# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7257923-5092-4997-b34d-67f49d791614/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 LiBi(PdO2)2 / P4/nmm (129) / materials id 559893](https://mdr.nims.go.jp/datasets/51ae37bc-0a62-4cd3-a72a-18b22b12ccb7) ## 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: - [ 6.889190940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.889190940000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.773786440000000, 0.000000000000000, 0.237235640000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.773786440000000, 0.762764360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.273786440000000, 0.237235640000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.226213560000000, 0.000000000000000, 0.237235640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.273786440000000, 0.500000000000000, 0.762764360000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.726213560000000, 0.237235640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.726213560000000, 0.500000000000000, 0.762764360000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145154925840973, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145154925840973, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.233107846326422 ] # c*unit_cell: lattice: - [ 6.889190940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.889190940000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.289859890000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.526303630000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.473696370000000 ] mass: 208.980400 reduced_to: 4 - symbol: Pd # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 6 - symbol: Pd # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 7 - symbol: Pd # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 8 - 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[ 0.000000000000000, 13.778381880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.579719780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Bi # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.263151815000000 ] mass: 208.980400 reduced_to: 17 - 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symbol: O # 99 coordinates: [ 0.113106780000000, 0.500000000000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.613106780000000, 0.500000000000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.113106780000000, 0.000000000000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.613106780000000, 0.000000000000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.113106780000000, 0.500000000000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.613106780000000, 0.500000000000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.136893220000000, 0.250000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.636893220000000, 0.250000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.136893220000000, 0.750000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.636893220000000, 0.750000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.136893220000000, 0.250000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.636893220000000, 0.250000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.136893220000000, 0.750000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.636893220000000, 0.750000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.363106780000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.363106780000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.250000000000000, 0.863106780000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.863106780000000, 0.118617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.363106780000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.363106780000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.863106780000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.863106780000000, 0.618617820000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.363106780000000, 0.250000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.863106780000000, 0.250000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.363106780000000, 0.750000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.863106780000000, 0.750000000000000, 0.381382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.363106780000000, 0.250000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.863106780000000, 0.250000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.363106780000000, 0.750000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.863106780000000, 0.750000000000000, 0.881382180000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.078806060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.078806060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211274830000000 ]- # 2 (Li) - [ 1.078806060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.078806060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211274830000000 ]- # 3 (Bi) - [ 3.632758260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.632758260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.797252170000000 ]- # 4 (Bi) - [ 3.632758260000000, 0.000000000000000, 0.000000000000000 ] - 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