# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdf0709e-4610-4164-9e96-2251e03d1e96/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 HgS / P3_221 (154) / materials id 9252](https://mdr.nims.go.jp/datasets/ae947d16-3648-4447-89f1-45e0bda99cc7) ## 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: "P3_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.111019510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.055509750000000, 3.560247320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.396060130000000 ] # c points: - symbol: S # 1 coordinates: [ 0.491314610000000, 0.491314610000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.508685390000000, 0.833333330000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.508685390000000, 0.000000000000000, 0.166666670000000 ] mass: 32.065000 - symbol: Hg # 4 coordinates: [ 0.301043080000000, 0.301043080000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.698956920000000, 0.333333330000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.698956920000000, 0.000000000000000, 0.666666670000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.243248663152173, 0.140439681247694, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.280879363178623, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106427586261094 ] # c*unit_cell: lattice: - [ 4.111019510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.055509750000000, 3.560247320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.396060130000000 ] # c points: - symbol: S # 1 coordinates: [ 0.491314610000000, 0.491314610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.508685390000000, 0.833333330000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.508685390000000, 0.000000000000000, 0.166666670000000 ] mass: 32.065000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.301043080000000, 0.301043080000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.698956920000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.698956920000000, 0.000000000000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 6supercell: lattice: - [ 12.333058530000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.166529250000000, 10.680741960000001, 0.000000000000000 ] # b - 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symbol: Hg # 72 coordinates: [ 0.767014360000000, 0.767014360000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.232985640000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.333333333333333, 0.232985640000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.666666666666667, 0.232985640000000, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.000000000000000, 0.566318973333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333333333333, 0.566318973333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.666666666666667, 0.566318973333333, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.899652306666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.333333333333333, 0.899652306666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.666666666666667, 0.899652306666667, 0.166666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.000000000000000, 0.232985640000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.333333333333333, 0.232985640000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666666666667, 0.232985640000000, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 85 coordinates: [ 0.000000000000000, 0.566318973333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 86 coordinates: [ 0.333333333333333, 0.566318973333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 87 coordinates: [ 0.666666666666667, 0.566318973333333, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 88 coordinates: [ 0.000000000000000, 0.899652306666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 89 coordinates: [ 0.333333333333333, 0.899652306666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.666666666666667, 0.899652306666667, 0.666666665000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.232985640000000, 0.000000000000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 92 coordinates: [ 0.566318973333333, 0.000000000000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 93 coordinates: [ 0.899652306666667, 0.000000000000000, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 94 coordinates: [ 0.232985640000000, 0.333333333333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 95 coordinates: [ 0.566318973333333, 0.333333333333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 96 coordinates: [ 0.899652306666667, 0.333333333333333, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 97 coordinates: [ 0.232985640000000, 0.666666666666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 98 coordinates: [ 0.566318973333333, 0.666666666666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.899652306666667, 0.666666666666667, 0.333333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.232985640000000, 0.000000000000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 101 coordinates: [ 0.566318973333333, 0.000000000000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 102 coordinates: [ 0.899652306666667, 0.000000000000000, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 103 coordinates: [ 0.232985640000000, 0.333333333333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 104 coordinates: [ 0.566318973333333, 0.333333333333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 105 coordinates: [ 0.899652306666667, 0.333333333333333, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 106 coordinates: [ 0.232985640000000, 0.666666666666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 107 coordinates: [ 0.566318973333333, 0.666666666666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.899652306666667, 0.666666666666667, 0.833333335000000 ] mass: 200.590000 reduced_to: 91born_effective_charge:- # 1 (S) - [ -2.308557250000000, 0.371622880000000, -0.219155070000000 ] - [ 0.371622870000000, -1.879444110000000, 0.126529240000000 ] - [ -0.291261720000000, 0.168160040000000, -2.472800780000000 ]- # 2 (S) - [ -2.308557245377409, -0.371622870348782, 0.219155070552942 ] - [ -0.371622884988926, -1.879444114622591, 0.126529238426716 ] - [ 0.291261727350245, 0.168160028087096, -2.472800780000000 ]- # 3 (S) - [ -1.664887544622591, 0.000000009732857, -0.000000000552942 ] - [ -0.000000004395149, -2.523113815377409, -0.253058478426716 ] - [ -0.000000007350245, -0.336320068087096, -2.472800780000000 ]- # 4 (Hg) - [ 2.300263510000000, -0.357257700000000, -0.148143420000000 ] - [ -0.357257700000000, 1.887737850000000, 0.085530640000000 ] - [ 0.346414670000000, -0.200002600000000, 2.472800780000000 ]- # 5 (Hg) - [ 2.300263508897600, 0.357257698406082, 0.148143416630545 ] - 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