# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/141e7d53-a91f-4ca1-a61f-fa72770afb5c/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 Ho2S3 / R-3c (167) / materials id 978093](https://mdr.nims.go.jp/datasets/add2088a-9b18-45fa-b61a-c39840810211) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 13.577664179999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.788832100000000, 11.758602099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.176616060000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.316224160000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.316224160000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.316224160000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.316224160000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.183775840000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.183775840000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.183775840000000 ] mass: 164.930320 reduced_to: 5 - 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symbol: Ho # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.482890820000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.482890820000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.482890820000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350442510000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.350442510000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350442510000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.350442510000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.982890820000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.982890820000000 ] mass: 164.930320 reduced_to: 1 - 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symbol: S # 107 coordinates: [ 0.317096505000000, 0.983763170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 108 coordinates: [ 0.817096505000000, 0.983763170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 109 coordinates: [ 0.349570165000000, 0.349570165000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 110 coordinates: [ 0.849570165000000, 0.349570165000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 111 coordinates: [ 0.349570165000000, 0.849570165000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 112 coordinates: [ 0.849570165000000, 0.849570165000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 113 coordinates: [ 0.000000000000000, 0.150429835000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 114 coordinates: [ 0.500000000000000, 0.150429835000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.650429835000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - 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