# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2ce09be-39cd-4582-9630-896037f1be44/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 SnI2 / P4_2/mnm (136) / materials id 978846](https://mdr.nims.go.jp/datasets/c19aa8d7-e317-4b9c-873c-0a96a1232ffa) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.479415980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.479415980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.541240930000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: I # 3 coordinates: [ 0.295886790000000, 0.295886790000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.704113210000000, 0.704113210000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.795886790000000, 0.204113210000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.204113210000000, 0.795886790000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.133700278561054, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133700278561054, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.220204128213915 ] # c*unit_cell: lattice: - [ 7.479415980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.479415980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.541240930000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.295886790000000, 0.295886790000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.704113210000000, 0.704113210000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.795886790000000, 0.204113210000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.204113210000000, 0.795886790000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 14.958831959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.958831959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.164963719999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: I # 33 coordinates: [ 0.147943395000000, 0.147943395000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.647943395000000, 0.147943395000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.147943395000000, 0.647943395000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.647943395000000, 0.647943395000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.147943395000000, 0.147943395000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.647943395000000, 0.147943395000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.147943395000000, 0.647943395000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.647943395000000, 0.647943395000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.147943395000000, 0.147943395000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 42 coordinates: [ 0.647943395000000, 0.147943395000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 43 coordinates: [ 0.147943395000000, 0.647943395000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 44 coordinates: [ 0.647943395000000, 0.647943395000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 45 coordinates: [ 0.147943395000000, 0.147943395000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 46 coordinates: [ 0.647943395000000, 0.147943395000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 47 coordinates: [ 0.147943395000000, 0.647943395000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 48 coordinates: [ 0.647943395000000, 0.647943395000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.352056605000000, 0.352056605000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.852056605000000, 0.352056605000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.352056605000000, 0.852056605000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.852056605000000, 0.852056605000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.352056605000000, 0.352056605000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.852056605000000, 0.352056605000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.352056605000000, 0.852056605000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.852056605000000, 0.852056605000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.352056605000000, 0.352056605000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.852056605000000, 0.352056605000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.352056605000000, 0.852056605000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.852056605000000, 0.852056605000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.352056605000000, 0.352056605000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.852056605000000, 0.352056605000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - 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symbol: I # 72 coordinates: [ 0.897943395000000, 0.602056605000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.397943395000000, 0.102056605000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.897943395000000, 0.102056605000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 75 coordinates: [ 0.397943395000000, 0.602056605000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 76 coordinates: [ 0.897943395000000, 0.602056605000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.397943395000000, 0.102056605000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.897943395000000, 0.102056605000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.397943395000000, 0.602056605000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.897943395000000, 0.602056605000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - 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