# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d567dca-9fb8-4204-927b-e75f22ffd804/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 Li3SbO4 / P2/c (13) / materials id 5769](https://mdr.nims.go.jp/datasets/593cd75f-4bfb-492d-9e0a-83d20cecc49c) ## 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: - [ 5.116254690000000, 0.000000000000000, 0.000201230000000 ] # a - [ 0.000000000000000, 6.080876610000000, 0.000000000000000 ] # b - [ -1.630711520000000, 0.000000000000000, 4.853177990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.572873410000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.427126590000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.388866870000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.611133130000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.852355100000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.147644900000000, 0.250000000000000 ] mass: 6.941000 - symbol: O # 7 coordinates: [ 0.226081860000000, 0.897090900000000, 0.993799830000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.246299640000000, 0.362906110000000, 0.978701590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.246299640000000, 0.637093890000000, 0.478701590000000 ] mass: 15.999400 - 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[ 5.116254690000000, 0.000000000000000, 0.000201230000000 ] # a - [ 0.000000000000000, 6.080876610000000, 0.000000000000000 ] # b - [ -1.630711520000000, 0.000000000000000, 4.853177990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.572873410000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.427126590000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.388866870000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.611133130000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.852355100000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.147644900000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.226081860000000, 0.897090900000000, 0.993799830000000 ] mass: 15.999400 reduced_to: 7 - 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[ 10.232509380000000, 0.000000000000000, 0.000402460000000 ] # a - [ 0.000000000000000, 12.161753220000000, 0.000000000000000 ] # b - [ -3.261423040000000, 0.000000000000000, 9.706355980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.286436705000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.286436705000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.786436705000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.786436705000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.286436705000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.286436705000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.786436705000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.786436705000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.213563295000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.213563295000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.713563295000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.713563295000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.213563295000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.213563295000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.713563295000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.713563295000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.194433435000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.194433435000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.694433435000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.694433435000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.194433435000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.194433435000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.694433435000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.694433435000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.305566565000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.305566565000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.805566565000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.805566565000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.305566565000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.305566565000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.805566565000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.805566565000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.426177550000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.426177550000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.926177550000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.926177550000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.426177550000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.426177550000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.926177550000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.926177550000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.073822450000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.073822450000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.573822450000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.573822450000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.073822450000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.073822450000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.573822450000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.573822450000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.113040930000000, 0.448545450000000, 0.496899915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.613040930000000, 0.448545450000000, 0.496899915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.113040930000000, 0.948545450000000, 0.496899915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.613040930000000, 0.948545450000000, 0.496899915000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 80 coordinates: [ 0.876850180000000, 0.818546945000000, 0.510649205000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.386959070000000, 0.051454550000000, 0.003100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.886959070000000, 0.051454550000000, 0.003100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.386959070000000, 0.551454550000000, 0.003100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.886959070000000, 0.551454550000000, 0.003100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.386959070000000, 0.051454550000000, 0.503100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.886959070000000, 0.051454550000000, 0.503100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.386959070000000, 0.551454550000000, 0.503100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.886959070000000, 0.551454550000000, 0.503100085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.113040930000000, 0.051454550000000, 0.246899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.613040930000000, 0.051454550000000, 0.246899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.113040930000000, 0.551454550000000, 0.246899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.613040930000000, 0.551454550000000, 0.246899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.113040930000000, 0.051454550000000, 0.746899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.613040930000000, 0.051454550000000, 0.746899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.113040930000000, 0.551454550000000, 0.746899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.613040930000000, 0.551454550000000, 0.746899915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.376850180000000, 0.181453055000000, 0.260649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.876850180000000, 0.181453055000000, 0.260649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.376850180000000, 0.681453055000000, 0.260649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.876850180000000, 0.681453055000000, 0.260649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.376850180000000, 0.181453055000000, 0.760649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.876850180000000, 0.181453055000000, 0.760649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.376850180000000, 0.681453055000000, 0.760649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.876850180000000, 0.681453055000000, 0.760649205000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.386959070000000, 0.448545450000000, 0.253100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.886959070000000, 0.448545450000000, 0.253100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.386959070000000, 0.948545450000000, 0.253100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.886959070000000, 0.948545450000000, 0.253100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.386959070000000, 0.448545450000000, 0.753100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.886959070000000, 0.448545450000000, 0.753100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.386959070000000, 0.948545450000000, 0.753100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.886959070000000, 0.948545450000000, 0.753100085000000 ] mass: 15.999400 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.427743685000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.427743685000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.927743685000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.927743685000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.427743685000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.427743685000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.927743685000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.927743685000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.072256315000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.072256315000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.572256315000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 121 - 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