# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ca581aa-8157-45f3-968c-89572d9ed4dc/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 SmAgO2 / R-3m (166) / materials id 753226](https://mdr.nims.go.jp/datasets/dad51c39-717b-4983-a64f-2a653a7a6cef) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.807622410000002, 1.043631283333332, 6.129798723333328 ] # a - [ -1.807622409999998, 1.043631283333332, 6.129798723333328 ] # b - [ 0.000000000000002, -2.087262566666668, 6.129798723333328 ] # c points: - symbol: Sm # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: O # 3 coordinates: [ 0.110220270000000, 0.110220270000000, 0.110220270000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.889779730000000, 0.889779720000001, 0.889779730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.276606440169106, 0.159698802947280, 0.054379164533492 ] # a* - [ -0.276606440169106, 0.159698802947280, 0.054379164533492 ] # b* - [ -0.000000000000000, -0.319397605894559, 0.054379164533492 ] # c*unit_cell: lattice: - [ 3.615244820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.807622410000000, 3.130893850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.389396170000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110220270000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223113060000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443553610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.556446390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776886940000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.889779730000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 10.845734459999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.422867230000000, 9.392681550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.389396170000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - 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symbol: O # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.889779730000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.889779730000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.889779730000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.889779730000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.889779730000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.889779730000000 ] mass: 15.999400 reduced_to: 64born_effective_charge:- # 1 (Sm) - [ 4.483431990000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.483431990000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.439046530000000 ]- # 2 (Ag) - [ 0.106728650000000, 0.000000000000000, 0.000000000000000 ] - 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