# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d783744-e308-487a-b1f8-4d603fede0b3/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 Ba2NdAlO5 / P2_1 (4) / materials id 555284](https://mdr.nims.go.jp/datasets/2fe1833f-8025-4099-ab09-de894a9025c5) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.337097950000000, 0.000000000000000, -0.035305320000000 ] # a - [ 0.000000000000000, 6.118821320000000, 0.000000000000000 ] # b - [ -3.536302930000000, 0.000000000000000, 6.676908360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.138602800000000, 0.758093580000000, 0.398368850000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.700930800000000, 0.755121640000000, 0.854733510000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.861397200000000, 0.258093580000000, 0.601631150000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.299069200000000, 0.255121640000000, 0.145266490000000 ] mass: 137.327000 - symbol: Nd # 5 coordinates: [ 0.595409630000000, 0.759810160000000, 0.330495050000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.404590370000000, 0.259810160000000, 0.669504950000000 ] mass: 144.242000 - symbol: Al # 7 coordinates: [ 0.829042840000000, 0.273699220000000, 0.164455230000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.170957160000000, 0.773699220000000, 0.835544770000000 ] mass: 26.981539 - symbol: O # 9 coordinates: [ 0.499426890000000, 0.496791750000000, 0.487531120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.908936550000000, 0.733678970000000, 0.647593760000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.318418720000000, 0.585041890000000, 0.776315760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.779327200000000, 0.240306940000000, 0.911834560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.091063450000000, 0.233678970000000, 0.352406240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.230893590000000, 0.045455890000000, 0.797574600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500573110000000, 0.996791750000000, 0.512468880000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.769106410000000, 0.545455890000000, 0.202425400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.220672800000000, 0.740306940000000, 0.088165440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.681581280000000, 0.085041890000000, 0.223684240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.136641905178399, 0.000000000000000, 0.072369896902876 ] # a* - 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symbol: Al # 7 coordinates: [ 0.829042840000000, 0.273699220000000, 0.164455230000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.170957160000000, 0.773699220000000, 0.835544770000000 ] mass: 26.981539 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.499426890000000, 0.496791750000000, 0.487531120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.908936550000000, 0.733678970000000, 0.647593760000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.318418720000000, 0.585041890000000, 0.776315760000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.779327200000000, 0.240306940000000, 0.911834560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.091063450000000, 0.233678970000000, 0.352406240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.230893590000000, 0.045455890000000, 0.797574600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500573110000000, 0.996791750000000, 0.512468880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.769106410000000, 0.545455890000000, 0.202425400000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.220672800000000, 0.740306940000000, 0.088165440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.681581280000000, 0.085041890000000, 0.223684240000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 14.674195900000001, 0.000000000000000, -0.070610640000000 ] # a - [ 0.000000000000000, 12.237642640000001, 0.000000000000000 ] # b - [ -7.072605860000000, 0.000000000000000, 13.353816719999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.069301400000000, 0.379046790000000, 0.199184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.569301400000000, 0.379046790000000, 0.199184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.069301400000000, 0.879046790000000, 0.199184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.569301400000000, 0.879046790000000, 0.199184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.069301400000000, 0.379046790000000, 0.699184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.569301400000000, 0.379046790000000, 0.699184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.069301400000000, 0.879046790000000, 0.699184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.569301400000000, 0.879046790000000, 0.699184425000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.350465400000000, 0.377560820000000, 0.427366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.850465400000000, 0.377560820000000, 0.427366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.350465400000000, 0.877560820000000, 0.427366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.850465400000000, 0.877560820000000, 0.427366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.350465400000000, 0.377560820000000, 0.927366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.850465400000000, 0.377560820000000, 0.927366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.350465400000000, 0.877560820000000, 0.927366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.850465400000000, 0.877560820000000, 0.927366755000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.430698600000000, 0.129046790000000, 0.300815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.930698600000000, 0.129046790000000, 0.300815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.430698600000000, 0.629046790000000, 0.300815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.930698600000000, 0.629046790000000, 0.300815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.430698600000000, 0.129046790000000, 0.800815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.930698600000000, 0.129046790000000, 0.800815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.430698600000000, 0.629046790000000, 0.800815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.930698600000000, 0.629046790000000, 0.800815575000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.149534600000000, 0.127560820000000, 0.072633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.649534600000000, 0.127560820000000, 0.072633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.149534600000000, 0.627560820000000, 0.072633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.649534600000000, 0.627560820000000, 0.072633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.149534600000000, 0.127560820000000, 0.572633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.649534600000000, 0.127560820000000, 0.572633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.149534600000000, 0.627560820000000, 0.572633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.649534600000000, 0.627560820000000, 0.572633245000000 ] mass: 137.327000 reduced_to: 25 - symbol: Nd # 33 coordinates: [ 0.297704815000000, 0.379905080000000, 0.165247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 34 coordinates: [ 0.797704815000000, 0.379905080000000, 0.165247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 35 coordinates: [ 0.297704815000000, 0.879905080000000, 0.165247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 36 coordinates: [ 0.797704815000000, 0.879905080000000, 0.165247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 37 coordinates: [ 0.297704815000000, 0.379905080000000, 0.665247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 38 coordinates: [ 0.797704815000000, 0.379905080000000, 0.665247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 39 coordinates: [ 0.297704815000000, 0.879905080000000, 0.665247525000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 40 coordinates: [ 0.797704815000000, 0.879905080000000, 0.665247525000000 ] mass: 144.242000 reduced_to: 33 - 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