# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a62fced3-9a13-490e-bda1-fbd5b8c5a772/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 Ba13Dy8Zn4Pt4O37 / I4/m (87) / materials id 555356](https://mdr.nims.go.jp/datasets/0ec540ed-d459-4867-9085-e49c77de8866) ## 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: "I4/m" number: 87 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -9.305429015000000, 9.305429004999999, 2.848971545000000 ] # a - [ 9.305429015000000, -9.305429004999999, 2.848971545000000 ] # b - [ 9.305429004999999, 9.305429015000000, -2.848971545000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.072292550000000, 0.203401490000000, 0.275694040000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.608179570000000, 0.983277370000000, 0.591456940000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.435485010000000, 0.637129440000000, 0.072614450000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.016722630000000, 0.608179570000000, 0.624902200000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.391820430000000, 0.016722630000000, 0.408543060000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.564514990000000, 0.362870560000000, 0.927385550000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.362870560000000, 0.435485010000000, 0.798355570000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.637129440000000, 0.564514990000000, 0.201644430000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.203401490000000, 0.927707450000000, 0.131108940000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.983277370000000, 0.391820430000000, 0.375097800000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.796598510000000, 0.072292550000000, 0.868891060000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.927707450000000, 0.796598510000000, 0.724305960000000 ] mass: 137.327000 - symbol: Dy # 14 coordinates: [ 0.237629250000000, 0.692754450000000, 0.930383700000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.378355150000000, 0.816035850000000, 0.194391000000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.183964150000000, 0.378355150000000, 0.562319300000000 ] mass: 162.500000 - symbol: Dy # 17 coordinates: [ 0.762370750000000, 0.307245550000000, 0.069616300000000 ] mass: 162.500000 - symbol: Dy # 18 coordinates: [ 0.307245550000000, 0.237629250000000, 0.544874800000000 ] mass: 162.500000 - symbol: Dy # 19 coordinates: [ 0.816035850000000, 0.621644850000000, 0.437680700000000 ] mass: 162.500000 - symbol: Dy # 20 coordinates: [ 0.621644850000000, 0.183964150000000, 0.805609000000000 ] mass: 162.500000 - symbol: Dy # 21 coordinates: [ 0.692754450000000, 0.762370750000000, 0.455125200000000 ] mass: 162.500000 - symbol: Zn # 22 coordinates: [ 0.898142820000000, 0.219009980000000, 0.117152800000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.219009980000000, 0.101857180000000, 0.320867160000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.101857180000000, 0.780990020000000, 0.882847200000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.780990020000000, 0.898142820000000, 0.679132840000000 ] mass: 65.380000 - symbol: Pt # 26 coordinates: [ 0.799737290000000, 0.462621270000000, 0.262358560000000 ] mass: 195.084000 - symbol: Pt # 27 coordinates: [ 0.537378730000000, 0.799737290000000, 0.337116020000000 ] mass: 195.084000 - symbol: Pt # 28 coordinates: [ 0.462621270000000, 0.200262710000000, 0.662883980000000 ] mass: 195.084000 - 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[ 0.053732073953175, 0.053732074010918, 0.000000000000000 ] # c*unit_cell: lattice: - [ 18.610858019999998, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 18.610858019999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.697943090000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.203401490000000, 0.072292550000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.483277370000000, 0.108179570000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.137129440000000, 0.935485010000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.608179570000000, 0.016722630000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.516722630000000, 0.891820430000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.862870560000000, 0.064514990000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.435485010000000, 0.362870560000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.564514990000000, 0.637129440000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.427707450000000, 0.703401490000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.391820430000000, 0.983277370000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.572292550000000, 0.296598510000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.796598510000000, 0.927707450000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.703401490000000, 0.572292550000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.983277370000000, 0.608179570000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 16 coordinates: [ 0.637129440000000, 0.435485010000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 17 coordinates: [ 0.108179570000000, 0.516722630000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 18 coordinates: [ 0.016722630000000, 0.391820430000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.362870560000000, 0.564514990000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 20 coordinates: [ 0.935485010000000, 0.862870560000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 21 coordinates: [ 0.064514990000000, 0.137129440000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 22 coordinates: [ 0.927707450000000, 0.203401490000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.891820430000000, 0.483277370000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 11 - 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