# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1bfe57e9-564e-4d8e-81d5-7fbc3b88ed5d/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 Na4AlP2HO9 / Pbcm (57) / materials id 741045](https://mdr.nims.go.jp/datasets/a1d19286-bb7a-406d-927b-6dfc92104482) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.274263930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.716751990000001, 0.000000000000000 ] # b - 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[ 15.274263930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.716751990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.938848150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.130821930000000, 0.890838800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.869178070000000, 0.109161200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.130821930000000, 0.609161200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.869178070000000, 0.390838800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.255438020000000, 0.481877890000000, 0.479551420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.744561980000000, 0.518122110000000, 0.979551420000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.255438020000000, 0.018122110000000, 0.520448580000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.744561980000000, 0.981877890000000, 0.020448580000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.744561980000000, 0.518122110000000, 0.520448580000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.255438020000000, 0.481877890000000, 0.020448580000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.744561980000000, 0.981877890000000, 0.479551420000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.255438020000000, 0.018122110000000, 0.979551420000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.531281960000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.468718040000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.468718040000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.531281960000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.221505140000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.778494860000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.778494860000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.221505140000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.991185360000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.008814640000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.008814640000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.991185360000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.253815460000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.746184540000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.746184540000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.253815460000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.623475920000000, 0.634470860000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.376524080000000, 0.365529140000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.623475920000000, 0.865529140000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.376524080000000, 0.134470860000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 32 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.380481870000000, 0.363804580000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.619518130000000, 0.636195420000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.380481870000000, 0.136195420000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 43 - 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