# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/864c7da5-1688-43c7-b73c-0f0790ed30b1/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 Na5Ga3F14 / P2_1/c (14) / materials id 558924](https://mdr.nims.go.jp/datasets/8c50db2b-fc6c-4465-a3ed-22a0c1ae809c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.304955040000000, 0.000000000000000, -0.009696030000000 ] # a - [ 0.000000000000000, 7.228285720000000, 0.000000000000000 ] # b - [ -7.176032580000000, 0.000000000000000, 10.390868550000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.489775600000000, 0.764510830000000, 0.762978730000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.990738100000000, 0.806660010000000, 0.249983220000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.510224400000000, 0.235489170000000, 0.237021270000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.510224400000000, 0.264510830000000, 0.737021270000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.009261900000000, 0.306660010000000, 0.250016780000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.489775600000000, 0.735489170000000, 0.262978730000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.009261900000000, 0.193339990000000, 0.750016780000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.990738100000000, 0.693339990000000, 0.749983220000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Ga # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: F # 17 coordinates: [ 0.985034050000000, 0.253252990000000, 0.550259210000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.606133030000000, 0.841719270000000, 0.141743240000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.956883080000000, 0.565523640000000, 0.128865690000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.043116920000000, 0.434476360000000, 0.871134310000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.244123180000000, 0.079638230000000, 0.996607080000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.606133030000000, 0.658280730000000, 0.641743240000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.985034050000000, 0.246747010000000, 0.050259210000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.354450550000000, 0.707254850000000, 0.391641040000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.685835000000000, 0.999198020000000, 0.384119140000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.806557780000000, 0.447051820000000, 0.325085020000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.014965950000000, 0.753252990000000, 0.949740790000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.014965950000000, 0.746747010000000, 0.449740790000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.193442220000000, 0.947051820000000, 0.174914980000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.043116920000000, 0.065523640000000, 0.371134310000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.314165000000000, 0.499198020000000, 0.115880860000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.685835000000000, 0.500801980000000, 0.884119140000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.244123180000000, 0.420361770000000, 0.496607080000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.393866970000000, 0.158280730000000, 0.858256760000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.755876820000000, 0.920361770000000, 0.003392920000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.755876820000000, 0.579638230000000, 0.503392920000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.645549450000000, 0.207254850000000, 0.108358960000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.645549450000000, 0.292745150000000, 0.608358960000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.193442220000000, 0.552948180000000, 0.674914980000000 ] mass: 18.998403 - 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symbol: Na # 2 coordinates: [ 0.990738100000000, 0.806660010000000, 0.249983220000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.510224400000000, 0.235489170000000, 0.237021270000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.510224400000000, 0.264510830000000, 0.737021270000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.009261900000000, 0.306660010000000, 0.250016780000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.489775600000000, 0.735489170000000, 0.262978730000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.009261900000000, 0.193339990000000, 0.750016780000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.990738100000000, 0.693339990000000, 0.749983220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.985034050000000, 0.253252990000000, 0.550259210000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.606133030000000, 0.841719270000000, 0.141743240000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.956883080000000, 0.565523640000000, 0.128865690000000 ] mass: 18.998403 reduced_to: 19 - 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[ -7.176032580000000, 0.000000000000000, 10.390868550000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.489775600000000, 0.382255415000000, 0.762978730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.489775600000000, 0.882255415000000, 0.762978730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.990738100000000, 0.403330005000000, 0.249983220000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.990738100000000, 0.903330005000000, 0.249983220000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.510224400000000, 0.117744585000000, 0.237021270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.510224400000000, 0.617744585000000, 0.237021270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.510224400000000, 0.132255415000000, 0.737021270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.510224400000000, 0.632255415000000, 0.737021270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.009261900000000, 0.153330005000000, 0.250016780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.009261900000000, 0.653330005000000, 0.250016780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.489775600000000, 0.367744585000000, 0.262978730000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.489775600000000, 0.867744585000000, 0.262978730000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.009261900000000, 0.096669995000000, 0.750016780000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.009261900000000, 0.596669995000000, 0.750016780000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.990738100000000, 0.346669995000000, 0.749983220000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.990738100000000, 0.846669995000000, 0.749983220000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.985034050000000, 0.126626495000000, 0.550259210000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.985034050000000, 0.626626495000000, 0.550259210000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.606133030000000, 0.420859635000000, 0.141743240000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.606133030000000, 0.920859635000000, 0.141743240000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.956883080000000, 0.282761820000000, 0.128865690000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.956883080000000, 0.782761820000000, 0.128865690000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.043116920000000, 0.217238180000000, 0.871134310000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.043116920000000, 0.717238180000000, 0.871134310000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.244123180000000, 0.039819115000000, 0.996607080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.244123180000000, 0.539819115000000, 0.996607080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.606133030000000, 0.329140365000000, 0.641743240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.606133030000000, 0.829140365000000, 0.641743240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.985034050000000, 0.123373505000000, 0.050259210000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.985034050000000, 0.623373505000000, 0.050259210000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.354450550000000, 0.353627425000000, 0.391641040000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.354450550000000, 0.853627425000000, 0.391641040000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.685835000000000, 0.499599010000000, 0.384119140000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.685835000000000, 0.999599010000000, 0.384119140000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.806557780000000, 0.223525910000000, 0.325085020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.806557780000000, 0.723525910000000, 0.325085020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.014965950000000, 0.376626495000000, 0.949740790000000 ] mass: 18.998403 reduced_to: 53 - 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symbol: F # 63 coordinates: [ 0.685835000000000, 0.250400990000000, 0.884119140000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.685835000000000, 0.750400990000000, 0.884119140000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 65 coordinates: [ 0.244123180000000, 0.210180885000000, 0.496607080000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.244123180000000, 0.710180885000000, 0.496607080000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.393866970000000, 0.079140365000000, 0.858256760000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.393866970000000, 0.579140365000000, 0.858256760000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.755876820000000, 0.460180885000000, 0.003392920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.755876820000000, 0.960180885000000, 0.003392920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.755876820000000, 0.289819115000000, 0.503392920000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.755876820000000, 0.789819115000000, 0.503392920000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 73 coordinates: [ 0.645549450000000, 0.103627425000000, 0.108358960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.645549450000000, 0.603627425000000, 0.108358960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.645549450000000, 0.146372575000000, 0.608358960000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.645549450000000, 0.646372575000000, 0.608358960000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 77 coordinates: [ 0.193442220000000, 0.276474090000000, 0.674914980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.193442220000000, 0.776474090000000, 0.674914980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.393866970000000, 0.170859635000000, 0.358256760000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.393866970000000, 0.670859635000000, 0.358256760000000 ] mass: 18.998403 reduced_to: 79 - 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