# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ec6fcf7-9e2f-4d4b-8749-ff5bdcb8bf34/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 LiZnPO4 / Cc (9) / materials id 555743](https://mdr.nims.go.jp/datasets/e0b037e1-248a-4514-a0db-e4c1c892e0d1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Li # 11 coordinates: [ 0.726511060000000, 0.586553930000000, 0.998993820000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.667510590000000, 0.593350540000000, 0.248693690000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.920183580000000, 0.839977400000000, 0.246853010000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.975899850000000, 0.336855170000000, 0.997603530000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.975899850000000, 0.663144830000000, 0.497603530000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.667510590000000, 0.406649460000000, 0.748693690000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.226511060000000, 0.913446070000000, 0.498993820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.006434930000000, 0.193794020000000, 0.497382460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.420183580000000, 0.660022600000000, 0.746853010000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.386014230000000, 0.182630190000000, 0.747230330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.256429050000000, 0.445569600000000, 0.496805270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.256429050000000, 0.554430400000000, 0.996805270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.139241460000000, 0.436716290000000, 0.747242550000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.139241460000000, 0.563283710000000, 0.247242550000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.386014230000000, 0.817369810000000, 0.247230330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.006434930000000, 0.806205980000000, 0.997382460000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.226511060000000, 0.086553930000000, 0.998993820000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.167510590000000, 0.093350540000000, 0.248693690000000 ] mass: 6.941000 reduced_to: 12 - 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symbol: Zn # 38 coordinates: [ 0.826249340000000, 0.555493830000000, 0.372449990000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.695446960000000, 0.815715650000000, 0.121548680000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.943027980000000, 0.437698810000000, 0.621430320000000 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.917260780000000, 0.091590770000000, 0.120765790000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.856976360000000, 0.910346170000000, 0.870782530000000 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.607640550000000, 0.838619460000000, 0.372201640000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.575514030000000, 0.691413500000000, 0.871613760000000 ] mass: 65.380000 reduced_to: 44 - symbol: Zn # 45 coordinates: [ 0.607640550000000, 0.161380540000000, 0.872201640000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.575514030000000, 0.308586500000000, 0.371613760000000 ] mass: 65.380000 reduced_to: 46 - 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