# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95083cca-844a-4c24-83a1-9095726bdc9a/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 Li2TiGeO5 / P4/nmm (129) / materials id 13182](https://mdr.nims.go.jp/datasets/7440b5ee-1513-4856-9b4c-87addfdebf25) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.608637630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.608637630000000, 0.000000000000000 ] # b - 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symbol: Ti # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.054916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.054916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.054916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.054916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.554916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.554916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.554916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.554916285000000 ] mass: 47.867000 reduced_to: 113 - symbol: Ti # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.445083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.445083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.445083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.445083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.945083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.945083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.945083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ti # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.945083715000000 ] mass: 47.867000 reduced_to: 121 - symbol: Ge # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 129 - symbol: Ge # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 137 - symbol: Ge # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.036139580000000, 0.083142940000000, -0.077654810000000 ] - [ 0.083142930000000, 1.036139580000000, -0.077654820000000 ] - [ -0.047272200000000, -0.047272200000000, 1.331603140000000 ]- # 2 (Li) - [ 1.036139580000000, -0.083142930000000, -0.077654820000000 ] - [ -0.083142940000000, 1.036139580000000, 0.077654810000000 ] - [ -0.047272200000000, 0.047272200000000, 1.331603140000000 ]- # 3 (Li) - 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