# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3826b74-2314-42e2-95b3-c9cd89420575/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 MnI2 / P-3m1 (164) / materials id 28013](https://mdr.nims.go.jp/datasets/d418f610-31b4-4a10-b02b-9b37b2504edf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.814898710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.907449350000000, 3.303799190000000, 0.000000000000000 ] # b - 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symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227531580000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 15.259594840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.629797400000000, 13.215196760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.395801910000003 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 1 - 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