# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1687f9d-12e9-418c-9004-b28999a0f105/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 NaI / Fm-3m (225) / materials id 23268](https://mdr.nims.go.jp/datasets/b7d4b9cc-2889-44ae-9d62-bb87943802b4) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.200704575000000, 3.200704575000000 ] # a - [ 3.200704575000000, 0.000000000000000, 3.200704575000000 ] # b - [ 3.200704575000000, 3.200704575000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: I # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.156215604497019, 0.156215604497019, 0.156215604497019 ] # a* - [ 0.156215604497019, -0.156215604497019, 0.156215604497019 ] # b* - [ 0.156215604497019, 0.156215604497019, -0.156215604497019 ] # c*unit_cell: lattice: - [ 6.401409150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.401409150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.401409150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5supercell: lattice: - [ 12.802818300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.802818300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.802818300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: I # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - 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