# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5932b0e9-47b9-47c7-bc9e-a4a9389f386c/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 Pr5AgS8 / I-4 (82) / materials id 34486](https://mdr.nims.go.jp/datasets/aedd61df-ba46-49bc-9e65-ecc875714a12) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.228732695000000, 4.228732695000000, 4.287181215000000 ] # a - [ 4.228732695000000, -4.228732695000000, 4.287181215000000 ] # b - [ 4.228732695000000, 4.228732695000000, -4.287181215000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Pr # 2 coordinates: [ 0.238230510000000, 0.618893150000000, 0.120730660000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.381106850000000, 0.501837510000000, 0.619337360000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.498162490000000, 0.117499850000000, 0.879269340000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.882500150000000, 0.761769490000000, 0.380662640000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: S # 7 coordinates: [ 0.277653120000000, 0.027680200000000, 0.391594780000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.636085420000000, 0.886058340000000, 0.608405220000000 ] mass: 32.065000 - 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[ 0.000000000000000, 0.000000000000000, 8.574362430000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.250696650000000, 0.870034010000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.870034010000000, 0.749303350000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.249303350000000, 0.629965990000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.129965990000000, 0.250696650000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.750696650000000, 0.370034010000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 9 coordinates: [ 0.370034010000000, 0.249303350000000, 0.131803500000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 10 coordinates: [ 0.749303350000000, 0.129965990000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 11 coordinates: [ 0.629965990000000, 0.750696650000000, 0.131803500000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.570810930000000, 0.820783850000000, 0.456869270000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.429189070000000, 0.179216150000000, 0.456869270000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.079423840000000, 0.179406120000000, 0.312528450000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.320593880000000, 0.579423840000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.179406120000000, 0.920576160000000, 0.687471550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.679216150000000, 0.070810930000000, 0.043130730000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.320783850000000, 0.929189070000000, 0.043130730000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.920576160000000, 0.820593880000000, 0.312528450000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.070810930000000, 0.320783850000000, 0.956869270000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.929189070000000, 0.679216150000000, 0.956869270000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.579423840000000, 0.679406120000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.820593880000000, 0.079423840000000, 0.687471550000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.679406120000000, 0.420576160000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.179216150000000, 0.570810930000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.820783850000000, 0.429189070000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.420576160000000, 0.320593880000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.914930779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.914930779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.574362430000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Pr # 9 coordinates: [ 0.125348325000000, 0.435017005000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.625348325000000, 0.435017005000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.125348325000000, 0.935017005000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.625348325000000, 0.935017005000000, 0.368196500000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.435017005000000, 0.374651675000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.935017005000000, 0.374651675000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.435017005000000, 0.874651675000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.935017005000000, 0.874651675000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 17 coordinates: [ 0.124651675000000, 0.314982995000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.624651675000000, 0.314982995000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 19 coordinates: [ 0.124651675000000, 0.814982995000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 20 coordinates: [ 0.624651675000000, 0.814982995000000, 0.868196500000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 21 coordinates: [ 0.064982995000000, 0.125348325000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.564982995000000, 0.125348325000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 23 coordinates: [ 0.064982995000000, 0.625348325000000, 0.631803500000000 ] mass: 140.907650 reduced_to: 21 - 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symbol: S # 96 coordinates: [ 0.910296940000000, 0.539711920000000, 0.687471550000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.339703060000000, 0.210288080000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.839703060000000, 0.210288080000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.339703060000000, 0.710288080000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.839703060000000, 0.710288080000000, 0.187471550000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.089608075000000, 0.285405465000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.589608075000000, 0.285405465000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.089608075000000, 0.785405465000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.589608075000000, 0.785405465000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.410391925000000, 0.214594535000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.910391925000000, 0.214594535000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.410391925000000, 0.714594535000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.910391925000000, 0.714594535000000, 0.543130730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.210288080000000, 0.160296940000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.710288080000000, 0.160296940000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.210288080000000, 0.660296940000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.710288080000000, 0.660296940000000, 0.812528450000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ag) - 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