# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/728be6b6-0671-4d4b-b9b5-4760628a01dd/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 TmCuS2 / Pnma (62) / materials id 12455](https://mdr.nims.go.jp/datasets/cbeea42a-1634-43d6-809b-300a83b50f19) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.051749709999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.852880930000000, 0.000000000000000 ] # b - 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symbol: Cu # 10 coordinates: [ 0.542814050000000, 0.750000000000000, 0.628025250000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.042814050000000, 0.750000000000000, 0.871974750000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.457185950000000, 0.250000000000000, 0.371974750000000 ] mass: 63.546000 - symbol: Tm # 13 coordinates: [ 0.132333250000000, 0.250000000000000, 0.504953700000000 ] mass: 168.934210 - symbol: Tm # 14 coordinates: [ 0.867666750000000, 0.750000000000000, 0.495046300000000 ] mass: 168.934210 - symbol: Tm # 15 coordinates: [ 0.367666750000000, 0.750000000000000, 0.004953700000000 ] mass: 168.934210 - symbol: Tm # 16 coordinates: [ 0.632333250000000, 0.250000000000000, 0.995046300000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.076618079737908, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.259546043121556, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163254303715260 ] # c*unit_cell: lattice: - 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symbol: S # 62 coordinates: [ 0.042557400000000, 0.437500000000000, 0.626637440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.042557400000000, 0.687500000000000, 0.626637440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.042557400000000, 0.937500000000000, 0.626637440000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.957185950000000, 0.062500000000000, 0.064012625000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.957185950000000, 0.312500000000000, 0.064012625000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.957185950000000, 0.562500000000000, 0.064012625000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.957185950000000, 0.812500000000000, 0.064012625000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.957185950000000, 0.062500000000000, 0.564012625000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.957185950000000, 0.312500000000000, 0.564012625000000 ] mass: 63.546000 reduced_to: 65 - 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symbol: Cu # 80 coordinates: [ 0.542814050000000, 0.937500000000000, 0.814012625000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.042814050000000, 0.187500000000000, 0.435987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.042814050000000, 0.437500000000000, 0.435987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.042814050000000, 0.687500000000000, 0.435987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.042814050000000, 0.937500000000000, 0.435987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.042814050000000, 0.187500000000000, 0.935987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.042814050000000, 0.437500000000000, 0.935987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.042814050000000, 0.687500000000000, 0.935987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.042814050000000, 0.937500000000000, 0.935987375000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.457185950000000, 0.062500000000000, 0.185987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.457185950000000, 0.312500000000000, 0.185987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.457185950000000, 0.562500000000000, 0.185987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.457185950000000, 0.812500000000000, 0.185987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.457185950000000, 0.062500000000000, 0.685987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.457185950000000, 0.312500000000000, 0.685987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.457185950000000, 0.562500000000000, 0.685987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.457185950000000, 0.812500000000000, 0.685987375000000 ] mass: 63.546000 reduced_to: 89 - symbol: Tm # 97 coordinates: [ 0.132333250000000, 0.062500000000000, 0.252476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 98 coordinates: [ 0.132333250000000, 0.312500000000000, 0.252476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 99 coordinates: [ 0.132333250000000, 0.562500000000000, 0.252476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 100 coordinates: [ 0.132333250000000, 0.812500000000000, 0.252476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 101 coordinates: [ 0.132333250000000, 0.062500000000000, 0.752476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 102 coordinates: [ 0.132333250000000, 0.312500000000000, 0.752476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 103 coordinates: [ 0.132333250000000, 0.562500000000000, 0.752476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 104 coordinates: [ 0.132333250000000, 0.812500000000000, 0.752476850000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 105 coordinates: [ 0.867666750000000, 0.187500000000000, 0.247523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 106 coordinates: [ 0.867666750000000, 0.437500000000000, 0.247523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 107 coordinates: [ 0.867666750000000, 0.687500000000000, 0.247523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 108 coordinates: [ 0.867666750000000, 0.937500000000000, 0.247523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 109 coordinates: [ 0.867666750000000, 0.187500000000000, 0.747523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 110 coordinates: [ 0.867666750000000, 0.437500000000000, 0.747523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 111 coordinates: [ 0.867666750000000, 0.687500000000000, 0.747523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 112 coordinates: [ 0.867666750000000, 0.937500000000000, 0.747523150000000 ] mass: 168.934210 reduced_to: 105 - symbol: Tm # 113 coordinates: [ 0.367666750000000, 0.187500000000000, 0.002476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 114 coordinates: [ 0.367666750000000, 0.437500000000000, 0.002476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 115 coordinates: [ 0.367666750000000, 0.687500000000000, 0.002476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 116 coordinates: [ 0.367666750000000, 0.937500000000000, 0.002476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 117 coordinates: [ 0.367666750000000, 0.187500000000000, 0.502476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 118 coordinates: [ 0.367666750000000, 0.437500000000000, 0.502476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 119 coordinates: [ 0.367666750000000, 0.687500000000000, 0.502476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 120 coordinates: [ 0.367666750000000, 0.937500000000000, 0.502476850000000 ] mass: 168.934210 reduced_to: 113 - symbol: Tm # 121 coordinates: [ 0.632333250000000, 0.062500000000000, 0.497523150000000 ] mass: 168.934210 reduced_to: 121 - symbol: Tm # 122 coordinates: [ 0.632333250000000, 0.312500000000000, 0.497523150000000 ] mass: 168.934210 reduced_to: 121 - 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