# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ad51ce3-9341-43c1-ba8a-3434231e1fcb/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 Na4Al4H10O13 / P-42_1m (113) / materials id 758693](https://mdr.nims.go.jp/datasets/58ac50a3-4070-49f6-854b-829f39362c0b) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.417861000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.417861000000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.322923900000000, 0.588714470000000, 0.052990230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.309351840000000, 0.433846410000000, 0.495794860000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.336385010000000, 0.163614990000000, 0.526778850000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.382321200000000, 0.882321200000000, 0.215460680000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.411285530000000, 0.322923900000000, 0.947009770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.433846410000000, 0.690648160000000, 0.504205140000000 ] mass: 15.999400 reduced_to: 62supercell: lattice: - [ 10.417861000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.417861000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.688773619999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.601639880000000, 0.898360120000000, 0.049957300000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 11 coordinates: [ 0.192671260000000, 0.307328740000000, 0.088307675000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.192671260000000, 0.307328740000000, 0.588307675000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.307328740000000, 0.807328740000000, 0.411692325000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.307328740000000, 0.807328740000000, 0.911692325000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.398360120000000, 0.101639880000000, 0.049957300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.398360120000000, 0.101639880000000, 0.549957300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Al # 17 coordinates: [ 0.592065260000000, 0.688782590000000, 0.305556970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.592065260000000, 0.688782590000000, 0.805556970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.688782590000000, 0.407934740000000, 0.194443030000000 ] mass: 26.981539 reduced_to: 19 - 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symbol: Al # 29 coordinates: [ 0.311217410000000, 0.592065260000000, 0.194443030000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.311217410000000, 0.592065260000000, 0.694443030000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.407934740000000, 0.311217410000000, 0.305556970000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.407934740000000, 0.311217410000000, 0.805556970000000 ] mass: 26.981539 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.503623680000000, 0.649859010000000, 0.005366270000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.503623680000000, 0.649859010000000, 0.505366270000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.555922320000000, 0.944077680000000, 0.313776550000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.555922320000000, 0.944077680000000, 0.813776550000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.587054700000000, 0.192827800000000, 0.162553335000000 ] mass: 1.007940 reduced_to: 37 - 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