# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0846e989-9855-481f-b091-3281f7c8988b/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 Hg4AsI5 / Cmce (64) / materials id 567798](https://mdr.nims.go.jp/datasets/87cf45ed-d3a2-4916-9d11-fd5d34308a8b) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.964514555000000, -6.012413035000000, 0.000000000000000 ] # a - [ 5.964514555000000, 6.012413035000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.796282860000002 ] # c points: - symbol: Hg # 1 coordinates: [ 0.731889320000000, 0.935525340000000, 0.171953590000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.559718230000000, 0.440281770000000, 0.169452070000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.732153040000000, 0.267846960000000, 0.328988050000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.268110680000000, 0.064474660000000, 0.828046410000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.232153040000000, 0.767846960000000, 0.171011950000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.768110680000000, 0.564474660000000, 0.671953590000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.064474660000000, 0.268110680000000, 0.171953590000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.231889320000000, 0.435525340000000, 0.328046410000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.440281770000000, 0.559718230000000, 0.830547930000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.767846960000000, 0.232153040000000, 0.828988050000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.940281770000000, 0.059718230000000, 0.669452070000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.059718230000000, 0.940281770000000, 0.330547930000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.935525340000000, 0.731889320000000, 0.828046410000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.267846960000000, 0.732153040000000, 0.671011950000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.435525340000000, 0.231889320000000, 0.671953590000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.564474660000000, 0.768110680000000, 0.328046410000000 ] mass: 200.590000 - symbol: As # 17 coordinates: [ 0.103326510000000, 0.896673490000000, 0.749560280000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.896673490000000, 0.103326510000000, 0.250439720000000 ] mass: 74.921600 - 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symbol: I # 76 coordinates: [ 0.828456360000000, 0.609376240000000, 0.079677300000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.275870710000000, 0.079195770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 78 coordinates: [ 0.171543640000000, 0.390623760000000, 0.920322700000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 79 coordinates: [ 0.750000000000000, 0.643340360000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 80 coordinates: [ 0.171543640000000, 0.609376240000000, 0.079677300000000 ] mass: 126.904470 reduced_to: 60supercell: lattice: - [ 11.929029110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.024826070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.796282860000002 ] # c points: - symbol: Hg # 1 coordinates: [ 0.833707330000000, 0.101818010000000, 0.171953590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.940281770000000, 0.169452070000000 ] mass: 200.590000 reduced_to: 2 - 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