# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4125d91-2a44-457a-a438-5a8430864298/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 CaCl2 / Pbcn (60) / materials id 571642](https://mdr.nims.go.jp/datasets/19910194-7655-4dab-98cc-255dbb035094) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.248075699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.562397170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.855217260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.845857130000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.345857130000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.154142870000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.654142870000000, 0.250000000000000 ] mass: 40.078000 - symbol: Cl # 5 coordinates: [ 0.237492520000000, 0.106866470000000, 0.922431350000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.737492520000000, 0.393133530000000, 0.077568650000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.762507480000000, 0.893133530000000, 0.077568650000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.237492520000000, 0.893133530000000, 0.422431350000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.737492520000000, 0.606866470000000, 0.577568650000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.262507480000000, 0.606866470000000, 0.922431350000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.262507480000000, 0.393133530000000, 0.422431350000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.762507480000000, 0.106866470000000, 0.577568650000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.160049277251875, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132233202980531, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145874297206446 ] # c*unit_cell: lattice: - [ 6.248075700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.562397170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.855217260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.845857130000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.345857130000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.154142870000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.654142870000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.237492520000000, 0.106866470000000, 0.922431350000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.737492520000000, 0.393133530000000, 0.077568650000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.762507480000000, 0.893133530000000, 0.077568650000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.237492520000000, 0.893133530000000, 0.422431350000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.737492520000000, 0.606866470000000, 0.577568650000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.262507480000000, 0.606866470000000, 0.922431350000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.262507480000000, 0.393133530000000, 0.422431350000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.762507480000000, 0.106866470000000, 0.577568650000000 ] mass: 35.453000 reduced_to: 12supercell: lattice: - [ 18.744227100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.124794339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.710434520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.422928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.422928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.422928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.922928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.922928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.922928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.422928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.422928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.666666666666667, 0.422928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.922928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.333333333333333, 0.922928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.666666666666667, 0.922928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.166666666666667, 0.172928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.172928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.833333333333333, 0.172928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.166666666666667, 0.672928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.672928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 18 coordinates: [ 0.833333333333333, 0.672928565000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 19 coordinates: [ 0.166666666666667, 0.172928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.172928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 21 coordinates: [ 0.833333333333333, 0.172928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 22 coordinates: [ 0.166666666666667, 0.672928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.672928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 24 coordinates: [ 0.833333333333333, 0.672928565000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.077071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.333333333333333, 0.077071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.666666666666667, 0.077071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.577071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.333333333333333, 0.577071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.666666666666667, 0.577071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.077071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.333333333333333, 0.077071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 33 coordinates: [ 0.666666666666667, 0.077071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 34 coordinates: [ 0.000000000000000, 0.577071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 35 coordinates: [ 0.333333333333333, 0.577071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 36 coordinates: [ 0.666666666666667, 0.577071435000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.327071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.327071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.327071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.827071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.827071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.827071435000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - 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symbol: Cl # 106 coordinates: [ 0.245830840000000, 0.803433235000000, 0.788784325000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.579164173333333, 0.803433235000000, 0.788784325000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.912497506666667, 0.803433235000000, 0.788784325000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.087502493333333, 0.303433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.420835826666667, 0.303433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.754169160000000, 0.303433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.087502493333333, 0.803433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.420835826666667, 0.803433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.754169160000000, 0.803433235000000, 0.461215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.087502493333333, 0.303433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.420835826666667, 0.303433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.754169160000000, 0.303433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.087502493333333, 0.803433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.420835826666667, 0.803433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.754169160000000, 0.803433235000000, 0.961215675000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 121 coordinates: [ 0.087502493333333, 0.196566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 122 coordinates: [ 0.420835826666667, 0.196566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 123 coordinates: [ 0.754169160000000, 0.196566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 124 coordinates: [ 0.087502493333333, 0.696566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 125 coordinates: [ 0.420835826666667, 0.696566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 126 coordinates: [ 0.754169160000000, 0.696566765000000, 0.211215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 127 coordinates: [ 0.087502493333333, 0.196566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 128 coordinates: [ 0.420835826666667, 0.196566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 129 coordinates: [ 0.754169160000000, 0.196566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 130 coordinates: [ 0.087502493333333, 0.696566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 131 coordinates: [ 0.420835826666667, 0.696566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 132 coordinates: [ 0.754169160000000, 0.696566765000000, 0.711215675000000 ] mass: 35.453000 reduced_to: 121 - 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