# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60e37caf-7944-49da-a2f8-42cb1f0d240a/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 LiScAs2O7 / C2 (5) / materials id 552663](https://mdr.nims.go.jp/datasets/6a184e55-6418-45d6-884a-9b1d84ae91ca) ## 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" number: 5 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: O # 78 coordinates: [ 0.873662740000000, 0.391926800000000, 0.093541295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.373662740000000, 0.391926800000000, 0.593541295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.873662740000000, 0.391926800000000, 0.593541295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.053861170000000, 0.555345520000000, 0.140197815000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.553861170000000, 0.555345520000000, 0.140197815000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.053861170000000, 0.555345520000000, 0.640197815000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.553861170000000, 0.555345520000000, 0.640197815000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.410065740000000, 0.210158610000000, 0.376098010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.910065740000000, 0.210158610000000, 0.376098010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.410065740000000, 0.210158610000000, 0.876098010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.910065740000000, 0.210158610000000, 0.876098010000000 ] mass: 15.999400 reduced_to: 57born_effective_charge:- # 1 (As) - [ 4.427632770000000, -0.114309750000000, -0.186771560000000 ] - [ -0.444735270000000, 3.640857590000000, -0.474284450000000 ] - [ -0.044865920000000, -0.310449420000000, 3.768260580000000 ]- # 2 (As) - [ 4.427632770000000, 0.114309750000000, -0.186771560000000 ] - [ 0.444735270000000, 3.640857590000000, 0.474284450000000 ] - [ -0.044865920000000, 0.310449420000000, 3.768260580000000 ]- # 3 (Li) - [ 1.138715420000000, -0.000000000000000, 0.087692510000000 ] - [ -0.000000000000000, 1.304301480000000, 0.000000000000000 ] - [ 0.138268710000000, 0.000000000000000, 1.189635230000000 ]- # 4 (Sc) - [ 3.871887070000000, -0.000000000000000, 0.240153320000000 ] - [ -0.000000000000000, 4.171506170000000, 0.000000000000000 ] - [ 0.000770900000000, -0.000000000000000, 4.424969530000000 ]- # 5 (O) - 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