# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc6d1167-2479-421f-a589-76109e02b70c/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 SnHg6(P2Cl3)2 / P2_13 (198) / materials id 568612](https://mdr.nims.go.jp/datasets/faf3581b-76cc-45e7-b2f0-ed71de8307f7) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.872131610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.872131610000000, 0.000000000000000 ] # b - 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symbol: Cl # 61 coordinates: [ 0.473305270000000, 0.736333170000000, 0.797363890000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.792189730000000, 0.058811520000000, 0.257076480000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.297363890000000, 0.026694730000000, 0.263666830000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.558811520000000, 0.242923520000000, 0.207810270000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.941188480000000, 0.757076480000000, 0.707810270000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.263666830000000, 0.297363890000000, 0.026694730000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.202636110000000, 0.973305270000000, 0.763666830000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.207810270000000, 0.558811520000000, 0.242923520000000 ] mass: 35.453000 reduced_to: 68supercell: lattice: - [ 11.872131610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.872131610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.872131610000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.722626590000000, 0.722626590000000, 0.722626590000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.777373410000000, 0.277373410000000, 0.222626590000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.222626590000000, 0.777373410000000, 0.277373410000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.277373410000000, 0.222626590000000, 0.777373410000000 ] mass: 118.710000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.971999140000000, 0.015045430000000, 0.760476530000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.977581910000000, 0.762775740000000, 0.464683870000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.528000860000000, 0.984954570000000, 0.260476530000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.484954570000000, 0.239523470000000, 0.471999140000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.739523470000000, 0.028000860000000, 0.515045430000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.260476530000000, 0.528000860000000, 0.984954570000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.984954570000000, 0.260476530000000, 0.528000860000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.028000860000000, 0.515045430000000, 0.739523470000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.022418090000000, 0.262775740000000, 0.035316130000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.522418090000000, 0.237224260000000, 0.964683870000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.515045430000000, 0.739523470000000, 0.028000860000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.239523470000000, 0.471999140000000, 0.484954570000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.262775740000000, 0.035316130000000, 0.022418090000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.015045430000000, 0.760476530000000, 0.971999140000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.535316130000000, 0.477581910000000, 0.737224260000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.477581910000000, 0.737224260000000, 0.535316130000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.035316130000000, 0.022418090000000, 0.262775740000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.760476530000000, 0.971999140000000, 0.015045430000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.737224260000000, 0.535316130000000, 0.477581910000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.464683870000000, 0.977581910000000, 0.762775740000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.237224260000000, 0.964683870000000, 0.522418090000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.471999140000000, 0.484954570000000, 0.239523470000000 ] mass: 200.590000 reduced_to: 26 - 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