# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59eaa43a-553d-4a0c-8cf4-7f51a1e8ca95/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 AgAuCl4 / C2/c (15) / materials id 570340](https://mdr.nims.go.jp/datasets/90610e6b-b0c3-45d4-990b-8fd6fdcf766e) ## 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/c" number: 15 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.237561860000000, -2.055147645000000, -0.111036355000000 ] # a - [ 6.237561860000000, 2.055147645000000, -0.111036355000000 ] # b - [ -5.803431940000000, 0.000000000000000, 11.544055050000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500514520000000, 0.499485480000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.499485480000000, 0.500514520000000, 0.250000000000000 ] mass: 107.868200 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Cl # 5 coordinates: [ 0.840977910000000, 0.926013030000000, 0.094053760000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.073986970000000, 0.159022090000000, 0.405946240000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.186967040000000, 0.544947740000000, 0.349826130000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.455052260000000, 0.813032960000000, 0.150173870000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.813032960000000, 0.455052260000000, 0.650173870000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.159022090000000, 0.073986970000000, 0.905946240000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.926013030000000, 0.840977910000000, 0.594053760000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.544947740000000, 0.186967040000000, 0.849826130000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.080883354687921, -0.243291522736314, 0.040661712195337 ] # a* - [ 0.080883354687921, 0.243291522736314, 0.040661712195337 ] # b* - [ 0.001555951153355, 0.000000000000000, 0.087406881918885 ] # c*unit_cell: lattice: - [ 12.475123719999999, 0.000000000000000, -0.222072710000000 ] # a - [ 0.000000000000000, 4.110295290000000, 0.000000000000000 ] # b - [ -5.803431940000000, 0.000000000000000, 11.544055050000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.499485480000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500514520000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.999485480000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000514520000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Cl # 9 coordinates: [ 0.883495470000000, 0.042517560000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.116504530000000, 0.042517560000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.865957390000000, 0.678990350000000, 0.349826130000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.634042610000000, 0.178990350000000, 0.150173870000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.134042610000000, 0.321009650000000, 0.650173870000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.116504530000000, 0.957482440000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.883495470000000, 0.957482440000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.365957390000000, 0.821009650000000, 0.849826130000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.383495470000000, 0.542517560000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.616504530000000, 0.542517560000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.365957390000000, 0.178990350000000, 0.349826130000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.134042610000000, 0.678990350000000, 0.150173870000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 21 coordinates: [ 0.634042610000000, 0.821009650000000, 0.650173870000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 22 coordinates: [ 0.616504530000000, 0.457482440000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 23 coordinates: [ 0.383495470000000, 0.457482440000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 24 coordinates: [ 0.865957390000000, 0.321009650000000, 0.849826130000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 12.475123719999999, 0.000000000000000, -0.222072710000000 ] # a - [ 0.000000000000000, 16.441181159999999, 0.000000000000000 ] # b - [ -5.803431940000000, 0.000000000000000, 11.544055050000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.124871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.374871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.624871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.874871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.125128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.000000000000000, 0.375128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.625128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.875128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.500000000000000, 0.249871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.499871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.749871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.999871370000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.500000000000000, 0.000128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.250128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 15 coordinates: [ 0.500000000000000, 0.500128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.750128630000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 29 coordinates: [ 0.500000000000000, 0.125000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 30 coordinates: [ 0.500000000000000, 0.375000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 31 coordinates: [ 0.500000000000000, 0.625000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 32 coordinates: [ 0.500000000000000, 0.875000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Cl # 33 coordinates: [ 0.883495470000000, 0.010629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.883495470000000, 0.260629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.883495470000000, 0.510629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.883495470000000, 0.760629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.116504530000000, 0.010629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.116504530000000, 0.260629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.116504530000000, 0.510629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.116504530000000, 0.760629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.865957390000000, 0.169747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.865957390000000, 0.419747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.865957390000000, 0.669747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.865957390000000, 0.919747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.634042610000000, 0.044747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.634042610000000, 0.294747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.634042610000000, 0.544747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.634042610000000, 0.794747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.134042610000000, 0.080252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.134042610000000, 0.330252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.134042610000000, 0.580252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.134042610000000, 0.830252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.116504530000000, 0.239370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.116504530000000, 0.489370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.116504530000000, 0.739370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.116504530000000, 0.989370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.883495470000000, 0.239370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.883495470000000, 0.489370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.883495470000000, 0.739370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.883495470000000, 0.989370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.365957390000000, 0.205252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.365957390000000, 0.455252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.365957390000000, 0.705252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.365957390000000, 0.955252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.383495470000000, 0.135629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 66 coordinates: [ 0.383495470000000, 0.385629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 67 coordinates: [ 0.383495470000000, 0.635629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 68 coordinates: [ 0.383495470000000, 0.885629390000000, 0.094053760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 69 coordinates: [ 0.616504530000000, 0.135629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 70 coordinates: [ 0.616504530000000, 0.385629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 71 coordinates: [ 0.616504530000000, 0.635629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 72 coordinates: [ 0.616504530000000, 0.885629390000000, 0.405946240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 73 coordinates: [ 0.365957390000000, 0.044747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.365957390000000, 0.294747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.365957390000000, 0.544747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.365957390000000, 0.794747587500000, 0.349826130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.134042610000000, 0.169747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 78 coordinates: [ 0.134042610000000, 0.419747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 79 coordinates: [ 0.134042610000000, 0.669747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 80 coordinates: [ 0.134042610000000, 0.919747587500000, 0.150173870000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 81 coordinates: [ 0.634042610000000, 0.205252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.634042610000000, 0.455252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 83 coordinates: [ 0.634042610000000, 0.705252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 84 coordinates: [ 0.634042610000000, 0.955252412500000, 0.650173870000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 85 coordinates: [ 0.616504530000000, 0.114370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 86 coordinates: [ 0.616504530000000, 0.364370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 87 coordinates: [ 0.616504530000000, 0.614370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 88 coordinates: [ 0.616504530000000, 0.864370610000000, 0.905946240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 89 coordinates: [ 0.383495470000000, 0.114370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 90 coordinates: [ 0.383495470000000, 0.364370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 91 coordinates: [ 0.383495470000000, 0.614370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 92 coordinates: [ 0.383495470000000, 0.864370610000000, 0.594053760000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 93 coordinates: [ 0.865957390000000, 0.080252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 94 coordinates: [ 0.865957390000000, 0.330252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 95 coordinates: [ 0.865957390000000, 0.580252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 96 coordinates: [ 0.865957390000000, 0.830252412500000, 0.849826130000000 ] mass: 35.453000 reduced_to: 61born_effective_charge:- # 1 (Ag) - [ 0.878748470000000, -0.000000000000000, -0.572012150000000 ] - [ 0.000000000000000, 1.411756150000000, 0.000000000000000 ] - [ -0.349663920000000, 0.000000000000000, 1.792421320000000 ]- # 2 (Ag) - [ 0.878748470000000, -0.000000000000000, -0.572012150000000 ] - [ 0.000000000000000, 1.411756150000000, 0.000000000000000 ] - [ -0.349663920000000, 0.000000000000000, 1.792421320000000 ]- # 3 (Au) - [ 1.061205500000000, -0.386609440000000, -0.090253520000000 ] - [ -0.625170030000000, 0.942791800000000, -0.026122510000000 ] - [ -0.225892600000000, -0.374596240000000, 1.196327010000000 ]- # 4 (Au) - [ 1.061205500000000, 0.386609440000000, -0.090253520000000 ] - [ 0.625170030000000, 0.942791800000000, 0.026122510000000 ] - [ -0.225892600000000, 0.374596240000000, 1.196327010000000 ]- # 5 (Cl) - [ -0.691659140000000, -0.072979260000000, 0.461068280000000 ] - [ 0.135879750000000, -0.430934860000000, -0.289478310000000 ] - [ 0.644074860000000, -0.145246160000000, -0.574031430000000 ]- # 6 (Cl) - [ -0.691659140000000, 0.072979260000000, 0.461068280000000 ] - [ -0.135879750000000, -0.430934860000000, 0.289478310000000 ] - [ 0.644074860000000, 0.145246160000000, -0.574031430000000 ]- # 7 (Cl) - [ -0.278317840000000, -0.012185590000000, -0.129935440000000 ] - [ -0.019714640000000, -0.746339110000000, -0.104977190000000 ] - [ -0.356296600000000, -0.182887690000000, -0.920342740000000 ]- # 8 (Cl) - [ -0.278317840000000, 0.012185590000000, -0.129935440000000 ] - [ 0.019714640000000, -0.746339110000000, 0.104977190000000 ] - [ -0.356296600000000, 0.182887690000000, -0.920342740000000 ]- # 9 (Cl) - [ -0.278317840000000, -0.012185590000000, -0.129935440000000 ] - [ -0.019714640000000, -0.746339110000000, -0.104977190000000 ] - [ -0.356296600000000, -0.182887690000000, -0.920342740000000 ]- # 10 (Cl) - [ -0.691659140000000, -0.072979260000000, 0.461068280000000 ] - [ 0.135879750000000, -0.430934860000000, -0.289478310000000 ] - [ 0.644074860000000, -0.145246160000000, -0.574031430000000 ]- # 11 (Cl) - [ -0.691659140000000, 0.072979260000000, 0.461068280000000 ] - [ -0.135879750000000, -0.430934860000000, 0.289478310000000 ] - [ 0.644074860000000, 0.145246160000000, -0.574031430000000 ]- # 12 (Cl) - [ -0.278317840000000, 0.012185590000000, -0.129935440000000 ] - [ 0.019714640000000, -0.746339110000000, 0.104977190000000 ] - [ -0.356296600000000, 0.182887690000000, -0.920342740000000 ]dielectric_constant: - [ 5.458239360000000, 0.000000000000000, -1.012375550000000 ] - [ 0.000000000000000, 4.345919050000000, 0.000000000000000 ] - 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