# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32c2b1e0-24a9-4cba-9e80-1c259fab590c/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 Cs2LiIr(CN)6 / Fm-3m (225) / materials id 574653](https://mdr.nims.go.jp/datasets/21f51cc2-070e-4d24-985b-b69867f6e72b) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.336300480000000, 5.336300480000000 ] # a - [ 5.336300480000000, 0.000000000000000, 5.336300480000000 ] # b - [ 5.336300480000000, 5.336300480000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ir # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 - symbol: C # 5 coordinates: [ 0.812632080000000, 0.187367920000000, 0.187367920000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.187367920000000, 0.812632080000000, 0.187367920000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.187367920000000, 0.187367920000000, 0.812632080000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.187367920000000, 0.812632080000000, 0.812632080000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.812632080000000, 0.812632080000000, 0.187367920000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.812632080000000, 0.187367920000000, 0.812632080000000 ] mass: 12.010700 - symbol: N # 11 coordinates: [ 0.297247490000000, 0.702752510000000, 0.702752510000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.702752510000000, 0.702752510000000, 0.297247490000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.297247490000000, 0.297247490000000, 0.702752510000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.297247490000000, 0.702752510000000, 0.297247490000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.702752510000000, 0.297247490000000, 0.297247490000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.702752510000000, 0.297247490000000, 0.702752510000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.093697872125822, 0.093697872125822, 0.093697872125822 ] # a* - [ 0.093697872125822, -0.093697872125822, 0.093697872125822 ] # b* - [ 0.093697872125822, 0.093697872125822, -0.093697872125822 ] # c*unit_cell: lattice: - [ 10.672600960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.672600960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.672600960000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Ir # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.187367920000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.500000000000000, 0.187367920000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187367920000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.812632080000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.812632080000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.500000000000000, 0.812632080000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.187367920000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 24 coordinates: [ 0.500000000000000, 0.687367920000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 18 - 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symbol: N # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297247490000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 62 coordinates: [ 0.000000000000000, 0.797247490000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 63 coordinates: [ 0.797247490000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 64 coordinates: [ 0.000000000000000, 0.202752510000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 46supercell: lattice: - [ 10.672600960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.672600960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.672600960000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Ir # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.187367920000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.500000000000000, 0.187367920000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187367920000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.812632080000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.812632080000000 ] mass: 12.010700 reduced_to: 21 - 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