# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d4f54e8-1bd5-4d0d-89a9-5a5a2315b634/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 Rb3TiF7 / P4/mbm (127) / materials id 12245](https://mdr.nims.go.jp/datasets/57eba0e0-2a23-4271-bcad-a3352bd5de17) ## 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/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.116451939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.116451939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.956867900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.886647920000000, 0.386647920000000, 0.773476280000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.113352080000000, 0.613352080000000, 0.773476280000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.386647920000000, 0.113352080000000, 0.773476280000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.613352080000000, 0.886647920000000, 0.773476280000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.886647920000000, 0.386647920000000, 0.226523720000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.613352080000000, 0.886647920000000, 0.226523720000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.386647920000000, 0.113352080000000, 0.226523720000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.113352080000000, 0.613352080000000, 0.226523720000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.336649690000000, 0.836649690000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.163350310000000, 0.336649690000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.836649690000000, 0.663350310000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.663350310000000, 0.163350310000000, 0.000000000000000 ] mass: 18.998403 - symbol: Ti # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Rb # 17 coordinates: [ 0.690081560000000, 0.190081560000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.809918440000000, 0.690081560000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.190081560000000, 0.309918440000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.309918440000000, 0.809918440000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.123206544853884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123206544853884, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167873455780344 ] # c*unit_cell: lattice: - [ 8.116451939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.116451939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.956867900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.886647920000000, 0.386647920000000, 0.773476280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.113352080000000, 0.613352080000000, 0.773476280000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.386647920000000, 0.113352080000000, 0.773476280000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.613352080000000, 0.886647920000000, 0.773476280000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.886647920000000, 0.386647920000000, 0.226523720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.613352080000000, 0.886647920000000, 0.226523720000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.386647920000000, 0.113352080000000, 0.226523720000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.113352080000000, 0.613352080000000, 0.226523720000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.336649690000000, 0.836649690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.163350310000000, 0.336649690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.836649690000000, 0.663350310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.663350310000000, 0.163350310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.690081560000000, 0.190081560000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.809918440000000, 0.690081560000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.190081560000000, 0.309918440000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.309918440000000, 0.809918440000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 22supercell: lattice: - [ 8.116451939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.116451939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.913735800000000 ] # c points: - symbol: F # 1 coordinates: [ 0.886647920000000, 0.386647920000000, 0.386738140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.886647920000000, 0.386647920000000, 0.886738140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.113352080000000, 0.613352080000000, 0.386738140000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.113352080000000, 0.613352080000000, 0.886738140000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.386647920000000, 0.113352080000000, 0.386738140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.386647920000000, 0.113352080000000, 0.886738140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.613352080000000, 0.886647920000000, 0.386738140000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.613352080000000, 0.886647920000000, 0.886738140000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.886647920000000, 0.386647920000000, 0.113261860000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.886647920000000, 0.386647920000000, 0.613261860000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.613352080000000, 0.886647920000000, 0.113261860000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.613352080000000, 0.886647920000000, 0.613261860000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.386647920000000, 0.113352080000000, 0.113261860000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.386647920000000, 0.113352080000000, 0.613261860000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.113352080000000, 0.613352080000000, 0.113261860000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.113352080000000, 0.613352080000000, 0.613261860000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.336649690000000, 0.836649690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.336649690000000, 0.836649690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.163350310000000, 0.336649690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.163350310000000, 0.336649690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.836649690000000, 0.663350310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.836649690000000, 0.663350310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.663350310000000, 0.163350310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.663350310000000, 0.163350310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 31 - symbol: Rb # 33 coordinates: [ 0.690081560000000, 0.190081560000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.690081560000000, 0.190081560000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.809918440000000, 0.690081560000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.809918440000000, 0.690081560000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.190081560000000, 0.309918440000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.190081560000000, 0.309918440000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.309918440000000, 0.809918440000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.309918440000000, 0.809918440000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 43born_effective_charge:- # 1 (F) - [ -1.021399780000000, -0.309804730000000, -0.451214170000000 ] - [ -0.309804730000000, -1.021399780000000, -0.451214170000000 ] - [ -0.462436790000000, -0.462436790000000, -1.400894450000000 ]- # 2 (F) - [ -1.021399780000000, -0.309804730000000, 0.451214170000000 ] - [ -0.309804730000000, -1.021399780000000, 0.451214170000000 ] - [ 0.462436790000000, 0.462436790000000, -1.400894450000000 ]- # 3 (F) - [ -1.021399780000000, 0.309804730000000, -0.451214170000000 ] - [ 0.309804730000000, -1.021399780000000, 0.451214170000000 ] - [ -0.462436790000000, 0.462436790000000, -1.400894450000000 ]- # 4 (F) - [ -1.021399780000000, 0.309804730000000, 0.451214170000000 ] - [ 0.309804730000000, -1.021399780000000, -0.451214170000000 ] - [ 0.462436790000000, -0.462436790000000, -1.400894450000000 ]- # 5 (F) - [ -1.021399780000000, -0.309804730000000, 0.451214170000000 ] - [ -0.309804730000000, -1.021399780000000, 0.451214170000000 ] - [ 0.462436790000000, 0.462436790000000, -1.400894450000000 ]- # 6 (F) - [ -1.021399780000000, 0.309804730000000, -0.451214170000000 ] - [ 0.309804730000000, -1.021399780000000, 0.451214170000000 ] - [ -0.462436790000000, 0.462436790000000, -1.400894450000000 ]- # 7 (F) - [ -1.021399780000000, 0.309804730000000, 0.451214170000000 ] - [ 0.309804730000000, -1.021399780000000, -0.451214170000000 ] - [ 0.462436790000000, -0.462436790000000, -1.400894450000000 ]- # 8 (F) - [ -1.021399780000000, -0.309804730000000, -0.451214170000000 ] - [ -0.309804730000000, -1.021399780000000, -0.451214170000000 ] - [ -0.462436790000000, -0.462436790000000, -1.400894450000000 ]- # 9 (F) - [ -1.207339150000000, -0.033487590000000, 0.000000000000000 ] - [ 0.033487590000000, -1.207339150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.233974020000000 ]- # 10 (F) - [ -1.207339150000000, 0.033487590000000, 0.000000000000000 ] - [ -0.033487590000000, -1.207339150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.233974020000000 ]- # 11 (F) - [ -1.300874410000000, -0.577218650000000, 0.000000000000000 ] - [ -0.577218650000000, -1.300874410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.748669480000000 ]- # 12 (F) - [ -1.300874410000000, 0.577218650000000, 0.000000000000000 ] - [ 0.577218650000000, -1.300874410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.748669480000000 ]- # 13 (F) - [ -1.300874410000000, 0.577218650000000, 0.000000000000000 ] - [ 0.577218650000000, -1.300874410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.748669480000000 ]- # 14 (F) - [ -1.300874410000000, -0.577218650000000, 0.000000000000000 ] - [ -0.577218650000000, -1.300874410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.748669480000000 ]- # 15 (Ti) - [ 4.147363870000000, 0.068441790000000, 0.000000000000000 ] - [ 0.068441790000000, 4.147363870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.440470560000000 ]- # 16 (Ti) - [ 4.147363870000000, -0.068441790000000, 0.000000000000000 ] - [ -0.068441790000000, 4.147363870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.440470560000000 ]- # 17 (Rb) - [ 1.239556990000000, 0.092961610000000, 0.000000000000000 ] - [ 0.092961610000000, 1.239556990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343384560000000 ]- # 18 (Rb) - [ 1.239556990000000, -0.092961610000000, 0.000000000000000 ] - [ -0.092961610000000, 1.239556990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343384560000000 ]- # 19 (Rb) - [ 1.239556990000000, -0.092961610000000, 0.000000000000000 ] - [ -0.092961610000000, 1.239556990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343384560000000 ]- # 20 (Rb) - [ 1.239556990000000, 0.092961610000000, 0.000000000000000 ] - [ 0.092961610000000, 1.239556990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343384560000000 ]- # 21 (Rb) - [ 1.268209240000000, 0.036249200000000, 0.000000000000000 ] - [ -0.036249210000000, 1.268209240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207651110000000 ]- # 22 (Rb) - [ 1.268209240000000, -0.036249200000000, 0.000000000000000 ] - [ 0.036249210000000, 1.268209240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207651110000000 ]dielectric_constant: - [ 2.277345890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.277345890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.334358180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0632194700000000, -0.0409284900000000, -0.0516471800000000 ] - 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[ 0.0003059400000000, 0.0001991400000000, 0.0000197200000000 ] - [ 0.0012357400000000, 0.0013022100000000, -0.0002675700000000 ] - [ 0.0006391800000000, -0.0002325900000000, -0.0005221100000000 ] - [ 0.0018752400000000, 0.0002621700000000, 0.0002141000000000 ] - [ -0.0003406800000000, 0.0005384500000000, -0.0011816000000000 ] - [ -0.0009262300000000, -0.0004644900000000, 0.0006738300000000 ] - [ -0.0006360100000000, -0.0005196000000000, -0.0005912500000000 ] - [ -0.0002448900000000, 0.0000629200000000, -0.0006037200000000 ] - [ -0.0035764000000000, 0.0008215200000000, 0.0018966800000000 ] - [ 0.0002353200000000, -0.0000171200000000, -0.0004379500000000 ] - [ 0.0011831900000000, -0.0002947200000000, 0.0005597900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0615259300000000, 0.0391435300000000, 0.0497307700000000 ] - [ -0.0004353100000000, -0.0005578800000000, -0.0009059300000000 ] - [ -0.0077409200000000, -0.0114307200000000, 0.0010232000000000 ] - 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