# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbc6783e-4873-4ae6-ae41-48d0536d6949/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 KLi2BO3 / Pnma (62) / materials id 558628](https://mdr.nims.go.jp/datasets/5f07a42d-4213-4a0d-9fda-6945734198fc) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.960191220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.411959520000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.708855030000000, 0.779805775000000, 0.377077430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.708855030000000, 0.279805775000000, 0.877077430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.708855030000000, 0.779805775000000, 0.877077430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.536846880000000, 0.375000000000000, 0.495866710000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.536846880000000, 0.875000000000000, 0.495866710000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.536846880000000, 0.375000000000000, 0.995866710000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.536846880000000, 0.875000000000000, 0.995866710000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.791144970000000, 0.029805775000000, 0.127077430000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.791144970000000, 0.529805775000000, 0.127077430000000 ] mass: 15.999400 reduced_to: 101 - 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symbol: O # 112 coordinates: [ 0.208855030000000, 0.779805775000000, 0.872922570000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.180466610000000, 0.000000000000000, -0.032028130000000 ] - [ 0.000000000000000, 1.157686140000000, 0.000000000000000 ] - [ 0.054074540000000, 0.000000000000000, 1.321606160000000 ]- # 2 (K) - [ 1.180466610000000, 0.000000000000000, 0.032028130000000 ] - [ 0.000000000000000, 1.157686140000000, 0.000000000000000 ] - [ -0.054074540000000, 0.000000000000000, 1.321606160000000 ]- # 3 (K) - [ 1.180466610000000, 0.000000000000000, 0.032028130000000 ] - [ 0.000000000000000, 1.157686140000000, 0.000000000000000 ] - [ -0.054074540000000, 0.000000000000000, 1.321606160000000 ]- # 4 (K) - [ 1.180466610000000, 0.000000000000000, -0.032028130000000 ] - [ 0.000000000000000, 1.157686140000000, 0.000000000000000 ] - [ 0.054074540000000, 0.000000000000000, 1.321606160000000 ]- # 5 (Li) - [ 0.914690320000000, 0.058791230000000, 0.085654790000000 ] - 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