# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40c2be9e-1615-4798-b7bb-3dc89186c16d/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 Cd3PCl3 / P-3m1 (164) / materials id 29415](https://mdr.nims.go.jp/datasets/239617bd-4495-4eae-9f38-0f2b2f5f0a7e) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.619129360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.809564680000000, 6.598359580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.055488260000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.147777220000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.852222780000000 ] mass: 30.973762 - symbol: Cl # 3 coordinates: [ 0.830165140000000, 0.169834860000000, 0.697349420000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.339669710000000, 0.169834860000000, 0.697349420000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.169834860000000, 0.830165140000000, 0.302650580000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.660330290000000, 0.830165140000000, 0.302650580000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.169834860000000, 0.339669710000000, 0.302650580000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.830165140000000, 0.660330290000000, 0.697349420000000 ] mass: 35.453000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493870710000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506129290000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.131248591899482, 0.075776409869436, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151552819738872, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141733635313284 ] # c*unit_cell: lattice: - [ 7.619129360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.809564680000000, 6.598359580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.055488260000000 ] # c points: - 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