# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2843db33-4013-4b9c-8d54-f71a2c29d710/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 K2SrTa2O7 / I4/mmm (139) / materials id 7148](https://mdr.nims.go.jp/datasets/a5aee8b7-2dc3-4d88-b32f-7d544da3b640) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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: - 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symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Ta # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.404102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.404102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.404102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.404102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.095897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.095897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.095897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.095897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.904102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.904102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.904102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.904102060000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.595897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.595897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.595897940000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.595897940000000 ] mass: 180.947880 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.063038800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.063038800000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.852479780000000 ]- # 2 (O) - [ -1.489864060000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.489864060000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.499822520000000 ]- # 3 (O) - [ -1.489864060000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.489864060000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.499822520000000 ]- # 4 (O) - [ -5.844578040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000001, -1.788389020000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.179133580000000 ]- # 5 (O) - [ -1.788389020000000, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, -5.844578040000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -1.179133580000000 ]- # 6 (O) - [ -1.788389020000000, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, -5.844578040000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -1.179133580000000 ]- # 7 (O) - [ -5.844578040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000001, -1.788389020000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.179133580000000 ]- # 8 (K) - [ 1.153781970000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.153781970000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.534007470000000 ]- # 9 (K) - 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