# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ecbf9aa-948c-4fd8-bda6-95ca533dcf72/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 K2PdF4 / C2/m (12) / materials id 28163](https://mdr.nims.go.jp/datasets/61cc7976-9535-4f46-9fb0-4bad92d57069) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.824032895000000, -2.956199315000000, 0.009333130000000 ] # a - [ 4.824032895000000, 2.956199315000000, 0.009333130000000 ] # b - [ -0.192002030000000, 0.000000000000000, 4.341099059999999 ] # c points: - symbol: K # 1 coordinates: [ 0.652397390000000, 0.652397390000000, 0.722998010000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.347602610000000, 0.347602610000000, 0.277001990000000 ] mass: 39.098300 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: F # 4 coordinates: [ 0.345485920000000, 0.869130660000000, 0.218281130000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.130869340000000, 0.654514080000000, 0.781718870000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.654514080000000, 0.130869340000000, 0.781718870000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.869130660000000, 0.345485920000000, 0.218281130000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.103638849357098, -0.169136092232671, 0.004583832155958 ] # a* - [ 0.103638849357098, 0.169136092232671, 0.004583832155958 ] # b* - [ -0.000445635928013, 0.000000000000000, 0.230336701184879 ] # c*unit_cell: lattice: - [ 9.648065790000000, 0.000000000000000, 0.018666260000000 ] # a - [ 0.000000000000000, 5.912398630000000, 0.000000000000000 ] # b - [ -0.192002030000000, 0.000000000000000, 4.341099060000000 ] # c points: - symbol: K # 1 coordinates: [ 0.152397390000000, 0.500000000000000, 0.722998010000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.847602610000000, 0.500000000000000, 0.277001990000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.652397390000000, 0.000000000000000, 0.722998010000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.347602610000000, 0.000000000000000, 0.277001990000000 ] mass: 39.098300 reduced_to: 2 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.107308290000000, 0.761822370000000, 0.218281130000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.892691710000000, 0.761822370000000, 0.781718870000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.892691710000000, 0.238177630000000, 0.781718870000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.107308290000000, 0.238177630000000, 0.218281130000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.607308290000000, 0.261822370000000, 0.218281130000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.392691710000000, 0.261822370000000, 0.781718870000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.392691710000000, 0.738177630000000, 0.781718870000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.607308290000000, 0.738177630000000, 0.218281130000000 ] mass: 18.998403 reduced_to: 10supercell: lattice: - [ 9.648065790000000, 0.000000000000000, 0.018666260000000 ] # a - [ 0.000000000000000, 11.824797260000000, 0.000000000000000 ] # b - [ -0.576006090000000, 0.000000000000000, 13.023297180000000 ] # c points: - symbol: K # 1 coordinates: [ 0.152397390000000, 0.250000000000000, 0.240999336666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.152397390000000, 0.750000000000000, 0.240999336666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.152397390000000, 0.250000000000000, 0.574332670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.152397390000000, 0.750000000000000, 0.574332670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.152397390000000, 0.250000000000000, 0.907666003333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.152397390000000, 0.750000000000000, 0.907666003333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.847602610000000, 0.250000000000000, 0.092333996666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.847602610000000, 0.750000000000000, 0.092333996666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.847602610000000, 0.250000000000000, 0.425667330000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.847602610000000, 0.750000000000000, 0.425667330000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.847602610000000, 0.250000000000000, 0.759000663333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.847602610000000, 0.750000000000000, 0.759000663333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.652397390000000, 0.000000000000000, 0.240999336666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.652397390000000, 0.500000000000000, 0.240999336666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.652397390000000, 0.000000000000000, 0.574332670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.652397390000000, 0.500000000000000, 0.574332670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.652397390000000, 0.000000000000000, 0.907666003333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.652397390000000, 0.500000000000000, 0.907666003333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.347602610000000, 0.000000000000000, 0.092333996666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 20 coordinates: [ 0.347602610000000, 0.500000000000000, 0.092333996666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 21 coordinates: [ 0.347602610000000, 0.000000000000000, 0.425667330000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 22 coordinates: [ 0.347602610000000, 0.500000000000000, 0.425667330000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 23 coordinates: [ 0.347602610000000, 0.000000000000000, 0.759000663333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 24 coordinates: [ 0.347602610000000, 0.500000000000000, 0.759000663333333 ] mass: 39.098300 reduced_to: 7 - symbol: Pd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 31 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 25 - symbol: F # 37 coordinates: [ 0.107308290000000, 0.380911185000000, 0.072760376666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.107308290000000, 0.880911185000000, 0.072760376666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.107308290000000, 0.380911185000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.107308290000000, 0.880911185000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.107308290000000, 0.380911185000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.107308290000000, 0.880911185000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.892691710000000, 0.380911185000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.892691710000000, 0.880911185000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.892691710000000, 0.380911185000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 46 coordinates: [ 0.892691710000000, 0.880911185000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 47 coordinates: [ 0.892691710000000, 0.380911185000000, 0.927239623333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 48 coordinates: [ 0.892691710000000, 0.880911185000000, 0.927239623333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 49 coordinates: [ 0.892691710000000, 0.119088815000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.892691710000000, 0.619088815000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.892691710000000, 0.119088815000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.892691710000000, 0.619088815000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.892691710000000, 0.119088815000000, 0.927239623333333 ] mass: 18.998403 reduced_to: 49 - 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symbol: F # 63 coordinates: [ 0.607308290000000, 0.130911185000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 64 coordinates: [ 0.607308290000000, 0.630911185000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 65 coordinates: [ 0.607308290000000, 0.130911185000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 66 coordinates: [ 0.607308290000000, 0.630911185000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 67 coordinates: [ 0.392691710000000, 0.130911185000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 68 coordinates: [ 0.392691710000000, 0.630911185000000, 0.260572956666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 69 coordinates: [ 0.392691710000000, 0.130911185000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 70 coordinates: [ 0.392691710000000, 0.630911185000000, 0.593906290000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 71 coordinates: [ 0.392691710000000, 0.130911185000000, 0.927239623333333 ] mass: 18.998403 reduced_to: 43 - 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symbol: F # 81 coordinates: [ 0.607308290000000, 0.369088815000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 82 coordinates: [ 0.607308290000000, 0.869088815000000, 0.406093710000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 83 coordinates: [ 0.607308290000000, 0.369088815000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 84 coordinates: [ 0.607308290000000, 0.869088815000000, 0.739427043333333 ] mass: 18.998403 reduced_to: 55born_effective_charge:- # 1 (K) - [ 1.252559690000000, -0.000000000000000, 0.015044630000000 ] - [ 0.000000000000000, 1.265641110000000, -0.000000000000000 ] - [ -0.004020080000000, -0.000000000000000, 1.184080610000000 ]- # 2 (K) - [ 1.252559690000000, -0.000000000000000, 0.015044630000000 ] - [ 0.000000000000000, 1.265641110000000, -0.000000000000000 ] - [ -0.004020080000000, -0.000000000000000, 1.184080610000000 ]- # 3 (Pd) - [ 0.910718620000000, -0.000000000000000, 0.938417710000000 ] - [ 0.000000000000000, 2.052185540000000, -0.000000000000000 ] - 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