# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9dbfbe91-f0c5-4f83-9fd4-1fd93a081297/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 SmClO / P4/nmm (129) / materials id 27823](https://mdr.nims.go.jp/datasets/9c7145da-1914-49c0-8af4-2ea02785a396) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.952562460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.952562460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.645779160000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.173896880000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.826103120000000 ] mass: 150.360000 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.626694270000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373305730000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.253000429498589, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253000429498589, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150471445999719 ] # c*unit_cell: lattice: - [ 3.952562460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.952562460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.645779160000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.173896880000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.826103120000000 ] mass: 150.360000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.626694270000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373305730000000 ] mass: 35.453000 reduced_to: 6supercell: lattice: - [ 11.857687380000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.857687380000002, 0.000000000000000 ] # b - 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symbol: Cl # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.186652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.686652865000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.686652865000000 ] mass: 35.453000 reduced_to: 91born_effective_charge:- # 1 (Sm) - [ 4.193495500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.193495500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.580140570000000 ]- # 2 (Sm) - [ 4.193495500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.193495500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.580140570000000 ]- # 3 (O) - [ -2.847013370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.847013370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127527030000000 ]- # 4 (O) - [ -2.847013370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.847013370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127527030000000 ]- # 5 (Cl) - [ -1.346482130000000, 0.000000000000000, 0.000000000000000 ] - 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