# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eff392d2-a4c0-4536-b145-5750d0de6e7b/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 Hg3TeCl4 / Pbca (61) / materials id 29102](https://mdr.nims.go.jp/datasets/e1bae3b6-1730-44f7-9336-ed7525dc81af) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.459308770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.124366860000000, 0.000000000000000 ] # b - 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symbol: Te # 40 coordinates: [ 0.413399340000000, 0.109194900000000, 0.596929100000000 ] mass: 127.600000 - symbol: Hg # 41 coordinates: [ 0.079564000000000, 0.090654660000000, 0.183637300000000 ] mass: 200.590000 - symbol: Hg # 42 coordinates: [ 0.810842550000000, 0.317674830000000, 0.228339930000000 ] mass: 200.590000 - symbol: Hg # 43 coordinates: [ 0.689157450000000, 0.682325170000000, 0.728339930000000 ] mass: 200.590000 - symbol: Hg # 44 coordinates: [ 0.189157450000000, 0.817674830000000, 0.271660070000000 ] mass: 200.590000 - symbol: Hg # 45 coordinates: [ 0.689157450000000, 0.817674830000000, 0.228339930000000 ] mass: 200.590000 - symbol: Hg # 46 coordinates: [ 0.189157450000000, 0.682325170000000, 0.771660070000000 ] mass: 200.590000 - symbol: Hg # 47 coordinates: [ 0.310842550000000, 0.317674830000000, 0.271660070000000 ] mass: 200.590000 - symbol: Hg # 48 coordinates: [ 0.810842550000000, 0.182325170000000, 0.728339930000000 ] mass: 200.590000 - symbol: Hg # 49 coordinates: [ 0.310842550000000, 0.182325170000000, 0.771660070000000 ] mass: 200.590000 - 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symbol: Hg # 64 coordinates: [ 0.219333820000000, 0.081490470000000, 0.485029570000000 ] mass: 200.590000 reduced_to: 64supercell: lattice: - [ 22.918617540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.124366860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.721997040000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.409837415000000, 0.096592270000000, 0.221844530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.909837415000000, 0.096592270000000, 0.221844530000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.159837415000000, 0.403407730000000, 0.778155470000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.659837415000000, 0.403407730000000, 0.778155470000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.090162585000000, 0.596592270000000, 0.278155470000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.590162585000000, 0.596592270000000, 0.278155470000000 ] mass: 35.453000 reduced_to: 5 - 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