# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f046d22-aabc-4c29-9e5c-0adc6c888a43/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 K3Nb3(BO6)2 / P-62m (189) / materials id 15248](https://mdr.nims.go.jp/datasets/7967aeb7-30b5-4a68-a77a-7eece57acb02) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.880976950000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.440488480000000, 7.691151650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.931059240000000 ] # c points: - symbol: B # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 10.811000 - symbol: O # 3 coordinates: [ 0.313869550000000, 0.810492450000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.810492450000000, 0.313869550000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.503377110000000, 0.189507550000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.686130450000000, 0.496622890000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.496622890000000, 0.686130450000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.189507550000000, 0.503377110000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.265866120000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.734133880000000, 0.734133880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.265866120000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.822260440000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.177739560000000, 0.177739560000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.822260440000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.595996620000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.404003380000000, 0.404003380000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.595996620000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Nb # 18 coordinates: [ 0.000000000000000, 0.247109840000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 19 coordinates: [ 0.752890160000000, 0.752890160000000, 0.000000000000000 ] mass: 92.906380 - 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symbol: O # 5 coordinates: [ 0.503377110000000, 0.189507550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.686130450000000, 0.496622890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.496622890000000, 0.686130450000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.189507550000000, 0.503377110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.265866120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.734133880000000, 0.734133880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.265866120000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.822260440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.177739560000000, 0.177739560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.822260440000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.595996620000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.404003380000000, 0.404003380000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.595996620000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.000000000000000, 0.247109840000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 18 - symbol: Nb # 19 coordinates: [ 0.752890160000000, 0.752890160000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 20 coordinates: [ 0.247109840000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 20supercell: lattice: - [ 8.880976950000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.440488480000000, 7.691151650000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.313869550000000, 0.810492450000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.810492450000000, 0.313869550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.810492450000000, 0.313869550000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.810492450000000, 0.313869550000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.503377110000000, 0.189507550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.503377110000000, 0.189507550000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.503377110000000, 0.189507550000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.686130450000000, 0.496622890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.686130450000000, 0.496622890000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.686130450000000, 0.496622890000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.496622890000000, 0.686130450000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.496622890000000, 0.686130450000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.496622890000000, 0.686130450000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.189507550000000, 0.503377110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.189507550000000, 0.503377110000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.189507550000000, 0.503377110000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.265866120000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.265866120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.265866120000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.734133880000000, 0.734133880000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.734133880000000, 0.734133880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.734133880000000, 0.734133880000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.265866120000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.265866120000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.265866120000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.822260440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.822260440000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.822260440000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.177739560000000, 0.177739560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.177739560000000, 0.177739560000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.177739560000000, 0.177739560000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.822260440000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.822260440000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.822260440000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.595996620000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.000000000000000, 0.595996620000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.595996620000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 46 coordinates: [ 0.404003380000000, 0.404003380000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.404003380000000, 0.404003380000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 48 coordinates: [ 0.404003380000000, 0.404003380000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 46 - symbol: K # 49 coordinates: [ 0.595996620000000, 0.000000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.595996620000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.595996620000000, 0.000000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: Nb # 52 coordinates: [ 0.000000000000000, 0.247109840000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 52 - symbol: Nb # 53 coordinates: [ 0.000000000000000, 0.247109840000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 52 - 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