# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c85c1ebc-874a-48c3-8e52-d7ff66c63fd3/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 RbNaS / P4/nmm (129) / materials id 8799](https://mdr.nims.go.jp/datasets/c22dd500-7327-4941-83cd-06034712676c) ## 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: - [ 4.665875650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.665875650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.555883490000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207411290000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792588710000000 ] mass: 32.065000 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351245790000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648754210000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.214322042637377, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.214322042637377, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132347196899406 ] # c*unit_cell: lattice: - [ 4.665875650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.665875650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.555883490000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207411290000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792588710000000 ] mass: 32.065000 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351245790000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648754210000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 13.997626950000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.997626950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.111766980000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - 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symbol: Rb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.675622895000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.324377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.824377105000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.824377105000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 0.974215160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.974215160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.841228390000000 ]- # 2 (Na) - [ 0.974215160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.974215160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.841228390000000 ]- # 3 (S) - [ -2.096727270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.096727270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.012674320000000 ]- # 4 (S) - [ -2.096727270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.096727270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.012674320000000 ]- # 5 (Rb) - [ 1.122512110000000, 0.000000000000000, 0.000000000000000 ] - 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