# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02ae5b24-95fd-4a93-9b04-0ba16375d647/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 TlCdI3 / Pnma (62) / materials id 27252](https://mdr.nims.go.jp/datasets/248dc21f-4d1d-49f4-b153-98a7b0a21947) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.896173610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.367355540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.020494230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.668204660000000, 0.250000000000000, 0.055738700000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.331795340000000, 0.750000000000000, 0.944261300000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.168204660000000, 0.250000000000000, 0.444261300000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.831795340000000, 0.750000000000000, 0.555738700000000 ] mass: 112.411000 - symbol: I # 5 coordinates: [ 0.977224890000000, 0.750000000000000, 0.391178900000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.022775110000000, 0.250000000000000, 0.608821100000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.477224890000000, 0.750000000000000, 0.108821100000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.522775110000000, 0.250000000000000, 0.891178900000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.840001850000000, 0.750000000000000, 0.988603290000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.159998150000000, 0.250000000000000, 0.011396710000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.340001850000000, 0.750000000000000, 0.511396710000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.659998150000000, 0.250000000000000, 0.488603290000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.703292980000000, 0.750000000000000, 0.715943430000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.296707020000000, 0.250000000000000, 0.284056570000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.203292980000000, 0.750000000000000, 0.784056570000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.796707020000000, 0.250000000000000, 0.215943430000000 ] mass: 126.904470 - symbol: Tl # 17 coordinates: [ 0.935898510000000, 0.250000000000000, 0.823890240000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.064101490000000, 0.750000000000000, 0.176109760000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.435898510000000, 0.250000000000000, 0.676109760000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.564101490000000, 0.750000000000000, 0.323890240000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.101049156917529, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228971511671340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062420046825235 ] # c*unit_cell: lattice: - [ 9.896173610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.367355540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.020494230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.668204660000000, 0.250000000000000, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.331795340000000, 0.750000000000000, 0.944261300000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.168204660000000, 0.250000000000000, 0.444261300000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.831795340000000, 0.750000000000000, 0.555738700000000 ] mass: 112.411000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.977224890000000, 0.750000000000000, 0.391178900000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.022775110000000, 0.250000000000000, 0.608821100000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.477224890000000, 0.750000000000000, 0.108821100000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.522775110000000, 0.250000000000000, 0.891178900000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.840001850000000, 0.750000000000000, 0.988603290000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.159998150000000, 0.250000000000000, 0.011396710000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.340001850000000, 0.750000000000000, 0.511396710000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.659998150000000, 0.250000000000000, 0.488603290000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.703292980000000, 0.750000000000000, 0.715943430000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.296707020000000, 0.250000000000000, 0.284056570000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.203292980000000, 0.750000000000000, 0.784056570000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.796707020000000, 0.250000000000000, 0.215943430000000 ] mass: 126.904470 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.935898510000000, 0.250000000000000, 0.823890240000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.064101490000000, 0.750000000000000, 0.176109760000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.435898510000000, 0.250000000000000, 0.676109760000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.564101490000000, 0.750000000000000, 0.323890240000000 ] mass: 204.383300 reduced_to: 20supercell: lattice: - [ 19.792347220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.102066620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.020494230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.334102330000000, 0.083333333333333, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.834102330000000, 0.083333333333333, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.334102330000000, 0.416666666666667, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.834102330000000, 0.416666666666667, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.334102330000000, 0.750000000000000, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.834102330000000, 0.750000000000000, 0.055738700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.165897670000000, 0.250000000000000, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.665897670000000, 0.250000000000000, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.165897670000000, 0.583333333333333, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 10 coordinates: [ 0.665897670000000, 0.583333333333333, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 11 coordinates: [ 0.165897670000000, 0.916666666666667, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 12 coordinates: [ 0.665897670000000, 0.916666666666667, 0.944261300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 13 coordinates: [ 0.084102330000000, 0.083333333333333, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.584102330000000, 0.083333333333333, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.084102330000000, 0.416666666666667, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.584102330000000, 0.416666666666667, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.084102330000000, 0.750000000000000, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.584102330000000, 0.750000000000000, 0.444261300000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 19 coordinates: [ 0.415897670000000, 0.250000000000000, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.915897670000000, 0.250000000000000, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.415897670000000, 0.583333333333333, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 22 coordinates: [ 0.915897670000000, 0.583333333333333, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 23 coordinates: [ 0.415897670000000, 0.916666666666667, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.915897670000000, 0.916666666666667, 0.555738700000000 ] mass: 112.411000 reduced_to: 19 - symbol: I # 25 coordinates: [ 0.488612445000000, 0.250000000000000, 0.391178900000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.988612445000000, 0.250000000000000, 0.391178900000000 ] mass: 126.904470 reduced_to: 25 - 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