# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25e42508-3e88-499a-88e1-16bc0fb0303a/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 Ho2Sn3(PbS4)3 / Pmc2_1 (26) / materials id 559287](https://mdr.nims.go.jp/datasets/85829f23-af84-434c-95ac-6890fd77f8a6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.872031390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.032686760000001, 0.000000000000000 ] # b - 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symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.909987110000000, 0.175892920000000 ] mass: 118.710000 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.738038200000000, 0.286182250000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.083496720000000, 0.990187100000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.916503280000000, 0.490187100000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.000000000000000, 0.261961800000000, 0.786182250000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.619478550000000, 0.924376070000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.380521450000000, 0.424376070000000 ] mass: 207.200000 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.362477680000000, 0.893214390000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.677346830000000, 0.097116220000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.500000000000000, 0.637522320000000, 0.393214390000000 ] mass: 32.065000 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.263714540000000, 0.046532640000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.258262369097168, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.049918416435120, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087515713741768 ] # c*unit_cell: lattice: - [ 3.872031390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.032686760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.426519389999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.892686910000000, 0.867121040000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.107313090000000, 0.367121040000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.588104730000000, 0.551254470000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.411895270000000, 0.051254470000000 ] mass: 164.930320 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.090012890000000, 0.675892920000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.750066970000000, 0.692381140000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.571713960000000, 0.203570280000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.249933030000000, 0.192381140000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.428286040000000, 0.703570280000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.909987110000000, 0.175892920000000 ] mass: 118.710000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.738038200000000, 0.286182250000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.083496720000000, 0.990187100000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.916503280000000, 0.490187100000000 ] mass: 207.200000 reduced_to: 13 - 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[ 11.616094170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.032686760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.426519389999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.892686910000000, 0.867121040000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.333333333333333, 0.892686910000000, 0.867121040000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.666666666666667, 0.892686910000000, 0.867121040000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.107313090000000, 0.367121040000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.333333333333333, 0.107313090000000, 0.367121040000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 6 coordinates: [ 0.666666666666667, 0.107313090000000, 0.367121040000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 7 coordinates: [ 0.000000000000000, 0.588104730000000, 0.551254470000000 ] mass: 164.930320 reduced_to: 7 - 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