# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52f28861-e9b7-45db-b836-52b09a598724/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 Li5BiO4 / Pbca (61) / materials id 769040](https://mdr.nims.go.jp/datasets/492d3ba7-bc7c-47dd-93ce-73355dc2626a) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.134465210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.517328550000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.172010050000000, 0.389727700000000, 0.913645820000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.327989950000000, 0.889727700000000, 0.913645820000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.327989950000000, 0.610272300000000, 0.413645820000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.362581520000000, 0.155119830000000, 0.643709670000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.362581520000000, 0.344880170000000, 0.143709670000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.373445080000000, 0.144260690000000, 0.905355660000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.373445080000000, 0.355739310000000, 0.405355660000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.380474160000000, 0.635565330000000, 0.850502790000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.380474160000000, 0.864434670000000, 0.350502790000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.382206800000000, 0.078986940000000, 0.140611970000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.382206800000000, 0.421013060000000, 0.640611970000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.617793200000000, 0.578986940000000, 0.359388030000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.617793200000000, 0.921013060000000, 0.859388030000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.619525840000000, 0.135565330000000, 0.649497210000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.619525840000000, 0.364434670000000, 0.149497210000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.626554920000000, 0.644260690000000, 0.594644340000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.626554920000000, 0.855739310000000, 0.094644340000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.637418480000000, 0.655119830000000, 0.856290330000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.637418480000000, 0.844880170000000, 0.356290330000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.672010050000000, 0.110272300000000, 0.086354180000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.672010050000000, 0.389727700000000, 0.586354180000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.827989950000000, 0.610272300000000, 0.086354180000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.827989950000000, 0.889727700000000, 0.586354180000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.862581520000000, 0.344880170000000, 0.356290330000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.862581520000000, 0.155119830000000, 0.856290330000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.873445080000000, 0.144260690000000, 0.594644340000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.873445080000000, 0.355739310000000, 0.094644340000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.880474160000000, 0.635565330000000, 0.649497210000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.880474160000000, 0.864434670000000, 0.149497210000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.882206800000000, 0.078986940000000, 0.359388030000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.882206800000000, 0.421013060000000, 0.859388030000000 ] mass: 6.941000 - symbol: Bi # 41 coordinates: [ 0.071072810000000, 0.149895440000000, 0.144277950000000 ] mass: 208.980400 - symbol: Bi # 42 coordinates: [ 0.071072810000000, 0.350104560000000, 0.644277950000000 ] mass: 208.980400 - symbol: Bi # 43 coordinates: [ 0.428927190000000, 0.649895440000000, 0.144277950000000 ] mass: 208.980400 - symbol: Bi # 44 coordinates: [ 0.428927190000000, 0.850104560000000, 0.644277950000000 ] mass: 208.980400 - symbol: Bi # 45 coordinates: [ 0.571072810000000, 0.149895440000000, 0.355722050000000 ] mass: 208.980400 - symbol: Bi # 46 coordinates: [ 0.571072810000000, 0.350104560000000, 0.855722050000000 ] mass: 208.980400 - symbol: Bi # 47 coordinates: [ 0.928927190000000, 0.649895440000000, 0.355722050000000 ] mass: 208.980400 - symbol: Bi # 48 coordinates: [ 0.928927190000000, 0.850104560000000, 0.855722050000000 ] mass: 208.980400 - symbol: O # 49 coordinates: [ 0.999595920000000, 0.222829750000000, 0.448682390000000 ] mass: 15.999400 - 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symbol: O # 80 coordinates: [ 0.000404080000000, 0.777170250000000, 0.551317610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109475484005921, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105071501393109, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102075059488400 ] # c*unit_cell: lattice: - [ 9.134465210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.517328550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.796712390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.117793200000000, 0.578986940000000, 0.140611970000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.117793200000000, 0.921013060000000, 0.640611970000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.119525840000000, 0.135565330000000, 0.850502790000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.119525840000000, 0.364434670000000, 0.350502790000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.126554920000000, 0.855739310000000, 0.405355660000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.126554920000000, 0.644260690000000, 0.905355660000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.137418480000000, 0.844880170000000, 0.143709670000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.137418480000000, 0.655119830000000, 0.643709670000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.172010050000000, 0.110272300000000, 0.413645820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.172010050000000, 0.389727700000000, 0.913645820000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.327989950000000, 0.889727700000000, 0.913645820000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.327989950000000, 0.610272300000000, 0.413645820000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.362581520000000, 0.155119830000000, 0.643709670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.362581520000000, 0.344880170000000, 0.143709670000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.373445080000000, 0.144260690000000, 0.905355660000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.373445080000000, 0.355739310000000, 0.405355660000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.380474160000000, 0.635565330000000, 0.850502790000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.380474160000000, 0.864434670000000, 0.350502790000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.382206800000000, 0.078986940000000, 0.140611970000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.382206800000000, 0.421013060000000, 0.640611970000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.617793200000000, 0.578986940000000, 0.359388030000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.617793200000000, 0.921013060000000, 0.859388030000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.619525840000000, 0.135565330000000, 0.649497210000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.619525840000000, 0.364434670000000, 0.149497210000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.626554920000000, 0.644260690000000, 0.594644340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.626554920000000, 0.855739310000000, 0.094644340000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.637418480000000, 0.655119830000000, 0.856290330000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.637418480000000, 0.844880170000000, 0.356290330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.672010050000000, 0.110272300000000, 0.086354180000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.672010050000000, 0.389727700000000, 0.586354180000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.827989950000000, 0.610272300000000, 0.086354180000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.827989950000000, 0.889727700000000, 0.586354180000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.862581520000000, 0.344880170000000, 0.356290330000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.862581520000000, 0.155119830000000, 0.856290330000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.873445080000000, 0.144260690000000, 0.594644340000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.873445080000000, 0.355739310000000, 0.094644340000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.880474160000000, 0.635565330000000, 0.649497210000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.880474160000000, 0.864434670000000, 0.149497210000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.882206800000000, 0.078986940000000, 0.359388030000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.882206800000000, 0.421013060000000, 0.859388030000000 ] mass: 6.941000 reduced_to: 40 - symbol: Bi # 41 coordinates: [ 0.071072810000000, 0.149895440000000, 0.144277950000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.071072810000000, 0.350104560000000, 0.644277950000000 ] mass: 208.980400 reduced_to: 42 - symbol: Bi # 43 coordinates: [ 0.428927190000000, 0.649895440000000, 0.144277950000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 44 coordinates: [ 0.428927190000000, 0.850104560000000, 0.644277950000000 ] mass: 208.980400 reduced_to: 44 - symbol: Bi # 45 coordinates: [ 0.571072810000000, 0.149895440000000, 0.355722050000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.571072810000000, 0.350104560000000, 0.855722050000000 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 47 coordinates: [ 0.928927190000000, 0.649895440000000, 0.355722050000000 ] mass: 208.980400 reduced_to: 47 - symbol: Bi # 48 coordinates: [ 0.928927190000000, 0.850104560000000, 0.855722050000000 ] mass: 208.980400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.999595920000000, 0.222829750000000, 0.448682390000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.999595920000000, 0.277170250000000, 0.948682390000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.021411590000000, 0.957111060000000, 0.267588840000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.021411590000000, 0.542888940000000, 0.767588840000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.220498270000000, 0.032128810000000, 0.011453940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.220498270000000, 0.467871190000000, 0.511453940000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.260214190000000, 0.222816160000000, 0.266974600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.260214190000000, 0.277183840000000, 0.766974600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.239785810000000, 0.722816160000000, 0.266974600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.239785810000000, 0.777183840000000, 0.766974600000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.279501730000000, 0.532128810000000, 0.011453940000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.279501730000000, 0.967871190000000, 0.511453940000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.478588410000000, 0.457111060000000, 0.267588840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.478588410000000, 0.042888940000000, 0.767588840000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.500404080000000, 0.722829750000000, 0.448682390000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500404080000000, 0.777170250000000, 0.948682390000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.499595920000000, 0.222829750000000, 0.051317610000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.499595920000000, 0.277170250000000, 0.551317610000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.521411590000000, 0.957111060000000, 0.232411160000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.521411590000000, 0.542888940000000, 0.732411160000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.720498270000000, 0.032128810000000, 0.488546060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.720498270000000, 0.467871190000000, 0.988546060000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.760214190000000, 0.222816160000000, 0.233025400000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.760214190000000, 0.277183840000000, 0.733025400000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.739785810000000, 0.722816160000000, 0.233025400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.739785810000000, 0.777183840000000, 0.733025400000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.779501730000000, 0.532128810000000, 0.488546060000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.779501730000000, 0.967871190000000, 0.988546060000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.978588410000000, 0.042888940000000, 0.732411160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.978588410000000, 0.457111060000000, 0.232411160000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.000404080000000, 0.722829750000000, 0.051317610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000404080000000, 0.777170250000000, 0.551317610000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 9.134465210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.517328550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.796712390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.117793200000000, 0.578986940000000, 0.140611970000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.117793200000000, 0.921013060000000, 0.640611970000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.119525840000000, 0.135565330000000, 0.850502790000000 ] mass: 6.941000 reduced_to: 3 - 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