# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81adb3ee-1a62-4123-8d1b-fe40089b9691/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 Na4Al3Si3ClO12 / P-43n (218) / materials id 23145](https://mdr.nims.go.jp/datasets/c191b6f9-8353-48db-9ec5-ba9d31d89159) ## 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-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.898521029999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.898521029999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.898521029999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.323761490000000, 0.323761490000000, 0.676238510000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.676238510000000, 0.323761490000000, 0.323761490000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.676238510000000, 0.676238510000000, 0.676238510000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.176238510000000, 0.176238510000000, 0.176238510000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.176238510000000, 0.823761490000000, 0.823761490000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.823761490000000, 0.823761490000000, 0.176238510000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.323761490000000, 0.676238510000000, 0.323761490000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.823761490000000, 0.176238510000000, 0.823761490000000 ] mass: 22.989769 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: O # 23 coordinates: [ 0.361099640000000, 0.065035960000000, 0.648932260000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.861099640000000, 0.851067740000000, 0.434964040000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.648932260000000, 0.361099640000000, 0.065035960000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.434964040000000, 0.138900360000000, 0.148932260000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.138900360000000, 0.851067740000000, 0.565035960000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.065035960000000, 0.351067740000000, 0.638900360000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.638900360000000, 0.934964040000000, 0.648932260000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.138900360000000, 0.148932260000000, 0.434964040000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.565035960000000, 0.861099640000000, 0.148932260000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.648932260000000, 0.638900360000000, 0.934964040000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.361099640000000, 0.934964040000000, 0.351067740000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.148932260000000, 0.565035960000000, 0.861099640000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.351067740000000, 0.638900360000000, 0.065035960000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.148932260000000, 0.434964040000000, 0.138900360000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.065035960000000, 0.648932260000000, 0.361099640000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.565035960000000, 0.138900360000000, 0.851067740000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.934964040000000, 0.648932260000000, 0.638900360000000 ] mass: 15.999400 - 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[ 0.000000000000000, 8.898521029999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.898521029999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.323761490000000, 0.323761490000000, 0.676238510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.676238510000000, 0.323761490000000, 0.323761490000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.676238510000000, 0.676238510000000, 0.676238510000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.176238510000000, 0.176238510000000, 0.176238510000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.176238510000000, 0.823761490000000, 0.823761490000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.823761490000000, 0.823761490000000, 0.176238510000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.323761490000000, 0.676238510000000, 0.323761490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.823761490000000, 0.176238510000000, 0.823761490000000 ] mass: 22.989769 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.361099640000000, 0.065035960000000, 0.648932260000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.861099640000000, 0.851067740000000, 0.434964040000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.648932260000000, 0.361099640000000, 0.065035960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.434964040000000, 0.138900360000000, 0.148932260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.138900360000000, 0.851067740000000, 0.565035960000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.065035960000000, 0.351067740000000, 0.638900360000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.638900360000000, 0.934964040000000, 0.648932260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.138900360000000, 0.148932260000000, 0.434964040000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.565035960000000, 0.861099640000000, 0.148932260000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.648932260000000, 0.638900360000000, 0.934964040000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.361099640000000, 0.934964040000000, 0.351067740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.148932260000000, 0.565035960000000, 0.861099640000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.351067740000000, 0.638900360000000, 0.065035960000000 ] mass: 15.999400 reduced_to: 35 - 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symbol: Na # 6 coordinates: [ 0.823761490000000, 0.823761490000000, 0.176238510000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.323761490000000, 0.676238510000000, 0.323761490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.823761490000000, 0.176238510000000, 0.823761490000000 ] mass: 22.989769 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.361099640000000, 0.065035960000000, 0.648932260000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.861099640000000, 0.851067740000000, 0.434964040000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.648932260000000, 0.361099640000000, 0.065035960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.434964040000000, 0.138900360000000, 0.148932260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.138900360000000, 0.851067740000000, 0.565035960000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.065035960000000, 0.351067740000000, 0.638900360000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.638900360000000, 0.934964040000000, 0.648932260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.138900360000000, 0.148932260000000, 0.434964040000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.565035960000000, 0.861099640000000, 0.148932260000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.648932260000000, 0.638900360000000, 0.934964040000000 ] mass: 15.999400 reduced_to: 32 - 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