# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e0698e0-8105-4616-afe4-c2cb5e952328/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 K2NaTiOF5 / I4mm (107) / materials id 42190](https://mdr.nims.go.jp/datasets/a1a05a81-5e45-4acc-92ba-c809ebe72a0f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4mm" number: 107 Hall_symbol: "I 4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.222405010000000, 0.222405010000000, 0.000000000000000 ] mass: 15.999400 - symbol: Ti # 10 coordinates: [ 0.019024590000000, 0.019024590000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.169894538305136, 0.119027979714366 ] # a* - [ 0.169894538305136, 0.000000000000000, 0.119027979714366 ] # b* - [ 0.169894538305136, 0.169894538305136, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.886004400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.886004400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.401385980000001 ] # c points: - symbol: F # 1 coordinates: [ 0.230830450000000, 0.769169550000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.769169550000000, 0.769169550000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.230830450000000, 0.230830450000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 3 - 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symbol: K # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.257097040000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.257097040000000 ] mass: 39.098300 reduced_to: 12 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000658660000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500658700000000 ] mass: 22.989769 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.722405010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222405400000000 ] mass: 15.999400 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.519024590000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.019024160000000 ] mass: 47.867000 reduced_to: 19supercell: lattice: - [ 11.772008800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.772008800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.401385980000001 ] # c points: - symbol: F # 1 coordinates: [ 0.115415225000000, 0.384584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.615415225000000, 0.384584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.115415225000000, 0.884584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.615415225000000, 0.884584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.384584775000000, 0.384584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.884584775000000, 0.384584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.384584775000000, 0.884584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.884584775000000, 0.884584775000000, 0.993697170000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 36 coordinates: [ 0.634584770000000, 0.865415230000000, 0.493697100000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.268929130000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.268929130000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.268929130000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.268929130000000 ] mass: 18.998403 reduced_to: 17 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.757097010000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.757097010000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.757097010000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.757097010000000 ] mass: 39.098300 reduced_to: 41 - 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symbol: K # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.257097040000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.257097040000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.257097040000000 ] mass: 39.098300 reduced_to: 45 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000658660000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000658660000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000658660000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000658660000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500658700000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500658700000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500658700000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500658700000000 ] mass: 22.989769 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.722405010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.722405010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.722405010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.722405010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222405400000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.222405400000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.222405400000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.222405400000000 ] mass: 15.999400 reduced_to: 65 - symbol: Ti # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.519024590000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.519024590000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.519024590000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.519024590000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.019024160000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.019024160000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.019024160000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.019024160000000 ] mass: 47.867000 reduced_to: 73born_effective_charge:- # 1 (F) - [ -1.280617100000000, 0.475329160000000, 0.111827180000000 ] - [ 0.475329160000000, -1.280617100000000, -0.111827180000000 ] - [ 0.176440090000000, -0.176440090000000, -0.792564760000000 ]- # 2 (F) - [ -1.280617100000000, -0.475329160000000, -0.111827180000000 ] - [ -0.475329160000000, -1.280617100000000, -0.111827180000000 ] - [ -0.176440090000000, -0.176440090000000, -0.792564760000000 ]- # 3 (F) - [ -1.280617100000000, -0.475329160000000, 0.111827180000000 ] - [ -0.475329160000000, -1.280617100000000, 0.111827180000000 ] - [ 0.176440090000000, 0.176440090000000, -0.792564760000000 ]- # 4 (F) - [ -1.280617100000000, 0.475329160000000, -0.111827180000000 ] - [ 0.475329160000000, -1.280617100000000, 0.111827180000000 ] - [ -0.176440090000000, 0.176440090000000, -0.792564760000000 ]- # 5 (F) - [ -0.928944190000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.928944190000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.757242640000000 ]- # 6 (K) - [ 1.205223410000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.206065960000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.154733910000000 ]- # 7 (K) - [ 1.206065960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.205223410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.154733910000000 ]- # 8 (Na) - [ 1.198243170000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.198243170000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.256957740000000 ]- # 9 (O) - [ -1.054933160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.054933160000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.459367420000000 ]- # 10 (Ti) - [ 3.496813220000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.496813220000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.820443570000001 ]dielectric_constant: - [ 2.274133120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.274133120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.437838980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0831181200000000, 0.0610460200000000, 0.0097691900000000 ] - [ 0.0023977700000000, -0.0005214600000000, -0.0002107200000000 ] - [ -0.0003703900000000, -0.0005175100000000, -0.0000540100000000 ] - [ 0.0007806900000000, -0.0005683800000000, -0.0001876400000000 ] - [ 0.0068292300000000, 0.0019962400000000, 0.0001350000000000 ] - [ 0.0145023200000000, 0.0009337600000000, 0.0004517800000000 ] - [ 0.0000259600000000, -0.0002195900000000, -0.0000870700000000 ] - [ -0.0005777100000000, -0.0010523100000000, -0.0001858100000000 ] - [ -0.0020221200000000, -0.0019731700000000, -0.0000063200000000 ] - [ 0.0007800800000000, 0.0002200900000000, -0.0001264500000000 ] - [ -0.0075373800000000, -0.0009797100000000, 0.0009862900000000 ] - 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