# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23efb825-43c8-4be7-8802-b6e5716a3dfc/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 Ca4P2O / I4/mmm (139) / materials id 5380](https://mdr.nims.go.jp/datasets/9e006578-517b-4b91-9dc7-579f513df885) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.224740697947115, 0.000000000000000, 0.067043700189334 ] # b* - [ 0.224740697947115, 0.224740697947115, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.449572370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.449572370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.915644530000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.135982710000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.364017290000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.635982710000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.864017290000000 ] mass: 30.973762 reduced_to: 4 - 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symbol: Ca # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.239746030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.239746030000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.703780360000000 ]- # 2 (P) - [ -3.574100190000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.574100190000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.189155420000001 ]- # 3 (P) - [ -3.574100190000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.574100190000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.189155420000001 ]- # 4 (Ca) - [ 2.619173590000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.619173590000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.333900590000000 ]- # 5 (Ca) - [ 2.619173590000000, 0.000000000000000, -0.000000000000000 ] - 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