# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4854bfdc-bb2e-44c8-bad2-24421d5951b5/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 TlAgI2 / I4/mcm (140) / materials id 27801](https://mdr.nims.go.jp/datasets/07cd591f-3884-44a1-bbd9-36a09b882493) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.089323615000000, 4.089323615000000, 3.780950345000000 ] # a - [ 4.089323615000000, -4.089323615000000, 3.780950345000000 ] # b - [ 4.089323615000000, 4.089323615000000, -3.780950345000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: I # 5 coordinates: [ 0.681488980000000, 0.181488980000000, 0.862977960000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.181488980000000, 0.318511020000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.818511020000000, 0.681488980000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.318511020000000, 0.818511020000000, 0.137022040000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.122269609127034, 0.132241884811106 ] # a* - [ 0.122269609127034, 0.000000000000000, 0.132241884811106 ] # b* - [ 0.122269609127034, 0.122269609127034, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.178647229999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.178647229999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.561900690000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - 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