# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee504f5f-eb62-4524-a342-4630100a685f/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 Sm2C(NO)2 / P-3m1 (164) / materials id 9499](https://mdr.nims.go.jp/datasets/49810caf-d56c-41c4-9bfd-1542614b4051) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.806004479999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.903002230000000, 3.296096560000000, 0.000000000000000 ] # b - 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symbol: Sm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.589497315000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.589497315000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.410502685000000 ] mass: 150.360000 reduced_to: 109 - 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symbol: Sm # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.910502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.910502685000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.910502685000000 ] mass: 150.360000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.229716740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.229716740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.333975330000000 ]- # 2 (N) - [ -1.209392820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.209392820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.972055950000000 ]- # 3 (N) - [ -1.209392820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.209392820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.972055950000000 ]- # 4 (O) - 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