# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eef5380-b5f1-4c1a-b16b-d6a33eaf9b6b/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 CsReF8 / P4/nmm (129) / materials id 29842](https://mdr.nims.go.jp/datasets/8437fd44-4ad1-4a68-bd10-852085402a8c) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.817806590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.817806590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.215213210000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.206282690000000, 0.086511930000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.793717310000000, 0.086511930000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.706282690000000, 0.000000000000000, 0.086511930000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.293717310000000, 0.000000000000000, 0.086511930000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.854691460000000, 0.354691460000000, 0.310551520000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.145308540000000, 0.354691460000000, 0.310551520000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.854691460000000, 0.645308540000000, 0.310551520000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.145308540000000, 0.645308540000000, 0.310551520000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.354691460000000, 0.145308540000000, 0.689448480000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.645308540000000, 0.854691460000000, 0.689448480000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.354691460000000, 0.854691460000000, 0.689448480000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.645308540000000, 0.145308540000000, 0.689448480000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.793717310000000, 0.500000000000000, 0.913488070000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.293717310000000, 0.913488070000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.706282690000000, 0.913488070000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.206282690000000, 0.500000000000000, 0.913488070000000 ] mass: 18.998403 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Re # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.108467790000000 ] mass: 186.207000 - symbol: Re # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.891532210000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.127913115844939, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127913115844939, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191746714800180 ] # c*unit_cell: lattice: - [ 7.817806590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.817806590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.215213210000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.206282690000000, 0.086511930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.793717310000000, 0.086511930000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.706282690000000, 0.000000000000000, 0.086511930000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.293717310000000, 0.000000000000000, 0.086511930000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.854691460000000, 0.354691460000000, 0.310551520000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.145308540000000, 0.354691460000000, 0.310551520000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.854691460000000, 0.645308540000000, 0.310551520000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.145308540000000, 0.645308540000000, 0.310551520000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.354691460000000, 0.145308540000000, 0.689448480000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.645308540000000, 0.854691460000000, 0.689448480000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.354691460000000, 0.854691460000000, 0.689448480000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.645308540000000, 0.145308540000000, 0.689448480000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.793717310000000, 0.500000000000000, 0.913488070000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.293717310000000, 0.913488070000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.706282690000000, 0.913488070000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.206282690000000, 0.500000000000000, 0.913488070000000 ] mass: 18.998403 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Re # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.108467790000000 ] mass: 186.207000 reduced_to: 19 - symbol: Re # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.891532210000000 ] mass: 186.207000 reduced_to: 20supercell: lattice: - [ 7.817806590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.817806590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.430426420000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.206282690000000, 0.043255965000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.206282690000000, 0.543255965000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.793717310000000, 0.043255965000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.793717310000000, 0.543255965000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.706282690000000, 0.000000000000000, 0.043255965000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.706282690000000, 0.000000000000000, 0.543255965000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.293717310000000, 0.000000000000000, 0.043255965000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.293717310000000, 0.000000000000000, 0.543255965000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.854691460000000, 0.354691460000000, 0.155275760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.854691460000000, 0.354691460000000, 0.655275760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.145308540000000, 0.354691460000000, 0.155275760000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.145308540000000, 0.354691460000000, 0.655275760000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.854691460000000, 0.645308540000000, 0.155275760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.854691460000000, 0.645308540000000, 0.655275760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.145308540000000, 0.645308540000000, 0.155275760000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.145308540000000, 0.645308540000000, 0.655275760000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.354691460000000, 0.145308540000000, 0.344724240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.354691460000000, 0.145308540000000, 0.844724240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.645308540000000, 0.854691460000000, 0.344724240000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.645308540000000, 0.854691460000000, 0.844724240000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.354691460000000, 0.854691460000000, 0.344724240000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.354691460000000, 0.854691460000000, 0.844724240000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.645308540000000, 0.145308540000000, 0.344724240000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.645308540000000, 0.145308540000000, 0.844724240000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.793717310000000, 0.500000000000000, 0.456744035000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.793717310000000, 0.500000000000000, 0.956744035000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.000000000000000, 0.293717310000000, 0.456744035000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.293717310000000, 0.956744035000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.706282690000000, 0.456744035000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.706282690000000, 0.956744035000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.206282690000000, 0.500000000000000, 0.456744035000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.206282690000000, 0.500000000000000, 0.956744035000000 ] mass: 18.998403 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Re # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.054233895000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.554233895000000 ] mass: 186.207000 reduced_to: 37 - symbol: Re # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.445766105000000 ] mass: 186.207000 reduced_to: 39 - symbol: Re # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.945766105000000 ] mass: 186.207000 reduced_to: 39born_effective_charge:- # 1 (F) - [ -0.321516890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245571280000000, -0.467656570000000 ] - [ 0.000000000000000, -0.598731720000000, -0.785629360000000 ]- # 2 (F) - [ -0.321516890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245571280000000, 0.467656570000000 ] - [ 0.000000000000000, 0.598731720000000, -0.785629360000000 ]- # 3 (F) - [ -1.245571280000000, 0.000000000000000, -0.467656570000000 ] - [ 0.000000000000000, -0.321516890000000, 0.000000000000000 ] - [ -0.598731720000000, 0.000000000000000, -0.785629360000000 ]- # 4 (F) - [ -1.245571280000000, 0.000000000000000, 0.467656570000000 ] - [ 0.000000000000000, -0.321516890000000, 0.000000000000000 ] - [ 0.598731720000000, 0.000000000000000, -0.785629360000000 ]- # 5 (F) - [ -0.825092970000000, -0.380975820000000, 0.338261510000000 ] - [ -0.380975820000000, -0.825092970000000, 0.338261510000000 ] - [ 0.413877370000000, 0.413877370000000, -0.790795280000000 ]- # 6 (F) - [ -0.825092970000000, 0.380975820000000, -0.338261510000000 ] - [ 0.380975820000000, -0.825092970000000, 0.338261510000000 ] - [ -0.413877370000000, 0.413877370000000, -0.790795280000000 ]- # 7 (F) - [ -0.825092970000000, 0.380975820000000, 0.338261510000000 ] - [ 0.380975820000000, -0.825092970000000, -0.338261510000000 ] - [ 0.413877370000000, -0.413877370000000, -0.790795280000000 ]- # 8 (F) - [ -0.825092970000000, -0.380975820000000, -0.338261510000000 ] - [ -0.380975820000000, -0.825092970000000, -0.338261510000000 ] - [ -0.413877370000000, -0.413877370000000, -0.790795280000000 ]- # 9 (F) - [ -0.825092970000000, 0.380975820000000, -0.338261510000000 ] - [ 0.380975820000000, -0.825092970000000, 0.338261510000000 ] - [ -0.413877370000000, 0.413877370000000, -0.790795280000000 ]- # 10 (F) - [ -0.825092970000000, 0.380975820000000, 0.338261510000000 ] - [ 0.380975820000000, -0.825092970000000, -0.338261510000000 ] - [ 0.413877370000000, -0.413877370000000, -0.790795280000000 ]- # 11 (F) - [ -0.825092970000000, -0.380975820000000, -0.338261510000000 ] - [ -0.380975820000000, -0.825092970000000, -0.338261510000000 ] - [ -0.413877370000000, -0.413877370000000, -0.790795280000000 ]- # 12 (F) - [ -0.825092970000000, -0.380975820000000, 0.338261510000000 ] - [ -0.380975820000000, -0.825092970000000, 0.338261510000000 ] - [ 0.413877370000000, 0.413877370000000, -0.790795280000000 ]- # 13 (F) - [ -1.245571280000000, 0.000000000000000, -0.467656570000000 ] - [ 0.000000000000000, -0.321516890000000, 0.000000000000000 ] - [ -0.598731720000000, 0.000000000000000, -0.785629360000000 ]- # 14 (F) - [ -0.321516890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245571280000000, -0.467656570000000 ] - [ 0.000000000000000, -0.598731720000000, -0.785629360000000 ]- # 15 (F) - [ -0.321516890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245571280000000, 0.467656570000000 ] - [ 0.000000000000000, 0.598731720000000, -0.785629360000000 ]- # 16 (F) - [ -1.245571280000000, 0.000000000000000, 0.467656570000000 ] - [ 0.000000000000000, -0.321516890000000, 0.000000000000000 ] - [ 0.598731720000000, 0.000000000000000, -0.785629360000000 ]- # 17 (Cs) - [ 1.578070760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.578070760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.324584610000000 ]- # 18 (Cs) - [ 1.578070760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.578070760000000, 0.000000000000000 ] - 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