# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2eb3ae70-7fd0-41a9-929a-b875a46fe59d/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 KNaSe / Pnma (62) / materials id 28595](https://mdr.nims.go.jp/datasets/417248bd-bb4a-4bcd-8b35-845553ea92bf) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.031875350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.782259450000000, 0.000000000000000 ] # b - 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symbol: Se # 10 coordinates: [ 0.220513630000000, 0.250000000000000, 0.607416410000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.279486370000000, 0.750000000000000, 0.107416410000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.720513630000000, 0.250000000000000, 0.892583590000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.124503924229850, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.209106178879525, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115289758164237 ] # c*unit_cell: lattice: - [ 8.031875350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.782259450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.673797360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.145871270000000, 0.750000000000000, 0.426247510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.854128730000000, 0.250000000000000, 0.573752490000000 ] mass: 22.989769 reduced_to: 2 - 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symbol: Se # 97 coordinates: [ 0.389743185000000, 0.250000000000000, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.889743185000000, 0.250000000000000, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.389743185000000, 0.583333333333333, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.889743185000000, 0.583333333333333, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.389743185000000, 0.916666666666667, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.889743185000000, 0.916666666666667, 0.196291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.389743185000000, 0.250000000000000, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.889743185000000, 0.250000000000000, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.389743185000000, 0.583333333333333, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.889743185000000, 0.583333333333333, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.389743185000000, 0.916666666666667, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.889743185000000, 0.916666666666667, 0.696291795000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.110256815000000, 0.083333333333333, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.610256815000000, 0.083333333333333, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.110256815000000, 0.416666666666667, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.610256815000000, 0.416666666666667, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.110256815000000, 0.750000000000000, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.610256815000000, 0.750000000000000, 0.303708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.110256815000000, 0.083333333333333, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.610256815000000, 0.083333333333333, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.110256815000000, 0.416666666666667, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.610256815000000, 0.416666666666667, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.110256815000000, 0.750000000000000, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.610256815000000, 0.750000000000000, 0.803708205000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.139743185000000, 0.250000000000000, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.639743185000000, 0.250000000000000, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.139743185000000, 0.583333333333333, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.639743185000000, 0.583333333333333, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.139743185000000, 0.916666666666667, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.639743185000000, 0.916666666666667, 0.053708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.139743185000000, 0.250000000000000, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.639743185000000, 0.250000000000000, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 129 coordinates: [ 0.139743185000000, 0.583333333333333, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 130 coordinates: [ 0.639743185000000, 0.583333333333333, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 131 coordinates: [ 0.139743185000000, 0.916666666666667, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 132 coordinates: [ 0.639743185000000, 0.916666666666667, 0.553708205000000 ] mass: 78.960000 reduced_to: 121 - 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