# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/601c3048-9f4a-4690-ad31-e429bfe02545/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 Cs2ZnFe(CN)6 / Fm-3m (225) / materials id 570545](https://mdr.nims.go.jp/datasets/125958b0-eb07-4bf3-87b8-1bb446dc6d15) ## 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, 5.146527885000000, 5.146527885000000 ] # a - [ 5.146527885000000, 0.000000000000000, 5.146527885000000 ] # b - [ 5.146527885000000, 5.146527885000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Fe # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: C # 5 coordinates: [ 0.679974500000000, 0.320025500000000, 0.679974500000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.679974500000000, 0.679974500000000, 0.320025500000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.320025500000000, 0.679974500000000, 0.320025500000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.679974500000000, 0.320025500000000, 0.320025500000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.320025500000000, 0.320025500000000, 0.679974500000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.320025500000000, 0.679974500000000, 0.679974500000000 ] mass: 12.010700 - symbol: N # 11 coordinates: [ 0.205450770000000, 0.205450770000000, 0.794549230000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.205450770000000, 0.794549230000000, 0.794549230000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.794549230000000, 0.205450770000000, 0.205450770000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.794549230000000, 0.205450770000000, 0.794549230000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.205450770000000, 0.794549230000000, 0.205450770000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.794549230000000, 0.794549230000000, 0.205450770000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.097152878828713, 0.097152878828713, 0.097152878828713 ] # a* - [ 0.097152878828713, -0.097152878828713, 0.097152878828713 ] # b* - [ 0.097152878828713, 0.097152878828713, -0.097152878828713 ] # c*unit_cell: lattice: - [ 10.293055770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.293055770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.293055770000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Fe # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 13 - symbol: Fe # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 13 - symbol: Fe # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 13 - symbol: Fe # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.179974500000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679974500000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.820025500000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.820025500000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320025500000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.179974500000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.000000000000000, 0.679974500000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179974500000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.320025500000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 26 coordinates: [ 0.820025500000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820025500000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 28 coordinates: [ 0.179974500000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 29 coordinates: [ 0.500000000000000, 0.179974500000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.179974500000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 31 coordinates: [ 0.500000000000000, 0.820025500000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 32 coordinates: [ 0.320025500000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820025500000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 34 coordinates: [ 0.679974500000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 35 coordinates: [ 0.500000000000000, 0.679974500000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679974500000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 37 coordinates: [ 0.500000000000000, 0.320025500000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 38 coordinates: [ 0.320025500000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.320025500000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 40 coordinates: [ 0.679974500000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: N # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205450770000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.794549230000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.205450770000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.000000000000000, 0.794549230000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.000000000000000, 0.205450770000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.794549230000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.705450770000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.794549230000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 49 coordinates: [ 0.205450770000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 50 coordinates: [ 0.000000000000000, 0.294549230000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 51 coordinates: [ 0.000000000000000, 0.705450770000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.294549230000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.705450770000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 54 coordinates: [ 0.294549230000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 55 coordinates: [ 0.705450770000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 56 coordinates: [ 0.500000000000000, 0.794549230000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 57 coordinates: [ 0.500000000000000, 0.205450770000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.294549230000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.205450770000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 60 coordinates: [ 0.294549230000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 61 coordinates: [ 0.705450770000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 62 coordinates: [ 0.500000000000000, 0.294549230000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 63 coordinates: [ 0.500000000000000, 0.705450770000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.794549230000000 ] mass: 14.006700 reduced_to: 46supercell: lattice: - [ 10.293055770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.293055770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.293055770000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - 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