# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a351483-d9c7-4917-a5a2-05dcb3f1b08a/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 Ca(LaS2)2 / I-42d (122) / materials id 35421](https://mdr.nims.go.jp/datasets/ab7a9beb-e335-45e1-8e75-504c49f810d5) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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: - [ -4.273571200000000, 4.273571200000000, 4.295120405000000 ] # a - [ 4.273571200000000, -4.273571200000000, 4.295120405000000 ] # b - [ 4.273571200000000, 4.273571200000000, -4.295120405000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: La # 3 coordinates: [ 0.504447530000000, 0.125000000000000, 0.879447530000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.875000000000000, 0.754447530000000, 0.379447530000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.245552470000000, 0.625000000000000, 0.120552470000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.375000000000000, 0.495552470000000, 0.620552470000000 ] mass: 138.905470 - symbol: S # 7 coordinates: [ 0.976107110000000, 0.373048720000000, 0.248037910000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.478069200000000, 0.375010810000000, 0.251962090000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.626951280000000, 0.874989190000000, 0.603058390000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.123048720000000, 0.226107110000000, 0.748037910000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.773892890000000, 0.521930800000000, 0.896941610000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.624989190000000, 0.876951280000000, 0.103058390000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.271930800000000, 0.023892890000000, 0.396941610000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.125010810000000, 0.728069200000000, 0.751962090000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.116998167715095, 0.116411171947111 ] # a* - [ 0.116998167715095, 0.000000000000000, 0.116411171947111 ] # b* - [ 0.116998167715095, 0.116998167715095, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.547142400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.547142400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.590240809999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.250000000000000, 0.629447530000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.129447530000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.750000000000000, 0.370552470000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.870552470000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.750000000000000, 0.129447530000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.629447530000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.250000000000000, 0.870552470000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.370552470000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.822489760000000, 0.425548150000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.574451850000000, 0.677510240000000, 0.800558960000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.425548150000000, 0.177510240000000, 0.449441040000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.925548150000000, 0.822489760000000, 0.300558960000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.822489760000000, 0.074451850000000, 0.699441040000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.177510240000000, 0.925548150000000, 0.699441040000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.574451850000000, 0.822489760000000, 0.449441040000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.677510240000000, 0.074451850000000, 0.050558960000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.322489760000000, 0.925548150000000, 0.050558960000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.074451850000000, 0.177510240000000, 0.300558960000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.925548150000000, 0.677510240000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.425548150000000, 0.322489760000000, 0.800558960000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.322489760000000, 0.574451850000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.677510240000000, 0.425548150000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.074451850000000, 0.322489760000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.177510240000000, 0.574451850000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 17.094284800000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.094284800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.590240809999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: La # 17 coordinates: [ 0.125000000000000, 0.314723765000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.625000000000000, 0.314723765000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.125000000000000, 0.814723765000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.625000000000000, 0.814723765000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.064723765000000, 0.125000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.564723765000000, 0.125000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.064723765000000, 0.625000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - 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symbol: S # 96 coordinates: [ 0.712774075000000, 0.661244880000000, 0.800558960000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.161244880000000, 0.287225925000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.661244880000000, 0.287225925000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.161244880000000, 0.787225925000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.661244880000000, 0.787225925000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.338755120000000, 0.212774075000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.838755120000000, 0.212774075000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.338755120000000, 0.712774075000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.838755120000000, 0.712774075000000, 0.199441040000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.037225925000000, 0.161244880000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.537225925000000, 0.161244880000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.037225925000000, 0.661244880000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.537225925000000, 0.661244880000000, 0.949441040000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.088755120000000, 0.287225925000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.588755120000000, 0.287225925000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.088755120000000, 0.787225925000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.588755120000000, 0.787225925000000, 0.550558960000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ca) - 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