# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/636277f3-5c58-4540-a068-7b1b62a3755b/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 ZnCl2 / I-42d (122) / materials id 22909](https://mdr.nims.go.jp/datasets/895a240d-1c84-4c07-8b23-cc78ca8ac964) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.752018520000000, 2.752018520000000, 5.012061550000000 ] # a - [ 2.752018520000000, -2.752018520000000, 5.012061550000000 ] # b - [ 2.752018520000000, 2.752018520000000, -5.012061550000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.375000000000000, 0.360040770000000, 0.485040770000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.110040770000000, 0.625000000000000, 0.985040770000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.639959230000000, 0.125000000000000, 0.014959230000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.875000000000000, 0.889959230000000, 0.514959230000000 ] mass: 35.453000 - symbol: Zn # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.181684823836142, 0.099759349523551 ] # a* - [ 0.181684823836142, 0.000000000000000, 0.099759349523551 ] # b* - [ 0.181684823836142, 0.181684823836142, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.504037040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.504037040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.024123100000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.735040770000000, 0.750000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.250000000000000, 0.735040770000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.750000000000000, 0.264959230000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.264959230000000, 0.250000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.235040770000000, 0.250000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.235040770000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.764959230000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 8 coordinates: [ 0.764959230000000, 0.750000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 10supercell: lattice: - [ 11.008074080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.008074080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.048246200000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.367520385000000, 0.375000000000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 56 coordinates: [ 0.625000000000000, 0.882479615000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 57 coordinates: [ 0.382479615000000, 0.375000000000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.882479615000000, 0.375000000000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.382479615000000, 0.875000000000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.882479615000000, 0.875000000000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.382479615000000, 0.375000000000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 62 coordinates: [ 0.882479615000000, 0.375000000000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 63 coordinates: [ 0.382479615000000, 0.875000000000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 64 coordinates: [ 0.882479615000000, 0.875000000000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73born_effective_charge:- # 1 (Cl) - [ -0.760856180000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.108251040000000, -0.551961500000000 ] - [ 0.000000000000000, -0.564733740000000, -1.047165750000000 ]- # 2 (Cl) - [ -1.108251040000000, -0.000000000000000, -0.551961500000000 ] - [ 0.000000000000000, -0.760856180000000, -0.000000000000000 ] - [ -0.564733740000000, -0.000000000000000, -1.047165750000000 ]- # 3 (Cl) - [ -1.108251040000000, -0.000000000000000, 0.551961500000000 ] - [ -0.000000000000000, -0.760856180000000, 0.000000000000000 ] - [ 0.564733740000000, 0.000000000000000, -1.047165750000000 ]- # 4 (Cl) - [ -0.760856180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.108251040000000, 0.551961500000000 ] - [ -0.000000000000000, 0.564733740000000, -1.047165750000000 ]- # 5 (Zn) - [ 1.869107230000000, 0.307161670000000, -0.000000000000000 ] - [ -0.307161670000000, 1.869107230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.094331490000000 ]- # 6 (Zn) - [ 1.869107230000000, -0.307161670000000, -0.000000000000000 ] - [ 0.307161670000000, 1.869107230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.094331490000000 ]dielectric_constant: - [ 2.996994170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.996994170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.113110250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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