# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49004cf1-b8c7-4094-b186-5d05153550cd/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 LuBO3 / Cmcm (63) / materials id 760461](https://mdr.nims.go.jp/datasets/3cdb8a0f-ee0f-4bb7-9211-5b3a294a8005) ## 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, 2 ]primitive_cell: lattice: - 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symbol: O # 99 coordinates: [ 0.833333333333333, 0.135842480000000, 0.049430485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.135842480000000, 0.549430485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.135842480000000, 0.549430485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.135842480000000, 0.549430485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.364157520000000, 0.450569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.364157520000000, 0.450569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.364157520000000, 0.450569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.364157520000000, 0.950569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.364157520000000, 0.950569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.364157520000000, 0.950569515000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.364157520000000, 0.299430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.364157520000000, 0.299430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.364157520000000, 0.299430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.364157520000000, 0.799430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.364157520000000, 0.799430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.364157520000000, 0.799430485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.117998950000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.117998950000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.117998950000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.117998950000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.117998950000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.117998950000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 79born_effective_charge:- # 1 (Lu) - [ 4.173750880000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.542484870000000, 0.469558590000000 ] - [ -0.000000000000000, -0.029222410000000, 3.860572260000000 ]- # 2 (Lu) - [ 4.173750880000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.542484870000000, -0.469558590000000 ] - [ 0.000000000000000, 0.029222410000000, 3.860572260000000 ]- # 3 (B) - [ 0.513258940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.099046390000000, 0.000000000000000 ] - 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