# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/500320c5-c731-402b-978f-c2664bcb12a2/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 Na4H6Ru / R-3c (167) / materials id 643001](https://mdr.nims.go.jp/datasets/59d78122-b9f1-49aa-aabd-b38031baf2b6) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.466792436666672, 2.578903813333330, 3.730500779999996 ] # a - [ -4.466792433333329, 2.578903813333330, 3.730500779999996 ] # b - [ -0.000000003333329, -5.157807626666669, 3.730500779999996 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000010000003, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.750000010000001, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.624818770000000, 0.875181230000001, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.875181230000000, 0.250000000000001, 0.624818770000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.624818770000001, 0.875181230000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.124818770000000, 0.750000000000000, 0.375181220000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.375181220000000, 0.124818770000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.375181220000000, 0.124818770000000, 0.750000000000000 ] mass: 22.989769 - symbol: H # 9 coordinates: [ 0.554515910000000, 0.240461980000000, 0.440605360000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.240461990000000, 0.440605350000000, 0.554515910000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.440605360000000, 0.554515900000000, 0.240461990000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.054515910000000, 0.940605360000001, 0.740461990000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.940605370000000, 0.740461980000001, 0.054515910000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.740461990000000, 0.054515900000001, 0.940605370000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.445484090000000, 0.759538020000001, 0.559394630000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.759538010000000, 0.559394640000001, 0.445484090000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.559394630000000, 0.445484100000001, 0.759538010000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.945484090000000, 0.059394640000000, 0.259538000000000 ] mass: 1.007940 - 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symbol: Ru # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 101.070000 reduced_to: 62supercell: lattice: - [ 8.933584870000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.466792430000000, 7.736711440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.191502340000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.374818770000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.625181230000000, 0.625181230000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.374818770000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - 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