# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e60bbd81-7e10-4c16-8afd-b5eec154d2f3/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 LiScGeO4 / Pnma (62) / materials id 504948](https://mdr.nims.go.jp/datasets/38c3e9a3-184f-4803-b1fb-05cf0086415a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.648731740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.973817000000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.673117980000000, 0.485584920000000, 0.892722400000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.673117980000000, 0.985584920000000, 0.892722400000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.173117980000000, 0.264415080000000, 0.357277600000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.173117980000000, 0.764415080000000, 0.357277600000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.173117980000000, 0.264415080000000, 0.857277600000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.173117980000000, 0.764415080000000, 0.857277600000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.326882020000000, 0.235584920000000, 0.107277600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.326882020000000, 0.735584920000000, 0.107277600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.326882020000000, 0.235584920000000, 0.607277600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.326882020000000, 0.735584920000000, 0.607277600000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.084269270000000, -0.203224170000000, 0.043554390000000 ] - [ -0.110642640000000, 1.053748410000000, 0.083293390000000 ] - [ 0.047467880000000, 0.061652350000000, 1.268678500000000 ]- # 2 (Li) - [ 1.084269270000000, -0.203224170000000, -0.043554390000000 ] - [ -0.110642640000000, 1.053748410000000, -0.083293390000000 ] - [ -0.047467880000000, -0.061652350000000, 1.268678500000000 ]- # 3 (Li) - [ 1.084269270000000, 0.203224170000000, 0.043554390000000 ] - [ 0.110642640000000, 1.053748410000000, -0.083293390000000 ] - [ 0.047467880000000, -0.061652350000000, 1.268678500000000 ]- # 4 (Li) - [ 1.084269270000000, 0.203224170000000, -0.043554390000000 ] - [ 0.110642640000000, 1.053748410000000, 0.083293390000000 ] - [ -0.047467880000000, 0.061652350000000, 1.268678500000000 ]- # 5 (Sc) - [ 4.114196520000000, 0.000000000000000, -0.137163680000000 ] - [ 0.000000000000000, 4.101790280000000, 0.000000000000000 ] - [ -0.007456630000000, 0.000000000000000, 3.489271520000000 ]- # 6 (Sc) - [ 4.114196520000000, 0.000000000000000, 0.137163680000000 ] - [ 0.000000000000000, 4.101790280000000, 0.000000000000000 ] - [ 0.007456630000000, 0.000000000000000, 3.489271520000000 ]- # 7 (Sc) - [ 4.114196520000000, 0.000000000000000, -0.137163680000000 ] - [ 0.000000000000000, 4.101790280000000, 0.000000000000000 ] - [ -0.007456630000000, 0.000000000000000, 3.489271520000000 ]- # 8 (Sc) - [ 4.114196520000000, 0.000000000000000, 0.137163680000000 ] - [ 0.000000000000000, 4.101790280000000, 0.000000000000000 ] - [ 0.007456630000000, 0.000000000000000, 3.489271520000000 ]- # 9 (Ge) - [ 3.437178850000000, 0.000000000000000, -0.239432590000000 ] - [ 0.000000000000000, 3.156980130000000, 0.000000000000000 ] - [ 0.203458370000000, 0.000000000000000, 3.051761520000000 ]- # 10 (Ge) - [ 3.437178850000000, 0.000000000000000, 0.239432590000000 ] - [ 0.000000000000000, 3.156980130000000, 0.000000000000000 ] - [ -0.203458370000000, 0.000000000000000, 3.051761520000000 ]- # 11 (Ge) - [ 3.437178850000000, 0.000000000000000, -0.239432590000000 ] - [ 0.000000000000000, 3.156980130000000, 0.000000000000000 ] - [ 0.203458370000000, 0.000000000000000, 3.051761520000000 ]- # 12 (Ge) - [ 3.437178850000000, 0.000000000000000, 0.239432590000000 ] - [ 0.000000000000000, 3.156980130000000, 0.000000000000000 ] - [ -0.203458370000000, 0.000000000000000, 3.051761520000000 ]- # 13 (O) - [ -1.989894340000000, 0.000000000000000, 0.475925040000000 ] - [ 0.000000000000000, -1.404209410000000, 0.000000000000000 ] - [ 0.540121220000000, 0.000000000000000, -2.413993660000000 ]- # 14 (O) - [ -1.989894340000000, 0.000000000000000, -0.475925040000000 ] - [ 0.000000000000000, -1.404209410000000, 0.000000000000000 ] - [ -0.540121220000000, 0.000000000000000, -2.413993660000000 ]- # 15 (O) - [ -1.989894340000000, 0.000000000000000, 0.475925040000000 ] - [ 0.000000000000000, -1.404209410000000, 0.000000000000000 ] - [ 0.540121220000000, 0.000000000000000, -2.413993660000000 ]- # 16 (O) - 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