# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/117acfe0-3885-47d7-bcc3-6daa883ced06/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 BaNb2O6 / P2_1/c (14) / materials id 28150](https://mdr.nims.go.jp/datasets/3191530b-1588-405d-9cc1-b0b5b8df9e8b) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.922621840000000, 0.000000000000000, 0.011730340000000 ] # a - [ 0.000000000000000, 6.129103520000000, 0.000000000000000 ] # b - 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symbol: Nb # 86 coordinates: [ 0.499957463333333, 0.274614915000000, 0.848754220000000 ] mass: 92.906380 reduced_to: 85 - symbol: Nb # 87 coordinates: [ 0.833290796666667, 0.274614915000000, 0.848754220000000 ] mass: 92.906380 reduced_to: 85 - symbol: Nb # 88 coordinates: [ 0.166624130000000, 0.774614915000000, 0.848754220000000 ] mass: 92.906380 reduced_to: 85 - symbol: Nb # 89 coordinates: [ 0.499957463333333, 0.774614915000000, 0.848754220000000 ] mass: 92.906380 reduced_to: 85 - symbol: Nb # 90 coordinates: [ 0.833290796666667, 0.774614915000000, 0.848754220000000 ] mass: 92.906380 reduced_to: 85 - symbol: Nb # 91 coordinates: [ 0.166709203333333, 0.024614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 92 coordinates: [ 0.500042536666667, 0.024614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 93 coordinates: [ 0.833375870000000, 0.024614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 94 coordinates: [ 0.166709203333333, 0.524614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 95 coordinates: [ 0.500042536666667, 0.524614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 96 coordinates: [ 0.833375870000000, 0.524614915000000, 0.651245780000000 ] mass: 92.906380 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.333333333333333, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.666666666666667, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.333333333333333, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 103born_effective_charge:- # 1 (O) - [ -7.257174950000000, 0.000969490000000, -0.018070470000000 ] - [ 0.002328270000000, -1.365808460000000, -0.128242880000000 ] - [ -0.018029470000000, 0.095967960000000, -1.228074330000000 ]- # 2 (O) - [ -7.257174950000000, -0.000969490000000, -0.018070470000000 ] - [ -0.002328270000000, -1.365808460000000, 0.128242880000000 ] - [ -0.018029470000000, -0.095967960000000, -1.228074330000000 ]- # 3 (O) - 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