# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4701b8c-8bde-486f-aef6-1ca064a60ce8/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 Ba3Te2O9 / P6_3/mmc (194) / materials id 17009](https://mdr.nims.go.jp/datasets/4e6b7eed-ae9c-45a3-971f-527167983988) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.863147830000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.931573920000000, 5.077634970000000, 0.000000000000000 ] # b - 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symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.060951380000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.060951380000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.060951380000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.120400260000000, -0.283545790000000, 0.385542450000000 ] - [ -0.283545790000000, -1.792989780000000, 0.222593040000000 ] - [ 0.468507460000000, 0.270492910000000, -1.925564330000000 ]- # 2 (O) - [ -2.120400257276128, 0.283545791916213, -0.385542452133616 ] - [ 0.283545791229044, -1.792989782723872, 0.222593035545174 ] - [ -0.468507461861186, 0.270492907699020, -1.925564330000000 ]- # 3 (O) - [ -1.629284542723872, -0.000000001884443, 0.000000002133616 ] - [ -0.000000001260814, -2.284105497276128, -0.445186075545174 ] - [ 0.000000001861186, -0.540985817699020, -1.925564330000000 ]- # 4 (O) - 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[ 3.890685570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.890685570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.119390520000000 ]- # 20 (Te) - [ 3.890685570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890685570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.119390520000000 ]- # 21 (Te) - [ 3.890685570000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890685570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.119390520000000 ]- # 22 (Te) - [ 3.890685570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890685570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.119390520000000 ]- # 23 (Ba) - [ 3.028671910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028671910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.942088600000000 ]- # 24 (Ba) - [ 3.028671910000000, -0.000000000000000, 0.000000000000000 ] - 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