# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa0025b1-e180-4bc2-9270-bba6dcdb9119/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 NaLaO2 / R-3m (166) / materials id 754777](https://mdr.nims.go.jp/datasets/750f8d4d-b704-4a30-90ca-c23f9b9c78a9) ## 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: - [ 1.822411736666668, 1.052169903333332, 5.525070873333327 ] # a - [ -1.822411733333331, 1.052169903333332, 5.525070873333327 ] # b - [ -0.000000003333331, -2.104339806666668, 5.525070873333327 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 138.905470 - symbol: O # 3 coordinates: [ 0.238986080000000, 0.238986080000001, 0.238986080000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.761013920000000, 0.761013910000000, 0.761013920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.274361710033655, 0.158402807076488, 0.060331051125907 ] # a* - [ -0.274361710033655, 0.158402807945681, 0.060331051125907 ] # b* - [ 0.000000000000000, -0.316805615022170, 0.060331051125907 ] # c*unit_cell: lattice: - [ 3.644823470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.822411730000000, 3.156509710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.575212619999999 ] # 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: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238986080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094347250000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.572319420000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427680580000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.905652750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761013920000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 10.934470409999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.467235190000000, 9.469529130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.575212619999999 ] # 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: La # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - 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