# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5b51f07-651a-4db2-b481-7853566890bc/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 LiI / P6_3mc (186) / materials id 570935](https://mdr.nims.go.jp/datasets/3ab2a068-3f9a-4f1a-b41f-4333238ff4d1) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.495104200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.247552100000000, 3.892874440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.258046920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998320830000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498320830000000 ] mass: 6.941000 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376679170000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876679170000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.222464253442668, 0.128439796275577, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.256879592551154, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137778111800909 ] # c*unit_cell: lattice: - [ 4.495104200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.247552100000000, 3.892874440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.258046920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998320830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498320830000000 ] mass: 6.941000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376679170000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876679170000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 17.980416800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.990208400000000, 15.571497760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.516093840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.499160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.999160415000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.249160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749160415000000 ] mass: 6.941000 reduced_to: 33 - 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symbol: I # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.438339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.938339585000000 ] mass: 126.904470 reduced_to: 97born_effective_charge:- # 1 (Li) - [ 1.020144280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.020144280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.044362980000000 ]- # 2 (Li) - [ 1.020144280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.020144280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.044362980000000 ]- # 3 (I) - [ -1.020144280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.020144280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.044362980000000 ]- # 4 (I) - [ -1.020144280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.020144280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.044362980000000 ]dielectric_constant: - [ 3.294042040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.294042040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.327598800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0204838400000000, 0.0002425700000000, -0.0011324900000000 ] - 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