# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b15f400f-889c-4866-b8d7-99bf7b5b2bbc/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 Cs2Pt / P6_3/mmc (194) / materials id 13548](https://mdr.nims.go.jp/datasets/b137bab7-9cec-4aa0-8f2e-29949be62a03) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.649507210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.824753600000000, 4.892616770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.612689040000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Pt # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 195.084000 - symbol: Pt # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.177006588863173, 0.102194801395607, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204389603152997, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131359627950861 ] # c*unit_cell: lattice: - [ 5.649507210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.824753600000000, 4.892616770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.612689040000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Pt # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 5 - symbol: Pt # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 6supercell: lattice: - [ 16.948521630000002, 0.000000000000000, 0.000000000000000 ] # a - [ -8.474260800000000, 14.677850310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.225378080000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Pt # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 91 - symbol: Pt # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 91born_effective_charge:- # 1 (Cs) - [ 0.972507310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.972507310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159771750000000 ]- # 2 (Cs) - [ 0.972507310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.972507310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159771750000000 ]- # 3 (Cs) - [ 1.580662820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.580662820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.153329360000000 ]- # 4 (Cs) - [ 1.580662820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.580662820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.153329360000000 ]- # 5 (Pt) - [ -2.553170140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.553170140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.313101110000000 ]- # 6 (Pt) - [ -2.553170140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.553170140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.313101110000000 ]dielectric_constant: - [ 7.877710340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.877710340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.668400770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0273955700000000, -0.0001808800000000, 0.0000000000000000 ] - [ 0.0010551400000000, -0.0004197200000000, 0.0000000000000000 ] - [ 0.0010387400000000, 0.0004201900000000, 0.0000000000000000 ] - [ -0.0000067000000000, -0.0010160700000000, 0.0000000000000000 ] - [ -0.0000013600000000, 0.0010374600000000, 0.0000000000000000 ] - [ 0.0000503900000000, 0.0000017700000000, 0.0000000000000000 ] - 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