# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2ebfe72-7cdb-4d06-8afd-de85addc959b/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 SrC2 / C2/c (15) / materials id 10497](https://mdr.nims.go.jp/datasets/7dd5b293-5ed3-436c-a840-29a603fa4ba8) ## 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: - [ 3.480828705000000, -2.189066384999999, 0.022670080000000 ] # a - [ 3.480828705000000, 2.189066384999999, 0.022670080000000 ] # b - [ -2.394832380000000, 0.000000000000000, 7.361878800000000 ] # c points: - symbol: C # 1 coordinates: [ 0.869970530000000, 0.577304390000000, 0.440993130000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.422695610000000, 0.130029470000000, 0.059006870000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.577304390000000, 0.869970530000000, 0.940993130000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.130029470000000, 0.422695610000000, 0.559006870000000 ] mass: 12.010700 - symbol: Sr # 5 coordinates: [ 0.174855450000000, 0.825144550000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.825144550000000, 0.174855450000000, 0.750000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.143340268254260, -0.228407874437303, 0.046628846398991 ] # a* - [ 0.143340268254260, 0.228407874437303, 0.046628846398991 ] # b* - [ -0.000882800555898, 0.000000000000000, 0.135547713804206 ] # c*unit_cell: lattice: - [ 6.961657410000000, 0.000000000000000, 0.045340160000000 ] # a - [ 0.000000000000000, 4.378132770000000, 0.000000000000000 ] # b - [ -2.394832380000000, 0.000000000000000, 7.361878800000000 ] # c points: - symbol: C # 1 coordinates: [ 0.723637460000000, 0.853666930000000, 0.440993130000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.276362540000000, 0.853666930000000, 0.059006870000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.223637460000000, 0.646333070000000, 0.940993130000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.776362540000000, 0.646333070000000, 0.559006870000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.223637460000000, 0.353666930000000, 0.440993130000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.776362540000000, 0.353666930000000, 0.059006870000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 7 coordinates: [ 0.723637460000000, 0.146333070000000, 0.940993130000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 8 coordinates: [ 0.276362540000000, 0.146333070000000, 0.559006870000000 ] mass: 12.010700 reduced_to: 4 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.825144550000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.674855450000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.325144550000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.174855450000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10supercell: lattice: - [ 13.923314820000000, 0.000000000000000, 0.090680320000000 ] # a - [ 0.000000000000000, 13.134398309999998, 0.000000000000000 ] # b - [ -4.789664760000000, 0.000000000000000, 14.723757600000001 ] # c points: - symbol: C # 1 coordinates: [ 0.361818730000000, 0.284555643333333, 0.220496565000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: C # 92 coordinates: [ 0.638181270000000, 0.048777690000000, 0.779503435000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 93 coordinates: [ 0.138181270000000, 0.382111023333333, 0.779503435000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 94 coordinates: [ 0.638181270000000, 0.382111023333333, 0.779503435000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 95 coordinates: [ 0.138181270000000, 0.715444356666667, 0.779503435000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 96 coordinates: [ 0.638181270000000, 0.715444356666667, 0.779503435000000 ] mass: 12.010700 reduced_to: 37 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.275048183333333, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.275048183333333, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.608381516666667, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.608381516666667, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.000000000000000, 0.941714850000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.500000000000000, 0.941714850000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.275048183333333, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.275048183333333, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.608381516666667, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.608381516666667, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.941714850000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.500000000000000, 0.941714850000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.250000000000000, 0.224951816666667, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.750000000000000, 0.224951816666667, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.250000000000000, 0.558285150000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.750000000000000, 0.558285150000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.250000000000000, 0.891618483333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.750000000000000, 0.891618483333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.250000000000000, 0.224951816666667, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 116 coordinates: [ 0.750000000000000, 0.224951816666667, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 117 coordinates: [ 0.250000000000000, 0.558285150000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 118 coordinates: [ 0.750000000000000, 0.558285150000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 119 coordinates: [ 0.250000000000000, 0.891618483333333, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 120 coordinates: [ 0.750000000000000, 0.891618483333333, 0.875000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 121 coordinates: [ 0.250000000000000, 0.108381516666667, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 122 coordinates: [ 0.750000000000000, 0.108381516666667, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 123 coordinates: [ 0.250000000000000, 0.441714850000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 124 coordinates: [ 0.750000000000000, 0.441714850000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 125 coordinates: [ 0.250000000000000, 0.775048183333333, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 126 coordinates: [ 0.750000000000000, 0.775048183333333, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 127 coordinates: [ 0.250000000000000, 0.108381516666667, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 128 coordinates: [ 0.750000000000000, 0.108381516666667, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 129 coordinates: [ 0.250000000000000, 0.441714850000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 130 coordinates: [ 0.750000000000000, 0.441714850000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 131 coordinates: [ 0.250000000000000, 0.775048183333333, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 132 coordinates: [ 0.750000000000000, 0.775048183333333, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 133 coordinates: [ 0.000000000000000, 0.058285150000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 134 coordinates: [ 0.500000000000000, 0.058285150000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 135 coordinates: [ 0.000000000000000, 0.391618483333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 136 coordinates: [ 0.500000000000000, 0.391618483333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 109 - 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