# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71efc7ee-5faf-44de-889c-8f2178102d39/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 TeI4 / Pmn2_1 (31) / materials id 567269](https://mdr.nims.go.jp/datasets/d869c586-e062-4c31-9887-dedd14bab92a) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.678313280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.945659530000000, 0.000000000000000 ] # b - 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symbol: I # 10 coordinates: [ 0.500000000000000, 0.952408080000000, 0.252719040000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.428507370000000, 0.083894760000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.129128680000000, 0.556184330000000, 0.830831390000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.500000000000000, 0.903817380000000, 0.742908530000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.744223340000000, 0.068712160000000, 0.743101020000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.870871320000000, 0.556184330000000, 0.830831390000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.124823820000000, 0.081183970000000, 0.006548540000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.375176180000000, 0.918816030000000, 0.506548540000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.863945860000000, 0.072648380000000, 0.494478170000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.120612310000000, 0.587265910000000, 0.328205940000000 ] mass: 126.904470 - 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symbol: I # 40 coordinates: [ 0.255776660000000, 0.068712160000000, 0.743101020000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.059958101470558, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143974808393754, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069190939652641 ] # c*unit_cell: lattice: - [ 16.678313280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.945659530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.452759349999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.344465730000000, 0.392032160000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.358575290000000, 0.687461260000000, 0.160318280000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.858575290000000, 0.312538740000000, 0.660318280000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.310109690000000, 0.928868520000000 ] mass: 127.600000 reduced_to: 4 - 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