# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ebbf8d0-f76b-4f46-a719-171441f30707/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 CaC2 / C2/c (15) / materials id 1575](https://mdr.nims.go.jp/datasets/73feee6f-b2b6-4cde-9dc7-1afea3015ffd) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.257814750000000, -2.041916245000000, 0.037769705000000 ] # a - [ 3.257814750000000, 2.041916245000000, 0.037769705000000 ] # b - [ -2.098715290000000, 0.000000000000000, 6.983736780000000 ] # c points: - symbol: C # 1 coordinates: [ 0.854226010000000, 0.575447050000000, 0.939210380000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.424552950000000, 0.145773990000000, 0.560789620000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.575447050000000, 0.854226010000000, 0.439210380000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.145773990000000, 0.424552950000000, 0.060789620000000 ] mass: 12.010700 - symbol: Ca # 5 coordinates: [ 0.171434500000000, 0.828565500000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.828565500000000, 0.171434500000000, 0.250000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.152944248666545, -0.244868025916509, 0.045961989019013 ] # a* - [ 0.152944248666545, 0.244868025916509, 0.045961989019013 ] # b* - [ -0.001654317548200, 0.000000000000000, 0.142692671539530 ] # c*unit_cell: lattice: - [ 6.515629500000000, 0.000000000000000, 0.075539410000000 ] # a - [ 0.000000000000000, 4.083832490000000, 0.000000000000000 ] # b - [ -2.098715290000000, 0.000000000000000, 6.983736780000000 ] # c points: - symbol: C # 1 coordinates: [ 0.714836530000000, 0.860610520000000, 0.939210380000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.285163470000000, 0.860610520000000, 0.560789620000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.714836530000000, 0.139389480000000, 0.439210380000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.285163470000000, 0.139389480000000, 0.060789620000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.214836530000000, 0.360610520000000, 0.939210380000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.785163470000000, 0.360610520000000, 0.560789620000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 7 coordinates: [ 0.214836530000000, 0.639389480000000, 0.439210380000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 8 coordinates: [ 0.785163470000000, 0.639389480000000, 0.060789620000000 ] mass: 12.010700 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.328565500000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.671434500000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.828565500000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.171434500000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10supercell: lattice: - [ 13.031259000000000, 0.000000000000000, 0.151078820000000 ] # a - [ 0.000000000000000, 12.251497470000000, 0.000000000000000 ] # b - [ -4.197430580000000, 0.000000000000000, 13.967473560000000 ] # c points: - symbol: C # 1 coordinates: [ 0.357418265000000, 0.286870173333333, 0.469605190000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: C # 92 coordinates: [ 0.892581735000000, 0.213129826666667, 0.530394810000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 93 coordinates: [ 0.392581735000000, 0.546463160000000, 0.530394810000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 94 coordinates: [ 0.892581735000000, 0.546463160000000, 0.530394810000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 95 coordinates: [ 0.392581735000000, 0.879796493333333, 0.530394810000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 96 coordinates: [ 0.892581735000000, 0.879796493333333, 0.530394810000000 ] mass: 12.010700 reduced_to: 37 - symbol: Ca # 97 coordinates: [ 0.250000000000000, 0.109521833333333, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.750000000000000, 0.109521833333333, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.250000000000000, 0.442855166666667, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.750000000000000, 0.442855166666667, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.250000000000000, 0.776188500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 102 coordinates: [ 0.750000000000000, 0.776188500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 103 coordinates: [ 0.250000000000000, 0.109521833333333, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 104 coordinates: [ 0.750000000000000, 0.109521833333333, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 105 coordinates: [ 0.250000000000000, 0.442855166666667, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 106 coordinates: [ 0.750000000000000, 0.442855166666667, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 107 coordinates: [ 0.250000000000000, 0.776188500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 108 coordinates: [ 0.750000000000000, 0.776188500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 109 coordinates: [ 0.250000000000000, 0.223811500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.750000000000000, 0.223811500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.250000000000000, 0.557144833333333, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.750000000000000, 0.557144833333333, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 113 coordinates: [ 0.250000000000000, 0.890478166666667, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 114 coordinates: [ 0.750000000000000, 0.890478166666667, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 115 coordinates: [ 0.250000000000000, 0.223811500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 116 coordinates: [ 0.750000000000000, 0.223811500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 117 coordinates: [ 0.250000000000000, 0.557144833333333, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 118 coordinates: [ 0.750000000000000, 0.557144833333333, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 119 coordinates: [ 0.250000000000000, 0.890478166666667, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 120 coordinates: [ 0.750000000000000, 0.890478166666667, 0.625000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 121 coordinates: [ 0.000000000000000, 0.276188500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 122 coordinates: [ 0.500000000000000, 0.276188500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 123 coordinates: [ 0.000000000000000, 0.609521833333333, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 124 coordinates: [ 0.500000000000000, 0.609521833333333, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 125 coordinates: [ 0.000000000000000, 0.942855166666667, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 126 coordinates: [ 0.500000000000000, 0.942855166666667, 0.375000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 127 coordinates: [ 0.000000000000000, 0.276188500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 128 coordinates: [ 0.500000000000000, 0.276188500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 129 coordinates: [ 0.000000000000000, 0.609521833333333, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 130 coordinates: [ 0.500000000000000, 0.609521833333333, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 131 coordinates: [ 0.000000000000000, 0.942855166666667, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 132 coordinates: [ 0.500000000000000, 0.942855166666667, 0.875000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 133 coordinates: [ 0.000000000000000, 0.057144833333333, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 134 coordinates: [ 0.500000000000000, 0.057144833333333, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 135 coordinates: [ 0.000000000000000, 0.390478166666667, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 136 coordinates: [ 0.500000000000000, 0.390478166666667, 0.125000000000000 ] mass: 40.078000 reduced_to: 109 - 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