# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efa0b551-9e83-4a9b-9fa2-b0e56b86e445/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 Zn2Hg2H2Se2O11 / Pbcm (57) / materials id 759925](https://mdr.nims.go.jp/datasets/df6d1bbc-3a10-444c-a13d-b4702ea1387a) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.170769480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.494335810000001, 0.000000000000000 ] # b - 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[ 0.000000000000000, 11.494335810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.377872719999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.028006460000000, 0.671060100000000, 0.129102900000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.028006460000000, 0.671060100000000, 0.370897100000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.028006460000000, 0.828939900000000, 0.629102900000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.028006460000000, 0.828939900000000, 0.870897100000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.971993540000000, 0.171060100000000, 0.129102900000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.971993540000000, 0.171060100000000, 0.370897100000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.971993540000000, 0.328939900000000, 0.870897100000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.971993540000000, 0.328939900000000, 0.629102900000000 ] mass: 65.380000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.205028150000000, 0.921837480000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.205028150000000, 0.578162520000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.470694860000000, 0.171574370000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.470694860000000, 0.328425630000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.529305140000000, 0.671574370000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.529305140000000, 0.828425630000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.794971850000000, 0.078162520000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.794971850000000, 0.421837480000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.297499910000000, 0.807628930000000, 0.031169730000000 ] mass: 1.007940 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.219497020000000, 0.736539390000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.219497020000000, 0.763460610000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.263371160000000, 0.548641280000000, 0.117446610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.263371160000000, 0.548641280000000, 0.382553390000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.263371160000000, 0.951358720000000, 0.617446610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.263371160000000, 0.951358720000000, 0.882553390000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.477206560000000, 0.636531100000000, 0.601515410000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.477206560000000, 0.863468900000000, 0.101515410000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.477206560000000, 0.636531100000000, 0.898484590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.477206560000000, 0.863468900000000, 0.398484590000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.522793440000000, 0.136531100000000, 0.601515410000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.522793440000000, 0.363468900000000, 0.101515410000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.522793440000000, 0.363468900000000, 0.398484590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.522793440000000, 0.136531100000000, 0.898484590000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.736628840000000, 0.048641280000000, 0.117446610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.736628840000000, 0.048641280000000, 0.382553390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.736628840000000, 0.451358720000000, 0.617446610000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.736628840000000, 0.451358720000000, 0.882553390000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.780502980000000, 0.236539390000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.780502980000000, 0.263460610000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.779463470000000, 0.596362990000000, 0.453915960000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.779463470000000, 0.903637010000000, 0.546084040000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.779463470000000, 0.596362990000000, 0.046084040000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.779463470000000, 0.903637010000000, 0.953915960000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.807735190000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.807735190000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.838323970000000, 0.602872590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.838323970000000, 0.897127410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.901240770000000, 0.834381570000000, 0.142550610000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.901240770000000, 0.834381570000000, 0.357449390000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.901240770000000, 0.665618430000000, 0.642550610000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.901240770000000, 0.665618430000000, 0.857449390000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 6.170769480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.494335810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.377872719999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.028006460000000, 0.671060100000000, 0.129102900000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.028006460000000, 0.671060100000000, 0.370897100000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.028006460000000, 0.828939900000000, 0.629102900000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.028006460000000, 0.828939900000000, 0.870897100000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.971993540000000, 0.171060100000000, 0.129102900000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.971993540000000, 0.171060100000000, 0.370897100000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.971993540000000, 0.328939900000000, 0.870897100000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.971993540000000, 0.328939900000000, 0.629102900000000 ] mass: 65.380000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.205028150000000, 0.921837480000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.205028150000000, 0.578162520000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.470694860000000, 0.171574370000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 11 - 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