# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e2d4ee3-57c4-45c0-9372-6ce9cb6eecdb/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 Ca2As2O7 / C2/m (12) / materials id 6929](https://mdr.nims.go.jp/datasets/9a6fb745-744a-43aa-bff2-d9331d818540) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: As # 87 coordinates: [ 0.135992700000000, 0.500000000000000, 0.545923625000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 88 coordinates: [ 0.635992700000000, 0.500000000000000, 0.545923625000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.619336350000000, 0.075587470000000, 0.161421250000000 ] - [ -0.052445770000000, -1.988713410000000, -0.636913840000000 ] - [ 0.075377210000000, -0.650852260000000, -1.598482490000000 ]- # 2 (O) - [ -1.619336350000000, -0.075587470000000, 0.161421250000000 ] - [ 0.052445770000000, -1.988713410000000, 0.636913840000000 ] - [ 0.075377210000000, 0.650852260000000, -1.598482490000000 ]- # 3 (O) - [ -1.619336350000000, 0.075587470000000, 0.161421250000000 ] - [ -0.052445770000000, -1.988713410000000, -0.636913840000000 ] - [ 0.075377210000000, -0.650852260000000, -1.598482490000000 ]- # 4 (O) - [ -1.619336350000000, -0.075587470000000, 0.161421250000000 ] - [ 0.052445770000000, -1.988713410000000, 0.636913840000000 ] - [ 0.075377210000000, 0.650852260000000, -1.598482490000000 ]- # 5 (O) - [ -4.198730270000000, 0.000000000000000, 0.863958100000000 ] - [ -0.000000000000000, -0.921627580000000, 0.000000000000000 ] - [ 0.832929230000000, -0.000000000000000, -1.162135810000000 ]- # 6 (O) - [ -1.701102740000000, 0.000000000000000, -0.637273840000000 ] - [ -0.000000000000000, -1.441274400000000, -0.000000000000000 ] - [ -0.468182830000000, 0.000000000000000, -2.178229870000000 ]- # 7 (O) - [ -1.701102740000000, 0.000000000000000, -0.637273840000000 ] - [ -0.000000000000000, -1.441274400000000, -0.000000000000000 ] - [ -0.468182830000000, 0.000000000000000, -2.178229870000000 ]- # 8 (Ca) - [ 2.490792690000000, 0.000000000000000, 0.086715780000000 ] - [ -0.000000000000000, 2.602067070000000, 0.000000000000000 ] - [ 0.092830030000000, 0.000000000000000, 2.485984170000000 ]- # 9 (Ca) - [ 2.490792690000000, 0.000000000000000, 0.086715780000000 ] - [ -0.000000000000000, 2.602067070000000, 0.000000000000000 ] - [ 0.092830030000000, 0.000000000000000, 2.485984170000000 ]- # 10 (As) - 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