# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4f688d5-4c8c-44a1-be67-d20188940d81/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 RbCuO2 / Cmcm (63) / materials id 7467](https://mdr.nims.go.jp/datasets/28fb0051-9949-47f1-9265-010f337d13bd) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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[ 0.205957994043283, -0.084952511928118, 0.000000000000000 ] # a* - [ 0.205957994043283, 0.084952511928118, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184221598421690 ] # c*unit_cell: lattice: - [ 4.855359000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.771282299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.428245160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.896659460000000, 0.495840260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.603340540000000, 0.504159740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.896659460000000, 0.004159740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.603340540000000, 0.995840260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.396659460000000, 0.495840260000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Cu # 78 coordinates: [ 0.666666666666667, 0.997769600000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.997769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.333333333333333, 0.997769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.666666666666667, 0.997769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.166666666666667, 0.502230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 83 coordinates: [ 0.500000000000000, 0.502230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 84 coordinates: [ 0.833333333333333, 0.502230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 85 coordinates: [ 0.166666666666667, 0.502230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.502230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 87 coordinates: [ 0.833333333333333, 0.502230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 88 coordinates: [ 0.166666666666667, 0.502230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 89 coordinates: [ 0.500000000000000, 0.502230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 90 coordinates: [ 0.833333333333333, 0.502230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 91 coordinates: [ 0.166666666666667, 0.497769600000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.497769600000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.833333333333333, 0.497769600000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 94 coordinates: [ 0.166666666666667, 0.497769600000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 95 coordinates: [ 0.500000000000000, 0.497769600000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 96 coordinates: [ 0.833333333333333, 0.497769600000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 97 coordinates: [ 0.166666666666667, 0.497769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 98 coordinates: [ 0.500000000000000, 0.497769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 99 coordinates: [ 0.833333333333333, 0.497769600000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 100 coordinates: [ 0.000000000000000, 0.002230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 101 coordinates: [ 0.333333333333333, 0.002230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 102 coordinates: [ 0.666666666666667, 0.002230400000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.002230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 104 coordinates: [ 0.333333333333333, 0.002230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 105 coordinates: [ 0.666666666666667, 0.002230400000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 106 coordinates: [ 0.000000000000000, 0.002230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.002230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 108 coordinates: [ 0.666666666666667, 0.002230400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Rb # 109 coordinates: [ 0.166666666666667, 0.810297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.500000000000000, 0.810297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.833333333333333, 0.810297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.166666666666667, 0.810297170000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.500000000000000, 0.810297170000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.833333333333333, 0.810297170000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.166666666666667, 0.810297170000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.500000000000000, 0.810297170000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.833333333333333, 0.810297170000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.000000000000000, 0.689702830000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 119 coordinates: [ 0.333333333333333, 0.689702830000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 120 coordinates: [ 0.666666666666667, 0.689702830000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.689702830000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 122 coordinates: [ 0.333333333333333, 0.689702830000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 123 coordinates: [ 0.666666666666667, 0.689702830000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 124 coordinates: [ 0.000000000000000, 0.689702830000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 125 coordinates: [ 0.333333333333333, 0.689702830000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 126 coordinates: [ 0.666666666666667, 0.689702830000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 118 - symbol: Rb # 127 coordinates: [ 0.000000000000000, 0.310297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 128 coordinates: [ 0.333333333333333, 0.310297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 129 coordinates: [ 0.666666666666667, 0.310297170000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 130 coordinates: [ 0.000000000000000, 0.310297170000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 131 coordinates: [ 0.333333333333333, 0.310297170000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 109 - 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