# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/193d9b9b-1086-4ced-8adf-e7dacd40cb98/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 Li6ZnO4 / P4_2/nmc (137) / materials id 14495](https://mdr.nims.go.jp/datasets/49006088-5a9d-4cc3-89be-b8a253d23fe6) ## 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_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.488554080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.488554080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.629386480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.454974240000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.045025760000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.717633850000000, 0.282366150000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.217633850000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.782366150000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.282366150000000, 0.717633850000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.782366150000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.282366150000000, 0.282366150000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.717633850000000, 0.717633850000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.545025760000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.954974240000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.217633850000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.736220430000000, 0.283685160000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.236220430000000, 0.500000000000000, 0.783685160000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.236220430000000, 0.216314840000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.263779570000000, 0.000000000000000, 0.716314840000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.736220430000000, 0.000000000000000, 0.716314840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.763779570000000, 0.500000000000000, 0.783685160000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.263779570000000, 0.283685160000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.763779570000000, 0.216314840000000 ] mass: 15.999400 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.154117541083976, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154117541083976, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.216011344984962 ] # c*unit_cell: lattice: - [ 6.488554080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.488554080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.629386480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.454974240000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.045025760000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.717633850000000, 0.282366150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.217633850000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.782366150000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.282366150000000, 0.717633850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.782366150000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.282366150000000, 0.282366150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.717633850000000, 0.717633850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.545025760000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.954974240000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.217633850000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.736220430000000, 0.283685160000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.236220430000000, 0.500000000000000, 0.783685160000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.236220430000000, 0.216314840000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.263779570000000, 0.000000000000000, 0.716314840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.736220430000000, 0.000000000000000, 0.716314840000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.763779570000000, 0.500000000000000, 0.783685160000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.263779570000000, 0.283685160000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.763779570000000, 0.216314840000000 ] mass: 15.999400 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 6.488554080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.488554080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.258772960000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.227487120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727487120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.022512880000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.522512880000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.717633850000000, 0.282366150000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.717633850000000, 0.282366150000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.217633850000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.217633850000000, 0.217633850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.782366150000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.782366150000000, 0.782366150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.282366150000000, 0.717633850000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.282366150000000, 0.717633850000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.782366150000000, 0.217633850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.782366150000000, 0.217633850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.282366150000000, 0.282366150000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.282366150000000, 0.282366150000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.717633850000000, 0.717633850000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.717633850000000, 0.717633850000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272512880000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.772512880000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.477487120000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.977487120000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.217633850000000, 0.782366150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.217633850000000, 0.782366150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.736220430000000, 0.141842580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.736220430000000, 0.641842580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.236220430000000, 0.500000000000000, 0.391842580000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.236220430000000, 0.500000000000000, 0.891842580000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.236220430000000, 0.108157420000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.236220430000000, 0.608157420000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.263779570000000, 0.000000000000000, 0.358157420000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.263779570000000, 0.000000000000000, 0.858157420000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.736220430000000, 0.000000000000000, 0.358157420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.736220430000000, 0.000000000000000, 0.858157420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.763779570000000, 0.500000000000000, 0.391842580000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.763779570000000, 0.500000000000000, 0.891842580000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.263779570000000, 0.141842580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.263779570000000, 0.641842580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.763779570000000, 0.108157420000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.763779570000000, 0.608157420000000 ] mass: 15.999400 reduced_to: 39 - symbol: Zn # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 43born_effective_charge:- # 1 (Li) - [ 0.931845900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.950003560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.906733330000000 ]- # 2 (Li) - [ 0.931845900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.950003560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.906733330000000 ]- # 3 (Li) - [ 0.945777600000000, -0.053125200000000, 0.001602380000000 ] - [ -0.053125200000000, 0.945777600000000, 0.001602380000000 ] - [ 0.077230770000000, 0.077230770000000, 0.962996650000000 ]- # 4 (Li) - [ 0.945777600000000, 0.053125200000000, -0.001602380000000 ] - [ 0.053125200000000, 0.945777600000000, 0.001602380000000 ] - [ -0.077230770000000, 0.077230770000000, 0.962996650000000 ]- # 5 (Li) - [ 0.945777600000000, 0.053125200000000, 0.001602380000000 ] - [ 0.053125200000000, 0.945777600000000, -0.001602380000000 ] - [ 0.077230770000000, -0.077230770000000, 0.962996650000000 ]- # 6 (Li) - [ 0.945777600000000, -0.053125200000000, -0.001602380000000 ] - [ -0.053125200000000, 0.945777600000000, -0.001602380000000 ] - [ -0.077230770000000, -0.077230770000000, 0.962996650000000 ]- # 7 (Li) - [ 0.945777600000000, -0.053125200000000, 0.001602380000000 ] - [ -0.053125200000000, 0.945777600000000, 0.001602380000000 ] - [ 0.077230770000000, 0.077230770000000, 0.962996650000000 ]- # 8 (Li) - [ 0.945777600000000, 0.053125200000000, -0.001602380000000 ] - [ 0.053125200000000, 0.945777600000000, 0.001602380000000 ] - [ -0.077230770000000, 0.077230770000000, 0.962996650000000 ]- # 9 (Li) - [ 0.945777600000000, 0.053125200000000, 0.001602380000000 ] - [ 0.053125200000000, 0.945777600000000, -0.001602380000000 ] - [ 0.077230770000000, -0.077230770000000, 0.962996650000000 ]- # 10 (Li) - [ 0.950003560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.931845900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.906733330000000 ]- # 11 (Li) - [ 0.950003560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.931845900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.906733330000000 ]- # 12 (Li) - [ 0.945777600000000, -0.053125200000000, -0.001602380000000 ] - [ -0.053125200000000, 0.945777600000000, -0.001602380000000 ] - [ -0.077230770000000, -0.077230770000000, 0.962996650000000 ]- # 13 (O) - [ -1.718419840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048995260000000, -0.266153460000000 ] - [ 0.000000000000000, -0.200604210000000, -1.799630410000000 ]- # 14 (O) - [ -2.048995260000000, 0.000000000000000, -0.266153460000000 ] - [ 0.000000000000000, -1.718419840000000, 0.000000000000000 ] - [ -0.200604210000000, 0.000000000000000, -1.799630410000000 ]- # 15 (O) - [ -1.718419840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048995260000000, 0.266153460000000 ] - [ 0.000000000000000, 0.200604210000000, -1.799630410000000 ]- # 16 (O) - [ -2.048995260000000, 0.000000000000000, -0.266153460000000 ] - [ 0.000000000000000, -1.718419840000000, 0.000000000000000 ] - [ -0.200604210000000, 0.000000000000000, -1.799630410000000 ]- # 17 (O) - [ -2.048995260000000, 0.000000000000000, 0.266153460000000 ] - [ 0.000000000000000, -1.718419840000000, 0.000000000000000 ] - [ 0.200604210000000, 0.000000000000000, -1.799630410000000 ]- # 18 (O) - [ -2.048995260000000, 0.000000000000000, 0.266153460000000 ] - [ 0.000000000000000, -1.718419840000000, 0.000000000000000 ] - [ 0.200604210000000, 0.000000000000000, -1.799630410000000 ]- # 19 (O) - [ -1.718419840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048995260000000, 0.266153460000000 ] - [ 0.000000000000000, 0.200604210000000, -1.799630410000000 ]- # 20 (O) - [ -1.718419840000000, 0.000000000000000, 0.000000000000000 ] - 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