# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2e88c12-cfa3-4b82-81a8-6566d6f2188e/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 Li3BiO4 / P2/c (13) / materials id 774702](https://mdr.nims.go.jp/datasets/c9edab70-9929-4cc7-b742-128b6e9cbd60) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.192753310000000, 0.000000000000000, 0.048579050000000 ] # a - [ 0.000000000000000, 6.277724630000000, 0.000000000000000 ] # b - [ -1.669526260000000, 0.000000000000000, 5.019659320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.387403320000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.612596680000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.155103730000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.570748840000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.429251160000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.844896270000000, 0.750000000000000 ] mass: 6.941000 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.850612110000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.149387890000000, 0.750000000000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.747872150000000, 0.625876860000000, 0.013969540000000 ] mass: 15.999400 - 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[ 0.000000000000000, 6.277724630000000, 0.000000000000000 ] # b - [ -1.669526260000000, 0.000000000000000, 5.019659320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.387403320000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.612596680000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.155103730000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.570748840000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.429251160000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.844896270000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.850612110000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.149387890000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 8 - 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[ 0.000000000000000, 12.555449260000000, 0.000000000000000 ] # b - [ -3.339052520000000, 0.000000000000000, 10.039318639999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.193701660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.193701660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.693701660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.693701660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.193701660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.193701660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.693701660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.693701660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.306298340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.306298340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.806298340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.806298340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.306298340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.306298340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.806298340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.806298340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.077551865000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.077551865000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.577551865000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.577551865000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.077551865000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.077551865000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.577551865000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.577551865000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.285374420000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.285374420000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.785374420000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.785374420000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.285374420000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.285374420000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.785374420000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.785374420000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.214625580000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.214625580000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.714625580000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.714625580000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.214625580000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.214625580000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.714625580000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.714625580000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.422448135000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.422448135000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.922448135000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.922448135000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.422448135000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.422448135000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.922448135000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.922448135000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Bi # 49 coordinates: [ 0.000000000000000, 0.425306055000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.500000000000000, 0.425306055000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 51 coordinates: [ 0.000000000000000, 0.925306055000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 52 coordinates: [ 0.500000000000000, 0.925306055000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 53 coordinates: [ 0.000000000000000, 0.425306055000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 54 coordinates: [ 0.500000000000000, 0.425306055000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 55 coordinates: [ 0.000000000000000, 0.925306055000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 56 coordinates: [ 0.500000000000000, 0.925306055000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 57 coordinates: [ 0.000000000000000, 0.074693945000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 58 coordinates: [ 0.500000000000000, 0.074693945000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 59 coordinates: [ 0.000000000000000, 0.574693945000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 60 coordinates: [ 0.500000000000000, 0.574693945000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 61 coordinates: [ 0.000000000000000, 0.074693945000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 62 coordinates: [ 0.500000000000000, 0.074693945000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 57 - 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symbol: O # 81 coordinates: [ 0.373936075000000, 0.187061570000000, 0.256984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.873936075000000, 0.187061570000000, 0.256984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.373936075000000, 0.687061570000000, 0.256984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.873936075000000, 0.687061570000000, 0.256984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.373936075000000, 0.187061570000000, 0.756984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.873936075000000, 0.187061570000000, 0.756984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.373936075000000, 0.687061570000000, 0.756984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.873936075000000, 0.687061570000000, 0.756984770000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.380977420000000, 0.053692595000000, 0.006744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.880977420000000, 0.053692595000000, 0.006744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.380977420000000, 0.553692595000000, 0.006744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.880977420000000, 0.553692595000000, 0.006744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.380977420000000, 0.053692595000000, 0.506744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.880977420000000, 0.053692595000000, 0.506744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.380977420000000, 0.553692595000000, 0.506744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.880977420000000, 0.553692595000000, 0.506744460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.126063925000000, 0.312938430000000, 0.243015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.626063925000000, 0.312938430000000, 0.243015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.126063925000000, 0.812938430000000, 0.243015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.626063925000000, 0.812938430000000, 0.243015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.126063925000000, 0.312938430000000, 0.743015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.626063925000000, 0.312938430000000, 0.743015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.126063925000000, 0.812938430000000, 0.743015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.626063925000000, 0.812938430000000, 0.743015230000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.119022580000000, 0.053692595000000, 0.243255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.619022580000000, 0.053692595000000, 0.243255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.119022580000000, 0.553692595000000, 0.243255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.619022580000000, 0.553692595000000, 0.243255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.119022580000000, 0.053692595000000, 0.743255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.619022580000000, 0.053692595000000, 0.743255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.119022580000000, 0.553692595000000, 0.743255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.619022580000000, 0.553692595000000, 0.743255540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.126063925000000, 0.187061570000000, 0.493015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.626063925000000, 0.187061570000000, 0.493015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.126063925000000, 0.687061570000000, 0.493015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.626063925000000, 0.687061570000000, 0.493015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.126063925000000, 0.187061570000000, 0.993015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.626063925000000, 0.187061570000000, 0.993015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.126063925000000, 0.687061570000000, 0.993015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.626063925000000, 0.687061570000000, 0.993015230000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.119022580000000, 0.446307405000000, 0.493255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.619022580000000, 0.446307405000000, 0.493255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.119022580000000, 0.946307405000000, 0.493255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.619022580000000, 0.946307405000000, 0.493255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.119022580000000, 0.446307405000000, 0.993255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.619022580000000, 0.446307405000000, 0.993255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.119022580000000, 0.946307405000000, 0.993255540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.619022580000000, 0.946307405000000, 0.993255540000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.745206860000000, 0.000000000000000, -0.153105490000000 ] - [ 0.000000000000000, 1.324235490000000, 0.000000000000000 ] - [ -0.239193660000000, 0.000000000000000, 1.016818020000000 ]- # 2 (Li) - [ 0.745206860000000, 0.000000000000000, -0.153105490000000 ] - [ 0.000000000000000, 1.324235490000000, 0.000000000000000 ] - [ -0.239193660000000, 0.000000000000000, 1.016818020000000 ]- # 3 (Li) - [ 1.509903090000000, 0.000000000000000, 0.026747630000000 ] - [ 0.000000000000000, 0.773860950000000, 0.000000000000000 ] - [ -0.005602430000000, 0.000000000000000, 1.184634890000000 ]- # 4 (Li) - [ 1.326276590000000, 0.000000000000000, 0.207029460000000 ] - 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