# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92c89607-a266-454e-b45d-b110e0619358/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 Pd(PbCl3)2 / P2_1/c (14) / materials id 28982](https://mdr.nims.go.jp/datasets/82e145d7-35cc-4de3-980a-eb205116a723) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.884209999999999, 0.000000000000000, 0.013283490000000 ] # a - [ 0.000000000000000, 6.200879400000000, 0.000000000000000 ] # b - [ -0.156186030000000, 0.000000000000000, 8.068333250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.439081180000000, 0.357242800000000, 0.830514380000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.560918820000000, 0.857242800000000, 0.669485620000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.560918820000000, 0.642757200000000, 0.169485620000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.439081180000000, 0.142757200000000, 0.330514380000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.049099080000000, 0.304426160000000, 0.848669850000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.950900920000000, 0.804426160000000, 0.651330150000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.244491080000000, 0.611658180000000, 0.471544580000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.755508920000000, 0.111658180000000, 0.028455420000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.755508920000000, 0.388341820000000, 0.528455420000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.244491080000000, 0.888341820000000, 0.971544580000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.049099080000000, 0.195573840000000, 0.348669850000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.950900920000000, 0.695573840000000, 0.151330150000000 ] mass: 35.453000 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pb # 15 coordinates: [ 0.277168380000000, 0.049516550000000, 0.622093460000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.722831620000000, 0.549516550000000, 0.877906540000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.722831620000000, 0.950483450000000, 0.377906540000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.277168380000000, 0.450483450000000, 0.122093460000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.112555990604883, 0.000000000000000, 0.002178848193373 ] # a* - [ 0.000000000000000, 0.161267448613821, 0.000000000000000 ] # b* - [ -0.000185309199473, 0.000000000000000, 0.123937748517243 ] # c*unit_cell: lattice: - [ 8.884209999999999, 0.000000000000000, 0.013283490000000 ] # a - [ 0.000000000000000, 6.200879400000000, 0.000000000000000 ] # b - [ -0.156186030000000, 0.000000000000000, 8.068333250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.439081180000000, 0.357242800000000, 0.830514380000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.560918820000000, 0.857242800000000, 0.669485620000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.560918820000000, 0.642757200000000, 0.169485620000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.439081180000000, 0.142757200000000, 0.330514380000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.049099080000000, 0.304426160000000, 0.848669850000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.950900920000000, 0.804426160000000, 0.651330150000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.244491080000000, 0.611658180000000, 0.471544580000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.755508920000000, 0.111658180000000, 0.028455420000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.755508920000000, 0.388341820000000, 0.528455420000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.244491080000000, 0.888341820000000, 0.971544580000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.049099080000000, 0.195573840000000, 0.348669850000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.950900920000000, 0.695573840000000, 0.151330150000000 ] mass: 35.453000 reduced_to: 12 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.277168380000000, 0.049516550000000, 0.622093460000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.722831620000000, 0.549516550000000, 0.877906540000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.722831620000000, 0.950483450000000, 0.377906540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.277168380000000, 0.450483450000000, 0.122093460000000 ] mass: 207.200000 reduced_to: 18supercell: lattice: - [ 17.768419999999999, 0.000000000000000, 0.026566980000000 ] # a - [ 0.000000000000000, 12.401758800000000, 0.000000000000000 ] # b - [ -0.312372060000000, 0.000000000000000, 16.136666500000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.219540590000000, 0.178621400000000, 0.415257190000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.719540590000000, 0.178621400000000, 0.415257190000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.219540590000000, 0.678621400000000, 0.415257190000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 49 coordinates: [ 0.122245540000000, 0.305829090000000, 0.235772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.622245540000000, 0.305829090000000, 0.235772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.122245540000000, 0.805829090000000, 0.235772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.622245540000000, 0.805829090000000, 0.235772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.122245540000000, 0.305829090000000, 0.735772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.622245540000000, 0.305829090000000, 0.735772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.122245540000000, 0.805829090000000, 0.735772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.622245540000000, 0.805829090000000, 0.735772290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.377754460000000, 0.055829090000000, 0.014227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.877754460000000, 0.055829090000000, 0.014227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.377754460000000, 0.555829090000000, 0.014227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.877754460000000, 0.555829090000000, 0.014227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.377754460000000, 0.055829090000000, 0.514227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.877754460000000, 0.055829090000000, 0.514227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.377754460000000, 0.555829090000000, 0.514227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.877754460000000, 0.555829090000000, 0.514227710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.377754460000000, 0.194170910000000, 0.264227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.877754460000000, 0.194170910000000, 0.264227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.377754460000000, 0.694170910000000, 0.264227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.877754460000000, 0.694170910000000, 0.264227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.377754460000000, 0.194170910000000, 0.764227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.877754460000000, 0.194170910000000, 0.764227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.377754460000000, 0.694170910000000, 0.764227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.877754460000000, 0.694170910000000, 0.764227710000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.122245540000000, 0.444170910000000, 0.485772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.622245540000000, 0.444170910000000, 0.485772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.122245540000000, 0.944170910000000, 0.485772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.622245540000000, 0.944170910000000, 0.485772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.122245540000000, 0.444170910000000, 0.985772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.622245540000000, 0.444170910000000, 0.985772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.122245540000000, 0.944170910000000, 0.985772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.622245540000000, 0.944170910000000, 0.985772290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.024549540000000, 0.097786920000000, 0.174334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.524549540000000, 0.097786920000000, 0.174334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.024549540000000, 0.597786920000000, 0.174334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.524549540000000, 0.597786920000000, 0.174334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.024549540000000, 0.097786920000000, 0.674334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.524549540000000, 0.097786920000000, 0.674334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.024549540000000, 0.597786920000000, 0.674334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.524549540000000, 0.597786920000000, 0.674334925000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.475450460000000, 0.347786920000000, 0.075665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.975450460000000, 0.347786920000000, 0.075665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.475450460000000, 0.847786920000000, 0.075665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.975450460000000, 0.847786920000000, 0.075665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.475450460000000, 0.347786920000000, 0.575665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.975450460000000, 0.347786920000000, 0.575665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.475450460000000, 0.847786920000000, 0.575665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.975450460000000, 0.847786920000000, 0.575665075000000 ] mass: 35.453000 reduced_to: 89 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pb # 113 coordinates: [ 0.138584190000000, 0.024758275000000, 0.311046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.638584190000000, 0.024758275000000, 0.311046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.138584190000000, 0.524758275000000, 0.311046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.638584190000000, 0.524758275000000, 0.311046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.138584190000000, 0.024758275000000, 0.811046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 118 coordinates: [ 0.638584190000000, 0.024758275000000, 0.811046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 119 coordinates: [ 0.138584190000000, 0.524758275000000, 0.811046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 120 coordinates: [ 0.638584190000000, 0.524758275000000, 0.811046730000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 121 coordinates: [ 0.361415810000000, 0.274758275000000, 0.438953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.861415810000000, 0.274758275000000, 0.438953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.361415810000000, 0.774758275000000, 0.438953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.861415810000000, 0.774758275000000, 0.438953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.361415810000000, 0.274758275000000, 0.938953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.861415810000000, 0.274758275000000, 0.938953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.361415810000000, 0.774758275000000, 0.938953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.861415810000000, 0.774758275000000, 0.938953270000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 129 coordinates: [ 0.361415810000000, 0.475241725000000, 0.188953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 130 coordinates: [ 0.861415810000000, 0.475241725000000, 0.188953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 131 coordinates: [ 0.361415810000000, 0.975241725000000, 0.188953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 132 coordinates: [ 0.861415810000000, 0.975241725000000, 0.188953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 133 coordinates: [ 0.361415810000000, 0.475241725000000, 0.688953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 134 coordinates: [ 0.861415810000000, 0.475241725000000, 0.688953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 135 coordinates: [ 0.361415810000000, 0.975241725000000, 0.688953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 136 coordinates: [ 0.861415810000000, 0.975241725000000, 0.688953270000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 137 coordinates: [ 0.138584190000000, 0.225241725000000, 0.061046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 138 coordinates: [ 0.638584190000000, 0.225241725000000, 0.061046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 139 coordinates: [ 0.138584190000000, 0.725241725000000, 0.061046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 140 coordinates: [ 0.638584190000000, 0.725241725000000, 0.061046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 141 coordinates: [ 0.138584190000000, 0.225241725000000, 0.561046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 142 coordinates: [ 0.638584190000000, 0.225241725000000, 0.561046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 143 coordinates: [ 0.138584190000000, 0.725241725000000, 0.561046730000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 144 coordinates: [ 0.638584190000000, 0.725241725000000, 0.561046730000000 ] mass: 207.200000 reduced_to: 137born_effective_charge:- # 1 (Cl) - [ -2.336993230000000, -0.709233870000000, 0.040106220000000 ] - [ -0.798364760000000, -1.314921210000000, -0.866234250000000 ] - [ 0.125781070000000, -0.651238950000000, -1.759351300000000 ]- # 2 (Cl) - [ -2.336993230000000, 0.709233870000000, 0.040106220000000 ] - [ 0.798364760000000, -1.314921210000000, 0.866234250000000 ] - [ 0.125781070000000, 0.651238950000000, -1.759351300000000 ]- # 3 (Cl) - [ -2.336993230000000, -0.709233870000000, 0.040106220000000 ] - [ -0.798364760000000, -1.314921210000000, -0.866234250000000 ] - [ 0.125781070000000, -0.651238950000000, -1.759351300000000 ]- # 4 (Cl) - [ -2.336993230000000, 0.709233870000000, 0.040106220000000 ] - [ 0.798364760000000, -1.314921210000000, 0.866234250000000 ] - [ 0.125781070000000, 0.651238950000000, -1.759351300000000 ]- # 5 (Cl) - [ -1.223508040000000, 0.062135230000000, -0.028675500000000 ] - [ -0.139349870000000, -1.345861370000000, -0.345275670000000 ] - [ 0.166021380000000, 0.203382880000000, -0.837177480000000 ]- # 6 (Cl) - [ -1.223508040000000, -0.062135230000000, -0.028675500000000 ] - [ 0.139349870000000, -1.345861370000000, 0.345275670000000 ] - [ 0.166021380000000, -0.203382880000000, -0.837177480000000 ]- # 7 (Cl) - [ -0.943197810000000, -0.347395590000000, 0.210368230000000 ] - [ -0.263156340000000, -1.177402330000000, -0.415416790000000 ] - [ 0.121024190000000, -0.422096590000000, -1.173598140000000 ]- # 8 (Cl) - [ -0.943197810000000, 0.347395590000000, 0.210368230000000 ] - [ 0.263156340000000, -1.177402330000000, 0.415416790000000 ] - [ 0.121024190000000, 0.422096590000000, -1.173598140000000 ]- # 9 (Cl) - [ -0.943197810000000, -0.347395590000000, 0.210368230000000 ] - [ -0.263156340000000, -1.177402330000000, -0.415416790000000 ] - [ 0.121024190000000, -0.422096590000000, -1.173598140000000 ]- # 10 (Cl) - [ -0.943197810000000, 0.347395590000000, 0.210368230000000 ] - [ 0.263156340000000, -1.177402330000000, 0.415416790000000 ] - [ 0.121024190000000, 0.422096590000000, -1.173598140000000 ]- # 11 (Cl) - [ -1.223508040000000, -0.062135230000000, -0.028675500000000 ] - [ 0.139349870000000, -1.345861370000000, 0.345275670000000 ] - [ 0.166021380000000, -0.203382880000000, -0.837177480000000 ]- # 12 (Cl) - [ -1.223508040000000, 0.062135230000000, -0.028675500000000 ] - [ -0.139349870000000, -1.345861370000000, -0.345275670000000 ] - [ 0.166021380000000, 0.203382880000000, -0.837177480000000 ]- # 13 (Pd) - [ 1.068059400000000, -0.002075100000000, -0.261796840000000 ] - [ 0.181472740000000, 1.012132910000000, 0.390527350000000 ] - [ -0.655012380000000, 0.414919540000000, -0.158884910000000 ]- # 14 (Pd) - [ 1.068059400000000, 0.002075100000000, -0.261796840000000 ] - [ -0.181472740000000, 1.012132910000000, -0.390527350000000 ] - [ -0.655012380000000, -0.414919540000000, -0.158884910000000 ]- # 15 (Pb) - [ 3.969669390000000, 0.219716990000000, -0.090900530000000 ] - [ 0.027975170000000, 3.332118460000000, 0.022804210000000 ] - [ -0.085320450000000, 0.529383850000000, 3.849569370000000 ]- # 16 (Pb) - [ 3.969669390000000, -0.219716990000000, -0.090900530000000 ] - [ -0.027975170000000, 3.332118460000000, -0.022804210000000 ] - [ -0.085320450000000, -0.529383850000000, 3.849569370000000 ]- # 17 (Pb) - [ 3.969669390000000, 0.219716990000000, -0.090900530000000 ] - [ 0.027975170000000, 3.332118460000000, 0.022804210000000 ] - [ -0.085320450000000, 0.529383850000000, 3.849569370000000 ]- # 18 (Pb) - [ 3.969669390000000, -0.219716990000000, -0.090900530000000 ] - [ -0.027975170000000, 3.332118460000000, -0.022804210000000 ] - [ -0.085320450000000, -0.529383850000000, 3.849569370000000 ]dielectric_constant: - [ 5.541560430000000, 0.000000000000000, -0.230866280000000 ] - [ 0.000000000000000, 5.680841460000000, 0.000000000000000 ] - [ -0.230864930000000, 0.000000000000000, 5.904933150000000 ]displacements:- atom: 1 displacement: [ 0.0099999888222078, 0.0000000000000000, 0.0000149517797891 ] forces: - 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