# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6d656de-e65a-461b-b3c2-4e731e8037e3/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 CaB4O7 / Pmn2_1 (31) / materials id 11000](https://mdr.nims.go.jp/datasets/b9b801fd-f957-443b-a39a-bac53f81abcf) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 10.599753600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.365904110000000, 0.000000000000000 ] # b - 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symbol: Ca # 138 coordinates: [ 0.500000000000000, 0.653139415000000, 0.864781693333333 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 139 coordinates: [ 0.000000000000000, 0.346860585000000, 0.031448360000000 ] mass: 40.078000 reduced_to: 139 - symbol: Ca # 140 coordinates: [ 0.000000000000000, 0.846860585000000, 0.031448360000000 ] mass: 40.078000 reduced_to: 139 - symbol: Ca # 141 coordinates: [ 0.000000000000000, 0.346860585000000, 0.364781693333333 ] mass: 40.078000 reduced_to: 139 - symbol: Ca # 142 coordinates: [ 0.000000000000000, 0.846860585000000, 0.364781693333333 ] mass: 40.078000 reduced_to: 139 - symbol: Ca # 143 coordinates: [ 0.000000000000000, 0.346860585000000, 0.698115026666667 ] mass: 40.078000 reduced_to: 139 - symbol: Ca # 144 coordinates: [ 0.000000000000000, 0.846860585000000, 0.698115026666667 ] mass: 40.078000 reduced_to: 139born_effective_charge:- # 1 (B) - [ 2.444264070000000, 0.040142490000000, 0.101001470000000 ] - [ 0.204875660000000, 2.327381720000000, 0.083105440000000 ] - 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