# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08c2684f-8686-40f1-9628-7c8840ee0b1c/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 PtI2 / P2_1/c (14) / materials id 28319](https://mdr.nims.go.jp/datasets/e97e55c8-805b-46e6-83c0-32edf2ede8dd) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.714951940000000, 0.000000000000000, -0.153824230000000 ] # a - [ 0.000000000000000, 8.464607490000001, 0.000000000000000 ] # b - 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symbol: Pt # 10 coordinates: [ 0.238966680000000, 0.873156050000000, 0.003272370000000 ] mass: 195.084000 - symbol: Pt # 11 coordinates: [ 0.238966680000000, 0.626843950000000, 0.503272370000000 ] mass: 195.084000 - symbol: Pt # 12 coordinates: [ 0.761033320000000, 0.126843950000000, 0.996727630000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.149751154008580, 0.000000000000000, 0.036221875624901 ] # a* - [ 0.000000000000000, 0.118138968780465, 0.000000000000000 ] # b* - [ 0.003460301917317, 0.000000000000000, 0.151053972918790 ] # c*unit_cell: lattice: - [ 6.714951940000000, 0.000000000000000, -0.153824230000000 ] # a - [ 0.000000000000000, 8.464607490000001, 0.000000000000000 ] # b - [ -1.610206930000000, 0.000000000000000, 6.657036440000000 ] # c points: - symbol: I # 1 coordinates: [ 0.537729720000000, 0.163507630000000, 0.253132110000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.462270280000000, 0.663507630000000, 0.246867890000000 ] mass: 126.904470 reduced_to: 2 - 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symbol: Pt # 106 coordinates: [ 0.253677773333333, 0.686578025000000, 0.748363815000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.587011106666667, 0.686578025000000, 0.748363815000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.920344440000000, 0.686578025000000, 0.748363815000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.079655560000000, 0.436578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 110 coordinates: [ 0.412988893333333, 0.436578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 111 coordinates: [ 0.746322226666667, 0.436578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 112 coordinates: [ 0.079655560000000, 0.936578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 113 coordinates: [ 0.412988893333333, 0.936578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 114 coordinates: [ 0.746322226666667, 0.936578025000000, 0.001636185000000 ] mass: 195.084000 reduced_to: 109 - 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symbol: Pt # 123 coordinates: [ 0.746322226666667, 0.313421975000000, 0.251636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 124 coordinates: [ 0.079655560000000, 0.813421975000000, 0.251636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 125 coordinates: [ 0.412988893333333, 0.813421975000000, 0.251636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 126 coordinates: [ 0.746322226666667, 0.813421975000000, 0.251636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 127 coordinates: [ 0.079655560000000, 0.313421975000000, 0.751636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 128 coordinates: [ 0.412988893333333, 0.313421975000000, 0.751636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 129 coordinates: [ 0.746322226666667, 0.313421975000000, 0.751636185000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 130 coordinates: [ 0.079655560000000, 0.813421975000000, 0.751636185000000 ] mass: 195.084000 reduced_to: 121 - 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