# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d15f854b-c73e-42ac-99e9-1697100cf4e2/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 KBe2BO3F2 / R32 (155) / materials id 6870](https://mdr.nims.go.jp/datasets/4f817e40-aa6c-4e12-88fc-04f9c0852473) ## 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: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: F # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.944145840000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.944145840000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.944145840000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.944145840000000 ] mass: 18.998403 reduced_to: 77 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 97born_effective_charge:- # 1 (Be) - [ 1.877329920000000, 0.153213690000000, 0.000000000000000 ] - [ -0.153213690000000, 1.877329920000000, -0.000000000000000 ] - 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