# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b2fbf86-c994-4276-b2e6-d0a1ae3186ea/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 Na2Ca3Al2F14 / I2_13 (199) / materials id 555730](https://mdr.nims.go.jp/datasets/47ba3351-ef85-4549-8f94-22cfa695ec26) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"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: - 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symbol: Ca # 9 coordinates: [ 0.466775910000000, 0.716775910000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.466775910000000, 0.716775910000000 ] mass: 40.078000 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.495360700000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.495360700000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.495360700000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.004639300000000, 0.004639300000000, 0.004639300000000 ] mass: 26.981539 - symbol: F # 15 coordinates: [ 0.580704200000000, 0.580704200000000, 0.580704200000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.669831230000000, 0.981837850000000, 0.425327940000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.244503290000000, 0.074672060000000, 0.056509910000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.550068620000000, 0.321687220000000, 0.000627960000000 ] mass: 18.998403 - 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symbol: F # 83 coordinates: [ 0.113170570000000, 0.131332720000000, 0.943339340000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 84 coordinates: [ 0.886123280000000, 0.885495320000000, 0.064436060000000 ] mass: 18.998403 reduced_to: 56supercell: lattice: - [ 10.201791620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.201791620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.201791620000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333983580000000, 0.833983580000000, 0.666016420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333983580000000, 0.166016420000000, 0.833983580000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.166016420000000, 0.833983580000000, 0.333983580000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666016420000000, 0.666016420000000, 0.666016420000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.833983580000000, 0.333983580000000, 0.166016420000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Ca # 15 coordinates: [ 0.283224090000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.783224090000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 17 coordinates: [ 0.750000000000000, 0.283224090000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.716775910000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.716775910000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 20 coordinates: [ 0.216775910000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Al # 21 coordinates: [ 0.497680350000000, 0.997680350000000, 0.502319650000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.002319650000000, 0.997680350000000, 0.497680350000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.497680350000000, 0.002319650000000, 0.997680350000000 ] mass: 26.981539 reduced_to: 23 - 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