# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b4ce616-e853-4d72-8d74-8b65e788a4dc/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 BaPdCl4 / Pbcn (60) / materials id 30102](https://mdr.nims.go.jp/datasets/40ca0346-1f60-4d9c-9862-7f43de00f201) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.800772570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.380532580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.519905050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.889502820000000, 0.326370260000000, 0.469232770000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.389502820000000, 0.173629740000000, 0.530767230000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.610497180000000, 0.173629740000000, 0.969232770000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.110497180000000, 0.326370260000000, 0.030767230000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.110497180000000, 0.673629740000000, 0.530767230000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.610497180000000, 0.826370260000000, 0.469232770000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.389502820000000, 0.826370260000000, 0.030767230000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.889502820000000, 0.673629740000000, 0.969232770000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.793991480000000, 0.935289920000000, 0.896540060000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.293991480000000, 0.564710080000000, 0.103459940000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.706008520000000, 0.564710080000000, 0.396540060000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.206008520000000, 0.935289920000000, 0.603459940000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.206008520000000, 0.064710080000000, 0.103459940000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.706008520000000, 0.435289920000000, 0.896540060000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.293991480000000, 0.435289920000000, 0.603459940000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.793991480000000, 0.064710080000000, 0.396540060000000 ] mass: 35.453000 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Ba # 21 coordinates: [ 0.500000000000000, 0.647407780000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.852592220000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.352592220000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.147407780000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.147042117598707, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.080771969504401, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132980402458672 ] # c*unit_cell: lattice: - [ 6.800772570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.380532580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.519905050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.889502820000000, 0.326370260000000, 0.469232770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.389502820000000, 0.173629740000000, 0.530767230000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.610497180000000, 0.173629740000000, 0.969232770000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.110497180000000, 0.326370260000000, 0.030767230000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.110497180000000, 0.673629740000000, 0.530767230000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.610497180000000, 0.826370260000000, 0.469232770000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.389502820000000, 0.826370260000000, 0.030767230000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.889502820000000, 0.673629740000000, 0.969232770000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.793991480000000, 0.935289920000000, 0.896540060000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.293991480000000, 0.564710080000000, 0.103459940000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.706008520000000, 0.564710080000000, 0.396540060000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.206008520000000, 0.935289920000000, 0.603459940000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.206008520000000, 0.064710080000000, 0.103459940000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.706008520000000, 0.435289920000000, 0.896540060000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.293991480000000, 0.435289920000000, 0.603459940000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.793991480000000, 0.064710080000000, 0.396540060000000 ] mass: 35.453000 reduced_to: 16 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 19 - symbol: Pd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.500000000000000, 0.647407780000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.852592220000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.352592220000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.147407780000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 13.601545140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.380532580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.039810100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.444751410000000, 0.326370260000000, 0.234616385000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.944751410000000, 0.326370260000000, 0.234616385000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.444751410000000, 0.326370260000000, 0.734616385000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.944751410000000, 0.326370260000000, 0.734616385000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.194751410000000, 0.173629740000000, 0.265383615000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.694751410000000, 0.173629740000000, 0.265383615000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.194751410000000, 0.173629740000000, 0.765383615000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.694751410000000, 0.173629740000000, 0.765383615000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.305248590000000, 0.173629740000000, 0.484616385000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.805248590000000, 0.173629740000000, 0.484616385000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.305248590000000, 0.173629740000000, 0.984616385000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.805248590000000, 0.173629740000000, 0.984616385000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.055248590000000, 0.326370260000000, 0.015383615000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.555248590000000, 0.326370260000000, 0.015383615000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.055248590000000, 0.326370260000000, 0.515383615000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.555248590000000, 0.326370260000000, 0.515383615000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.055248590000000, 0.673629740000000, 0.265383615000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.555248590000000, 0.673629740000000, 0.265383615000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.055248590000000, 0.673629740000000, 0.765383615000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.555248590000000, 0.673629740000000, 0.765383615000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.305248590000000, 0.826370260000000, 0.234616385000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.805248590000000, 0.826370260000000, 0.234616385000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.305248590000000, 0.826370260000000, 0.734616385000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.805248590000000, 0.826370260000000, 0.734616385000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.194751410000000, 0.826370260000000, 0.015383615000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.694751410000000, 0.826370260000000, 0.015383615000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.194751410000000, 0.826370260000000, 0.515383615000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.694751410000000, 0.826370260000000, 0.515383615000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.444751410000000, 0.673629740000000, 0.484616385000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.944751410000000, 0.673629740000000, 0.484616385000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.444751410000000, 0.673629740000000, 0.984616385000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.944751410000000, 0.673629740000000, 0.984616385000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.396995740000000, 0.935289920000000, 0.448270030000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.896995740000000, 0.935289920000000, 0.448270030000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.396995740000000, 0.935289920000000, 0.948270030000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.896995740000000, 0.935289920000000, 0.948270030000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.146995740000000, 0.564710080000000, 0.051729970000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.646995740000000, 0.564710080000000, 0.051729970000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.146995740000000, 0.564710080000000, 0.551729970000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.646995740000000, 0.564710080000000, 0.551729970000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.353004260000000, 0.564710080000000, 0.198270030000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.853004260000000, 0.564710080000000, 0.198270030000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.353004260000000, 0.564710080000000, 0.698270030000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.853004260000000, 0.564710080000000, 0.698270030000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.103004260000000, 0.935289920000000, 0.301729970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.603004260000000, 0.935289920000000, 0.301729970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.103004260000000, 0.935289920000000, 0.801729970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.603004260000000, 0.935289920000000, 0.801729970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.103004260000000, 0.064710080000000, 0.051729970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.603004260000000, 0.064710080000000, 0.051729970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.103004260000000, 0.064710080000000, 0.551729970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.603004260000000, 0.064710080000000, 0.551729970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.353004260000000, 0.435289920000000, 0.448270030000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.853004260000000, 0.435289920000000, 0.448270030000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.353004260000000, 0.435289920000000, 0.948270030000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.853004260000000, 0.435289920000000, 0.948270030000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.146995740000000, 0.435289920000000, 0.301729970000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.646995740000000, 0.435289920000000, 0.301729970000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.146995740000000, 0.435289920000000, 0.801729970000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.646995740000000, 0.435289920000000, 0.801729970000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.396995740000000, 0.064710080000000, 0.198270030000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.896995740000000, 0.064710080000000, 0.198270030000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.396995740000000, 0.064710080000000, 0.698270030000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.896995740000000, 0.064710080000000, 0.698270030000000 ] mass: 35.453000 reduced_to: 61 - symbol: Pd # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 73 - symbol: Pd # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 73 - symbol: Pd # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 73 - symbol: Pd # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 73 - symbol: Pd # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 77 - symbol: Pd # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 77 - symbol: Pd # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 77 - symbol: Pd # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.250000000000000, 0.647407780000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.750000000000000, 0.647407780000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.250000000000000, 0.647407780000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.750000000000000, 0.647407780000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.852592220000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.852592220000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.000000000000000, 0.852592220000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.500000000000000, 0.852592220000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.250000000000000, 0.352592220000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.750000000000000, 0.352592220000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.250000000000000, 0.352592220000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.750000000000000, 0.352592220000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.147407780000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.500000000000000, 0.147407780000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.000000000000000, 0.147407780000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.500000000000000, 0.147407780000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Cl) - [ -0.716371690000000, -0.260219060000000, -0.197413870000000 ] - [ -0.234877120000000, -1.256796450000000, 0.243055080000000 ] - [ -0.223406730000000, 0.162073910000000, -0.699937240000000 ]- # 2 (Cl) - [ -0.716371690000000, 0.260219060000000, 0.197413870000000 ] - [ 0.234877120000000, -1.256796450000000, 0.243055080000000 ] - [ 0.223406730000000, 0.162073910000000, -0.699937240000000 ]- # 3 (Cl) - [ -0.716371690000000, -0.260219060000000, 0.197413870000000 ] - [ -0.234877120000000, -1.256796450000000, -0.243055080000000 ] - [ 0.223406730000000, -0.162073910000000, -0.699937240000000 ]- # 4 (Cl) - [ -0.716371690000000, 0.260219060000000, -0.197413870000000 ] - [ 0.234877120000000, -1.256796450000000, -0.243055080000000 ] - [ -0.223406730000000, -0.162073910000000, -0.699937240000000 ]- # 5 (Cl) - [ -0.716371690000000, -0.260219060000000, -0.197413870000000 ] - [ -0.234877120000000, -1.256796450000000, 0.243055080000000 ] - [ -0.223406730000000, 0.162073910000000, -0.699937240000000 ]- # 6 (Cl) - [ -0.716371690000000, 0.260219060000000, 0.197413870000000 ] - [ 0.234877120000000, -1.256796450000000, 0.243055080000000 ] - [ 0.223406730000000, 0.162073910000000, -0.699937240000000 ]- # 7 (Cl) - [ -0.716371690000000, -0.260219060000000, 0.197413870000000 ] - [ -0.234877120000000, -1.256796450000000, -0.243055080000000 ] - [ 0.223406730000000, -0.162073910000000, -0.699937240000000 ]- # 8 (Cl) - [ -0.716371690000000, 0.260219060000000, -0.197413870000000 ] - [ 0.234877120000000, -1.256796450000000, -0.243055080000000 ] - [ -0.223406730000000, -0.162073910000000, -0.699937240000000 ]- # 9 (Cl) - [ -1.291201610000000, 0.242336210000000, 0.033560690000000 ] - [ 0.218787530000000, -0.686807160000000, 0.205860260000000 ] - [ 0.120535800000000, 0.183781970000000, -0.788925420000000 ]- # 10 (Cl) - [ -1.291201610000000, -0.242336210000000, -0.033560690000000 ] - [ -0.218787530000000, -0.686807160000000, 0.205860260000000 ] - [ -0.120535800000000, 0.183781970000000, -0.788925420000000 ]- # 11 (Cl) - [ -1.291201610000000, 0.242336210000000, -0.033560690000000 ] - [ 0.218787530000000, -0.686807160000000, -0.205860260000000 ] - [ -0.120535800000000, -0.183781970000000, -0.788925420000000 ]- # 12 (Cl) - [ -1.291201610000000, -0.242336210000000, 0.033560690000000 ] - [ -0.218787530000000, -0.686807160000000, -0.205860260000000 ] - [ 0.120535800000000, -0.183781970000000, -0.788925420000000 ]- # 13 (Cl) - [ -1.291201610000000, 0.242336210000000, 0.033560690000000 ] - [ 0.218787530000000, -0.686807160000000, 0.205860260000000 ] - [ 0.120535800000000, 0.183781970000000, -0.788925420000000 ]- # 14 (Cl) - [ -1.291201610000000, -0.242336210000000, -0.033560690000000 ] - [ -0.218787530000000, -0.686807160000000, 0.205860260000000 ] - [ -0.120535800000000, 0.183781970000000, -0.788925420000000 ]- # 15 (Cl) - [ -1.291201610000000, 0.242336210000000, -0.033560690000000 ] - [ 0.218787530000000, -0.686807160000000, -0.205860260000000 ] - [ -0.120535800000000, -0.183781970000000, -0.788925420000000 ]- # 16 (Cl) - [ -1.291201610000000, -0.242336210000000, 0.033560690000000 ] - [ -0.218787530000000, -0.686807160000000, -0.205860260000000 ] - [ 0.120535800000000, -0.183781970000000, -0.788925420000000 ]- # 17 (Pd) - [ 1.158323430000000, 0.142704310000000, 0.351029200000000 ] - [ 0.140844420000000, 1.060217000000000, -0.043857980000000 ] - [ 0.289794290000000, -0.122778260000000, 0.222476380000000 ]- # 18 (Pd) - 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