# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/123bb5ee-5440-42f3-9b3e-1c9f9617adeb/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 GeSe / Pnma (62) / materials id 700](https://mdr.nims.go.jp/datasets/837bff96-3dba-42f5-8b79-e2cd8b39fccc) ## 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, 3 ]primitive_cell: lattice: - [ 10.763226220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.871343630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.233096810000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.120845560000000, 0.250000000000000, 0.102837690000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.879154440000000, 0.750000000000000, 0.897162310000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.379154440000000, 0.750000000000000, 0.602837690000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.620845560000000, 0.250000000000000, 0.397162310000000 ] mass: 72.640000 - symbol: Se # 5 coordinates: [ 0.855753910000000, 0.250000000000000, 0.495586330000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.144246090000000, 0.750000000000000, 0.504413670000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.644246090000000, 0.750000000000000, 0.995586330000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.355753910000000, 0.250000000000000, 0.004413670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.092908945659975, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258308250461352, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.236233671206778 ] # c*unit_cell: lattice: - [ 10.763226220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.871343630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.233096810000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.120845560000000, 0.250000000000000, 0.102837690000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.879154440000000, 0.750000000000000, 0.897162310000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.379154440000000, 0.750000000000000, 0.602837690000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.620845560000000, 0.250000000000000, 0.397162310000000 ] mass: 72.640000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.855753910000000, 0.250000000000000, 0.495586330000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.144246090000000, 0.750000000000000, 0.504413670000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.644246090000000, 0.750000000000000, 0.995586330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.355753910000000, 0.250000000000000, 0.004413670000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 21.526452440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.614030890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.699290430000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.060422780000000, 0.083333333333333, 0.034279230000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.560422780000000, 0.083333333333333, 0.034279230000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.060422780000000, 0.416666666666667, 0.034279230000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.560422780000000, 0.416666666666667, 0.034279230000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.060422780000000, 0.750000000000000, 0.034279230000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Se # 114 coordinates: [ 0.822123045000000, 0.916666666666667, 0.331862110000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.322123045000000, 0.250000000000000, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.822123045000000, 0.250000000000000, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.322123045000000, 0.583333333333333, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.822123045000000, 0.583333333333333, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.322123045000000, 0.916666666666667, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.822123045000000, 0.916666666666667, 0.665195443333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.322123045000000, 0.250000000000000, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 122 coordinates: [ 0.822123045000000, 0.250000000000000, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 123 coordinates: [ 0.322123045000000, 0.583333333333333, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 124 coordinates: [ 0.822123045000000, 0.583333333333333, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 125 coordinates: [ 0.322123045000000, 0.916666666666667, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 126 coordinates: [ 0.822123045000000, 0.916666666666667, 0.998528776666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 127 coordinates: [ 0.177876955000000, 0.083333333333333, 0.001471223333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.677876955000000, 0.083333333333333, 0.001471223333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.177876955000000, 0.416666666666667, 0.001471223333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.677876955000000, 0.416666666666667, 0.001471223333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.177876955000000, 0.750000000000000, 0.001471223333333 ] mass: 78.960000 reduced_to: 127 - 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