# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ede9474-b405-496a-b3e8-2b8ae5f14ac3/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 NbHg3F6 / P-31m (162) / materials id 28357](https://mdr.nims.go.jp/datasets/a769842f-4024-4e61-b32a-f676b1aecd29) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.080831290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.540415650000000, 4.400128960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.488369220000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 200.590000 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: F # 5 coordinates: [ 0.304698230000000, 0.000000000000000, 0.153967900000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.304698230000000, 0.153967900000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.695301770000000, 0.695301770000000, 0.153967900000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.695301770000000, 0.846032100000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.695301770000000, 0.000000000000000, 0.846032100000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.304698230000000, 0.304698230000000, 0.846032100000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.196818186419254, 0.113633033379115, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227266066310929, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133540423905540 ] # c*unit_cell: lattice: - [ 5.080831290000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.540415650000000, 4.400128960000000, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 7.488369220000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.304698230000000, 0.000000000000000, 0.153967900000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.304698230000000, 0.153967900000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.695301770000000, 0.695301770000000, 0.153967900000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.695301770000000, 0.846032100000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.695301770000000, 0.000000000000000, 0.846032100000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.304698230000000, 0.304698230000000, 0.846032100000000 ] mass: 18.998403 reduced_to: 10supercell: lattice: - [ 10.161662580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.080831300000000, 8.800257920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.976738440000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 1 - 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symbol: Hg # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Nb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - 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