# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4d130d4-8108-426c-baf1-448fcf1831d1/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 HfNCl / R-3m (166) / materials id 541911](https://mdr.nims.go.jp/datasets/7ad9f0a3-094d-4710-9eda-236651ccbe34) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.774994903333335, 1.024793786666665, 9.607961599999989 ] # a - [ -1.774994906666665, 1.024793786666665, 9.607961599999989 ] # b - [ 0.000000003333335, -2.049587573333334, 9.607961599999989 ] # c points: - symbol: Hf # 1 coordinates: [ 0.878158960000000, 0.878158950000001, 0.878158960000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.121841050000000, 0.121841050000000, 0.121841050000000 ] mass: 178.490000 - symbol: Cl # 3 coordinates: [ 0.606750440000000, 0.606750450000001, 0.606750440000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.393249560000000, 0.393249570000000, 0.393249560000000 ] mass: 35.453000 - symbol: N # 5 coordinates: [ 0.803814850000000, 0.803814840000000, 0.803814850000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.196185150000000, 0.196185150000001, 0.196185150000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.281690949417120, 0.162634345860220, 0.034693449787865 ] # a* - [ -0.281690949417120, 0.162634344943968, 0.034693449787865 ] # b* - [ 0.000000000000000, -0.325268690804188, 0.034693449787865 ] # c*unit_cell: lattice: - [ 3.549989810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.774994910000000, 3.074381360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.823884799999998 ] # c points: - symbol: Hf # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211492290000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121841050000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544825620000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.455174380000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878158950000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788507710000000 ] mass: 178.490000 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273417110000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059916230000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.606750440000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.393249560000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.940083770000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726582890000000 ] mass: 35.453000 reduced_to: 8 - symbol: N # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.137148180000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.196185150000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470481520000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529518480000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803814850000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.862851820000000 ] mass: 14.006700 reduced_to: 14supercell: lattice: - [ 7.099979620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.549989820000000, 6.148762720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.823884799999998 ] # c points: - symbol: Hf # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.211492290000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211492290000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211492290000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211492290000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121841050000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121841050000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121841050000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.121841050000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.544825620000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.544825620000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.544825620000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.544825620000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.455174380000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.455174380000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.455174380000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.455174380000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878158950000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.878158950000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.878158950000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.878158950000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.788507710000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.788507710000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.788507710000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.788507710000000 ] mass: 178.490000 reduced_to: 5 - symbol: Cl # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.273417110000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.273417110000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.273417110000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.273417110000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.059916230000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.059916230000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.059916230000000 ] mass: 35.453000 reduced_to: 29 - 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symbol: N # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.137148180000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.137148180000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.137148180000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.196185150000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.196185150000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.196185150000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.196185150000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.470481520000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.470481520000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.470481520000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.470481520000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.529518480000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.529518480000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.529518480000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.529518480000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803814850000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.803814850000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.803814850000000 ] mass: 14.006700 reduced_to: 49 - 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