000000000000 ] # b* - [ -0.000487579882491, 0.000000000000000, 0.167658806619481 ] # c*unit_cell: lattice: - [ 6.404744700000000, 0.000000000000000, 0.018626070000000 ] # a - [ 0.000000000000000, 6.723812370000000, 0.000000000000000 ] # b - [ -2.898860360000000, 0.000000000000000, 5.956063950000000 ] # c points: - 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