# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/959d6565-94fc-48f6-9055-81651d2ffef5/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 Na2PdCl4 / P4/ncc (130) / materials id 29359](https://mdr.nims.go.jp/datasets/057a1a1e-a00c-4c9d-be2f-be9ecd908b6e) ## 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/ncc" number: 130 Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.461935649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.461935649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.499464000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.697787820000000, 0.302212180000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.197787820000000, 0.197787820000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.802212180000000, 0.802212180000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.302212180000000, 0.697787820000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.802212180000000, 0.197787820000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.302212180000000, 0.302212180000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.697787820000000, 0.697787820000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.197787820000000, 0.802212180000000, 0.750000000000000 ] mass: 22.989769 - symbol: Cl # 9 coordinates: [ 0.762961210000000, 0.448815070000000, 0.564058050000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.051184930000000, 0.262961210000000, 0.564058050000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.948815070000000, 0.737038790000000, 0.564058050000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.051184930000000, 0.737038790000000, 0.064058050000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.762961210000000, 0.551184930000000, 0.064058050000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.948815070000000, 0.262961210000000, 0.064058050000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.551184930000000, 0.762961210000000, 0.435941950000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.237038790000000, 0.448815070000000, 0.064058050000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.262961210000000, 0.948815070000000, 0.435941950000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.737038790000000, 0.051184930000000, 0.435941950000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.262961210000000, 0.051184930000000, 0.935941950000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.448815070000000, 0.237038790000000, 0.435941950000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.737038790000000, 0.948815070000000, 0.935941950000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.551184930000000, 0.237038790000000, 0.935941950000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.448815070000000, 0.762961210000000, 0.935941950000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.237038790000000, 0.551184930000000, 0.564058050000000 ] mass: 35.453000 - symbol: Pd # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.060482720000000 ] mass: 106.420000 - symbol: Pd # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.560482720000000 ] mass: 106.420000 - symbol: Pd # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.939517280000000 ] mass: 106.420000 - symbol: Pd # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.439517280000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.105686620263582, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105686620263582, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133342862903269 ] # c*unit_cell: lattice: - [ 9.461935649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.461935649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.499464000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.697787820000000, 0.302212180000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.197787820000000, 0.197787820000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.802212180000000, 0.802212180000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.302212180000000, 0.697787820000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.802212180000000, 0.197787820000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.302212180000000, 0.302212180000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.697787820000000, 0.697787820000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.197787820000000, 0.802212180000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.762961210000000, 0.448815070000000, 0.564058050000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.051184930000000, 0.262961210000000, 0.564058050000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.948815070000000, 0.737038790000000, 0.564058050000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.051184930000000, 0.737038790000000, 0.064058050000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.762961210000000, 0.551184930000000, 0.064058050000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.948815070000000, 0.262961210000000, 0.064058050000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.551184930000000, 0.762961210000000, 0.435941950000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.237038790000000, 0.448815070000000, 0.064058050000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.262961210000000, 0.948815070000000, 0.435941950000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.737038790000000, 0.051184930000000, 0.435941950000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.262961210000000, 0.051184930000000, 0.935941950000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.448815070000000, 0.237038790000000, 0.435941950000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.737038790000000, 0.948815070000000, 0.935941950000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.551184930000000, 0.237038790000000, 0.935941950000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.448815070000000, 0.762961210000000, 0.935941950000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.237038790000000, 0.551184930000000, 0.564058050000000 ] mass: 35.453000 reduced_to: 24 - symbol: Pd # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.060482720000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.560482720000000 ] mass: 106.420000 reduced_to: 26 - symbol: Pd # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.939517280000000 ] mass: 106.420000 reduced_to: 27 - symbol: Pd # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.439517280000000 ] mass: 106.420000 reduced_to: 28supercell: lattice: - [ 9.461935649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.461935649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.998927999999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.697787820000000, 0.302212180000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.697787820000000, 0.302212180000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.197787820000000, 0.197787820000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.197787820000000, 0.197787820000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.802212180000000, 0.802212180000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.802212180000000, 0.802212180000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.302212180000000, 0.697787820000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.302212180000000, 0.697787820000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.802212180000000, 0.197787820000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.802212180000000, 0.197787820000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.302212180000000, 0.302212180000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.302212180000000, 0.302212180000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.697787820000000, 0.697787820000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.697787820000000, 0.697787820000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.197787820000000, 0.802212180000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.197787820000000, 0.802212180000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.762961210000000, 0.448815070000000, 0.282029025000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.762961210000000, 0.448815070000000, 0.782029025000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.051184930000000, 0.262961210000000, 0.282029025000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.051184930000000, 0.262961210000000, 0.782029025000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.948815070000000, 0.737038790000000, 0.282029025000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.948815070000000, 0.737038790000000, 0.782029025000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.051184930000000, 0.737038790000000, 0.032029025000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.051184930000000, 0.737038790000000, 0.532029025000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.762961210000000, 0.551184930000000, 0.032029025000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.762961210000000, 0.551184930000000, 0.532029025000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.948815070000000, 0.262961210000000, 0.032029025000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.948815070000000, 0.262961210000000, 0.532029025000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.551184930000000, 0.762961210000000, 0.217970975000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.551184930000000, 0.762961210000000, 0.717970975000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.237038790000000, 0.448815070000000, 0.032029025000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.237038790000000, 0.448815070000000, 0.532029025000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.262961210000000, 0.948815070000000, 0.217970975000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.262961210000000, 0.948815070000000, 0.717970975000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.737038790000000, 0.051184930000000, 0.217970975000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.737038790000000, 0.051184930000000, 0.717970975000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.262961210000000, 0.051184930000000, 0.467970975000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.262961210000000, 0.051184930000000, 0.967970975000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.448815070000000, 0.237038790000000, 0.217970975000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.448815070000000, 0.237038790000000, 0.717970975000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.737038790000000, 0.948815070000000, 0.467970975000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.737038790000000, 0.948815070000000, 0.967970975000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.551184930000000, 0.237038790000000, 0.467970975000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.551184930000000, 0.237038790000000, 0.967970975000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.448815070000000, 0.762961210000000, 0.467970975000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.448815070000000, 0.762961210000000, 0.967970975000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.237038790000000, 0.551184930000000, 0.282029025000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.237038790000000, 0.551184930000000, 0.782029025000000 ] mass: 35.453000 reduced_to: 47 - symbol: Pd # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.030241360000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.530241360000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.280241360000000 ] mass: 106.420000 reduced_to: 51 - symbol: Pd # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.780241360000000 ] mass: 106.420000 reduced_to: 51 - symbol: Pd # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.469758640000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.969758640000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.219758640000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.719758640000000 ] mass: 106.420000 reduced_to: 55born_effective_charge:- # 1 (Na) - [ 1.110120390000000, 0.440810750000000, 0.003222790000000 ] - [ 0.440810750000000, 1.110120390000000, 0.003222790000000 ] - [ -0.045232630000000, -0.045232630000000, 1.167493960000000 ]- # 2 (Na) - [ 1.110120390000000, -0.440810750000000, -0.003222790000000 ] - [ -0.440810750000000, 1.110120390000000, 0.003222790000000 ] - [ 0.045232630000000, -0.045232630000000, 1.167493960000000 ]- # 3 (Na) - [ 1.110120390000000, -0.440810750000000, 0.003222790000000 ] - [ -0.440810750000000, 1.110120390000000, -0.003222790000000 ] - [ -0.045232630000000, 0.045232630000000, 1.167493960000000 ]- # 4 (Na) - [ 1.110120390000000, 0.440810750000000, -0.003222790000000 ] - [ 0.440810750000000, 1.110120390000000, -0.003222790000000 ] - [ 0.045232630000000, 0.045232630000000, 1.167493960000000 ]- # 5 (Na) - [ 1.110120390000000, 0.440810750000000, 0.003222790000000 ] - [ 0.440810750000000, 1.110120390000000, 0.003222790000000 ] - [ -0.045232630000000, -0.045232630000000, 1.167493960000000 ]- # 6 (Na) - [ 1.110120390000000, -0.440810750000000, -0.003222790000000 ] - [ -0.440810750000000, 1.110120390000000, 0.003222790000000 ] - [ 0.045232630000000, -0.045232630000000, 1.167493960000000 ]- # 7 (Na) - [ 1.110120390000000, -0.440810750000000, 0.003222790000000 ] - [ -0.440810750000000, 1.110120390000000, -0.003222790000000 ] - [ -0.045232630000000, 0.045232630000000, 1.167493960000000 ]- # 8 (Na) - [ 1.110120390000000, 0.440810750000000, -0.003222790000000 ] - [ 0.440810750000000, 1.110120390000000, -0.003222790000000 ] - [ 0.045232630000000, 0.045232630000000, 1.167493960000000 ]- # 9 (Cl) - [ -1.072557500000000, -0.205080280000000, -0.019416020000000 ] - [ -0.216178520000000, -0.535546180000000, -0.025877110000000 ] - [ 0.004990210000000, -0.035753000000000, -0.597558320000000 ]- # 10 (Cl) - [ -0.535546180000000, 0.216178520000000, 0.025877110000000 ] - [ 0.205080280000000, -1.072557500000000, -0.019416020000000 ] - [ 0.035753000000000, 0.004990210000000, -0.597558320000000 ]- # 11 (Cl) - [ -0.535546180000000, 0.216178520000000, -0.025877110000000 ] - [ 0.205080280000000, -1.072557500000000, 0.019416020000000 ] - [ -0.035753000000000, -0.004990210000000, -0.597558320000000 ]- # 12 (Cl) - [ -0.535546180000000, -0.216178520000000, 0.025877110000000 ] - [ -0.205080280000000, -1.072557500000000, 0.019416020000000 ] - [ 0.035753000000000, -0.004990210000000, -0.597558320000000 ]- # 13 (Cl) - [ -1.072557500000000, 0.205080280000000, -0.019416020000000 ] - [ 0.216178520000000, -0.535546180000000, 0.025877110000000 ] - [ 0.004990210000000, 0.035753000000000, -0.597558320000000 ]- # 14 (Cl) - [ -0.535546180000000, -0.216178520000000, -0.025877110000000 ] - [ -0.205080280000000, -1.072557500000000, -0.019416020000000 ] - [ -0.035753000000000, 0.004990210000000, -0.597558320000000 ]- # 15 (Cl) - [ -0.535546180000000, 0.216178520000000, -0.025877110000000 ] - [ 0.205080280000000, -1.072557500000000, 0.019416020000000 ] - [ -0.035753000000000, -0.004990210000000, -0.597558320000000 ]- # 16 (Cl) - [ -1.072557500000000, 0.205080280000000, 0.019416020000000 ] - [ 0.216178520000000, -0.535546180000000, -0.025877110000000 ] - [ -0.004990210000000, -0.035753000000000, -0.597558320000000 ]- # 17 (Cl) - [ -1.072557500000000, -0.205080280000000, 0.019416020000000 ] - [ -0.216178520000000, -0.535546180000000, 0.025877110000000 ] - [ -0.004990210000000, 0.035753000000000, -0.597558320000000 ]- # 18 (Cl) - [ -1.072557500000000, -0.205080280000000, -0.019416020000000 ] - [ -0.216178520000000, -0.535546180000000, -0.025877110000000 ] - [ 0.004990210000000, -0.035753000000000, -0.597558320000000 ]- # 19 (Cl) - [ -1.072557500000000, 0.205080280000000, 0.019416020000000 ] - [ 0.216178520000000, -0.535546180000000, -0.025877110000000 ] - [ -0.004990210000000, -0.035753000000000, -0.597558320000000 ]- # 20 (Cl) - [ -0.535546180000000, 0.216178520000000, 0.025877110000000 ] - [ 0.205080280000000, -1.072557500000000, -0.019416020000000 ] - [ 0.035753000000000, 0.004990210000000, -0.597558320000000 ]- # 21 (Cl) - [ -1.072557500000000, 0.205080280000000, -0.019416020000000 ] - [ 0.216178520000000, -0.535546180000000, 0.025877110000000 ] - [ 0.004990210000000, 0.035753000000000, -0.597558320000000 ]- # 22 (Cl) - [ -0.535546180000000, -0.216178520000000, -0.025877110000000 ] - [ -0.205080280000000, -1.072557500000000, -0.019416020000000 ] - [ -0.035753000000000, 0.004990210000000, -0.597558320000000 ]- # 23 (Cl) - [ -0.535546180000000, -0.216178520000000, 0.025877110000000 ] - [ -0.205080280000000, -1.072557500000000, 0.019416020000000 ] - [ 0.035753000000000, -0.004990210000000, -0.597558320000000 ]- # 24 (Cl) - [ -1.072557500000000, -0.205080280000000, 0.019416020000000 ] - [ -0.216178520000000, -0.535546180000000, 0.025877110000000 ] - [ -0.004990210000000, 0.035753000000000, -0.597558320000000 ]- # 25 (Pd) - [ 0.995966590000000, 0.127190280000000, 0.000000000000000 ] - [ -0.127190280000000, 0.995966590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.055245380000000 ]- # 26 (Pd) - [ 0.995966590000000, -0.127190280000000, 0.000000000000000 ] - 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