# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/932a6c03-2692-4100-b9e7-939efe93128c/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 Tl4HgI6 / P4/mnc (128) / materials id 27375](https://mdr.nims.go.jp/datasets/f1e245ed-4262-435b-9d18-28ca3d6bdf08) ## 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/mnc" number: 128 Hall_symbol: "-P 4 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.112145900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.112145900000000, 0.000000000000000 ] # b - 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symbol: I # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.701849620000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.298150380000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.201849620000000 ] mass: 126.904470 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Tl # 15 coordinates: [ 0.853312900000000, 0.353312900000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 16 coordinates: [ 0.646687100000000, 0.853312900000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 17 coordinates: [ 0.353312900000000, 0.146687100000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.146687100000000, 0.646687100000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.146687100000000, 0.646687100000000, 0.250000000000000 ] mass: 204.383300 - 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symbol: I # 3 coordinates: [ 0.675571350000000, 0.142049250000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.324428650000000, 0.857950750000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.175571350000000, 0.357950750000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.642049250000000, 0.175571350000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.357950750000000, 0.824428650000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.824428650000000, 0.642049250000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.798150380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.701849620000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.298150380000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.201849620000000 ] mass: 126.904470 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.853312900000000, 0.353312900000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.646687100000000, 0.853312900000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.353312900000000, 0.146687100000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.146687100000000, 0.646687100000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.146687100000000, 0.646687100000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.353312900000000, 0.146687100000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 20 - 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symbol: I # 15 coordinates: [ 0.824428650000000, 0.642049250000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.824428650000000, 0.642049250000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399075190000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899075190000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.350924810000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.850924810000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.149075190000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.649075190000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100924810000000 ] mass: 126.904470 reduced_to: 23 - 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