# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92e7544e-da8d-47a6-8a15-b40d2af2c1fe/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 NaSmO2 / R-3m (166) / materials id 756034](https://mdr.nims.go.jp/datasets/396fd7c0-783d-400b-91e5-e3b7629e7170) ## 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: - [ 1.745997890000002, 1.008052349999999, 5.538060536666660 ] # a - [ -1.745997889999998, 1.008052349999999, 5.538060536666660 ] # b - [ 0.000000000000002, -2.016104700000001, 5.538060536666660 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 - symbol: O # 3 coordinates: [ 0.761531180000000, 0.761531170000000, 0.761531180000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.238468820000000, 0.238468820000001, 0.238468820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.286369189140315, 0.165335328732349, 0.060189543094804 ] # a* - [ -0.286369189140315, 0.165335328732349, 0.060189543094804 ] # b* - [ 0.000000000000000, -0.330670657464697, 0.060189543094804 ] # c*unit_cell: lattice: - [ 3.491995780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.745997890000000, 3.024157050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.614181609999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094864510000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238468820000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428197850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571802150000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761531180000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.905135490000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 10.475987340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.237993670000000, 9.072471150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.614181609999999 ] # 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: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Sm # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 28 - symbol: Sm # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 28 - symbol: Sm # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 28 - 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symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.761531180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.905135490000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.905135490000000 ] mass: 15.999400 reduced_to: 64born_effective_charge:- # 1 (Na) - [ 0.999689070000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.999689070000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.375904830000000 ]- # 2 (Sm) - [ 4.362978610000000, 0.000000000000000, -0.000000000000000 ] - 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