# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e6d63ea-95b7-4191-bac6-ecc768950437/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 In2GaBiS6 / P2_1/m (11) / materials id 556231](https://mdr.nims.go.jp/datasets/00b027d9-5715-45e6-8425-adcf608f9f6c) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.129857520000000, 0.000000000000000, -0.041680320000000 ] # a - [ 0.000000000000000, 3.793079109999999, 0.000000000000000 ] # b - 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symbol: S # 20 coordinates: [ 0.494122920000000, 0.250000000000000, 0.224544010000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.090018642778907, 0.000000000000000, 0.045457143155723 ] # a* - [ 0.000000000000000, 0.263638055257962, 0.000000000000000 ] # b* - [ 0.000342844027226, 0.000000000000000, 0.091549325307672 ] # c*unit_cell: lattice: - [ 11.129857520000000, 0.000000000000000, -0.041680320000000 ] # a - [ 0.000000000000000, 3.793079110000000, 0.000000000000000 ] # b - [ -5.526327200000000, 0.000000000000000, 10.943769000000000 ] # c points: - symbol: In # 1 coordinates: [ 0.735840100000000, 0.750000000000000, 0.776560450000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.264159900000000, 0.250000000000000, 0.223439550000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.049795460000000, 0.250000000000000, 0.644650370000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.950204540000000, 0.750000000000000, 0.355349630000000 ] mass: 114.818000 reduced_to: 4 - 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symbol: S # 108 coordinates: [ 0.921498295000000, 0.750000000000000, 0.430796560000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 109 coordinates: [ 0.252938540000000, 0.250000000000000, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.752938540000000, 0.250000000000000, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.252938540000000, 0.583333333333333, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.752938540000000, 0.583333333333333, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.252938540000000, 0.916666666666667, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.752938540000000, 0.916666666666667, 0.775455990000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.247061460000000, 0.083333333333333, 0.224544010000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 116 coordinates: [ 0.747061460000000, 0.083333333333333, 0.224544010000000 ] mass: 32.065000 reduced_to: 115 - 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