# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f67b949-9edc-4e51-9df2-02323836013d/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 Hg6BiSb4Br7 / Pa-3 (205) / materials id 568828](https://mdr.nims.go.jp/datasets/33e01729-22ce-4801-b934-e0690df18b57) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.033539920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.033539920000001, 0.000000000000000 ] # b - 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symbol: Hg # 10 coordinates: [ 0.553777840000000, 0.180058880000000, 0.796087520000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.180058880000000, 0.703912480000000, 0.053777840000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.446222160000000, 0.819941120000000, 0.203912480000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.319941120000000, 0.296087520000000, 0.553777840000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.180058880000000, 0.796087520000000, 0.553777840000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.296087520000000, 0.946222160000000, 0.819941120000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.680058880000000, 0.703912480000000, 0.446222160000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.796087520000000, 0.553777840000000, 0.180058880000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.203912480000000, 0.053777840000000, 0.319941120000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.553777840000000, 0.319941120000000, 0.296087520000000 ] mass: 200.590000 - 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symbol: Br # 57 coordinates: [ 0.948218160000000, 0.790935620000000, 0.045816220000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.551781840000000, 0.290935620000000, 0.045816220000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.545816220000000, 0.551781840000000, 0.209064380000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.790935620000000, 0.045816220000000, 0.948218160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.709064380000000, 0.545816220000000, 0.948218160000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.709064380000000, 0.954183780000000, 0.448218160000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.448218160000000, 0.790935620000000, 0.454183780000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.290935620000000, 0.045816220000000, 0.551781840000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.545816220000000, 0.948218160000000, 0.709064380000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.051781840000000, 0.209064380000000, 0.954183780000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.454183780000000, 0.051781840000000, 0.290935620000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.290935620000000, 0.454183780000000, 0.051781840000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.051781840000000, 0.290935620000000, 0.454183780000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.448218160000000, 0.709064380000000, 0.954183780000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 72supercell: lattice: - [ 13.033539920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.033539920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.033539920000001 ] # c points: - symbol: Hg # 1 coordinates: [ 0.680058880000000, 0.796087520000000, 0.946222160000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.819941120000000, 0.203912480000000, 0.446222160000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.703912480000000, 0.053777840000000, 0.180058880000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.296087520000000, 0.553777840000000, 0.319941120000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.946222160000000, 0.680058880000000, 0.796087520000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.053777840000000, 0.319941120000000, 0.203912480000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.446222160000000, 0.680058880000000, 0.703912480000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.796087520000000, 0.946222160000000, 0.680058880000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.319941120000000, 0.203912480000000, 0.053777840000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.553777840000000, 0.180058880000000, 0.796087520000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.180058880000000, 0.703912480000000, 0.053777840000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.446222160000000, 0.819941120000000, 0.203912480000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.319941120000000, 0.296087520000000, 0.553777840000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.180058880000000, 0.796087520000000, 0.553777840000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.296087520000000, 0.946222160000000, 0.819941120000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.680058880000000, 0.703912480000000, 0.446222160000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.796087520000000, 0.553777840000000, 0.180058880000000 ] mass: 200.590000 reduced_to: 17 - 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