# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0560d233-c791-4610-95b0-cdabc7ca17b8/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 KAuCl4 / Pc (7) / materials id 27181](https://mdr.nims.go.jp/datasets/f2b73d48-9379-45ce-a2d2-fe19d8a0d7fb) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.803577610000000, 0.000000000000000, 0.077506740000000 ] # a - [ 0.000000000000000, 6.345433730000000, 0.000000000000000 ] # b - [ -1.277077000000000, 0.000000000000000, 12.035724430000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.659671040000000, 0.499201430000000, 0.562408650000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.659671040000000, 0.500798570000000, 0.062408650000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.315218940000000, 0.000834680000000, 0.430022770000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.315218940000000, 0.999165320000000, 0.930022770000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.489463260000000, 0.893899140000000, 0.669343540000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.489463260000000, 0.106100860000000, 0.169343540000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.485424730000000, 0.606128970000000, 0.323088340000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.485424730000000, 0.393871030000000, 0.823088340000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.114618650000000, 0.543754870000000, 0.945528160000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.114618650000000, 0.456245130000000, 0.445528160000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.860258600000000, 0.956217610000000, 0.046937420000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.860258600000000, 0.043782390000000, 0.546937420000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.895864770000000, 0.195263190000000, 0.814817060000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.895864770000000, 0.804736810000000, 0.314817060000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.079018970000000, 0.304708260000000, 0.177650640000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.079018970000000, 0.695291740000000, 0.677650640000000 ] mass: 35.453000 - symbol: K # 17 coordinates: [ 0.775930810000000, 0.303540820000000, 0.313553310000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.775930810000000, 0.696459180000000, 0.813553310000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.198940850000000, 0.803521720000000, 0.178900470000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.198940850000000, 0.196478280000000, 0.678900470000000 ] mass: 39.098300 - symbol: Au # 21 coordinates: [ 0.487441550000000, 0.750012810000000, 0.496216540000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.487441550000000, 0.249987190000000, 0.996216540000000 ] mass: 196.966569 - symbol: Au # 23 coordinates: [ 0.987447860000000, 0.750021410000000, 0.496233100000000 ] mass: 196.966569 - symbol: Au # 24 coordinates: [ 0.987447860000000, 0.249978590000000, 0.996233100000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.113484170620755, 0.000000000000000, 0.012041487407488 ] # a* - [ 0.000000000000000, 0.157593640175011, 0.000000000000000 ] # b* - [ -0.000730806704455, 0.000000000000000, 0.083008439531570 ] # c*unit_cell: lattice: - [ 8.803577610000000, 0.000000000000000, 0.077506740000000 ] # a - [ 0.000000000000000, 6.345433730000000, 0.000000000000000 ] # b - [ -1.277077000000000, 0.000000000000000, 12.035724430000000 ] # c points: - 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symbol: Cl # 10 coordinates: [ 0.114618650000000, 0.456245130000000, 0.445528160000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.860258600000000, 0.956217610000000, 0.046937420000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.860258600000000, 0.043782390000000, 0.546937420000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.895864770000000, 0.195263190000000, 0.814817060000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.895864770000000, 0.804736810000000, 0.314817060000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.079018970000000, 0.304708260000000, 0.177650640000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.079018970000000, 0.695291740000000, 0.677650640000000 ] mass: 35.453000 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.775930810000000, 0.303540820000000, 0.313553310000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.775930810000000, 0.696459180000000, 0.813553310000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.198940850000000, 0.803521720000000, 0.178900470000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.198940850000000, 0.196478280000000, 0.678900470000000 ] mass: 39.098300 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.487441550000000, 0.750012810000000, 0.496216540000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.487441550000000, 0.249987190000000, 0.996216540000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.987447860000000, 0.750021410000000, 0.496233100000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 24 coordinates: [ 0.987447860000000, 0.249978590000000, 0.996233100000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 17.607155219999999, 0.000000000000000, 0.155013480000000 ] # a - [ 0.000000000000000, 12.690867460000000, 0.000000000000000 ] # b - [ -1.277077000000000, 0.000000000000000, 12.035724430000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.329835520000000, 0.249600715000000, 0.562408650000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.829835520000000, 0.249600715000000, 0.562408650000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.329835520000000, 0.749600715000000, 0.562408650000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.829835520000000, 0.749600715000000, 0.562408650000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.329835520000000, 0.250399285000000, 0.062408650000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.829835520000000, 0.250399285000000, 0.062408650000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.329835520000000, 0.750399285000000, 0.062408650000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.829835520000000, 0.750399285000000, 0.062408650000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.157609470000000, 0.000417340000000, 0.430022770000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.657609470000000, 0.000417340000000, 0.430022770000000 ] mass: 35.453000 reduced_to: 9 - 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symbol: Cl # 20 coordinates: [ 0.744731630000000, 0.946949570000000, 0.669343540000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.244731630000000, 0.053050430000000, 0.169343540000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.744731630000000, 0.053050430000000, 0.169343540000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.244731630000000, 0.553050430000000, 0.169343540000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.744731630000000, 0.553050430000000, 0.169343540000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.242712365000000, 0.303064485000000, 0.323088340000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.742712365000000, 0.303064485000000, 0.323088340000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.242712365000000, 0.803064485000000, 0.323088340000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.742712365000000, 0.803064485000000, 0.323088340000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.242712365000000, 0.196935515000000, 0.823088340000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.742712365000000, 0.196935515000000, 0.823088340000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.242712365000000, 0.696935515000000, 0.823088340000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.742712365000000, 0.696935515000000, 0.823088340000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.057309325000000, 0.271877435000000, 0.945528160000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.557309325000000, 0.271877435000000, 0.945528160000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.057309325000000, 0.771877435000000, 0.945528160000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.557309325000000, 0.771877435000000, 0.945528160000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.057309325000000, 0.228122565000000, 0.445528160000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.557309325000000, 0.228122565000000, 0.445528160000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.057309325000000, 0.728122565000000, 0.445528160000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.557309325000000, 0.728122565000000, 0.445528160000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.430129300000000, 0.478108805000000, 0.046937420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.930129300000000, 0.478108805000000, 0.046937420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.430129300000000, 0.978108805000000, 0.046937420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.930129300000000, 0.978108805000000, 0.046937420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.430129300000000, 0.021891195000000, 0.546937420000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.930129300000000, 0.021891195000000, 0.546937420000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.430129300000000, 0.521891195000000, 0.546937420000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.930129300000000, 0.521891195000000, 0.546937420000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.447932385000000, 0.097631595000000, 0.814817060000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.947932385000000, 0.097631595000000, 0.814817060000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.447932385000000, 0.597631595000000, 0.814817060000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.947932385000000, 0.597631595000000, 0.814817060000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.447932385000000, 0.402368405000000, 0.314817060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.947932385000000, 0.402368405000000, 0.314817060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.447932385000000, 0.902368405000000, 0.314817060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.947932385000000, 0.902368405000000, 0.314817060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.039509485000000, 0.152354130000000, 0.177650640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.539509485000000, 0.152354130000000, 0.177650640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.039509485000000, 0.652354130000000, 0.177650640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.539509485000000, 0.652354130000000, 0.177650640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.039509485000000, 0.347645870000000, 0.677650640000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.539509485000000, 0.347645870000000, 0.677650640000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.039509485000000, 0.847645870000000, 0.677650640000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.539509485000000, 0.847645870000000, 0.677650640000000 ] mass: 35.453000 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.387965405000000, 0.151770410000000, 0.313553310000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.887965405000000, 0.151770410000000, 0.313553310000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.387965405000000, 0.651770410000000, 0.313553310000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.887965405000000, 0.651770410000000, 0.313553310000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.387965405000000, 0.348229590000000, 0.813553310000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.887965405000000, 0.348229590000000, 0.813553310000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.387965405000000, 0.848229590000000, 0.813553310000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.887965405000000, 0.848229590000000, 0.813553310000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.099470425000000, 0.401760860000000, 0.178900470000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.599470425000000, 0.401760860000000, 0.178900470000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.099470425000000, 0.901760860000000, 0.178900470000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.599470425000000, 0.901760860000000, 0.178900470000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.099470425000000, 0.098239140000000, 0.678900470000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.599470425000000, 0.098239140000000, 0.678900470000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.099470425000000, 0.598239140000000, 0.678900470000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.599470425000000, 0.598239140000000, 0.678900470000000 ] mass: 39.098300 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.243720775000000, 0.375006405000000, 0.496216540000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.743720775000000, 0.375006405000000, 0.496216540000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.243720775000000, 0.875006405000000, 0.496216540000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.743720775000000, 0.875006405000000, 0.496216540000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.243720775000000, 0.124993595000000, 0.996216540000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.743720775000000, 0.124993595000000, 0.996216540000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.243720775000000, 0.624993595000000, 0.996216540000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.743720775000000, 0.624993595000000, 0.996216540000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.493723930000000, 0.375010705000000, 0.496233100000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.993723930000000, 0.375010705000000, 0.496233100000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.493723930000000, 0.875010705000000, 0.496233100000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.993723930000000, 0.875010705000000, 0.496233100000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.493723930000000, 0.124989295000000, 0.996233100000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.993723930000000, 0.124989295000000, 0.996233100000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.493723930000000, 0.624989295000000, 0.996233100000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.993723930000000, 0.624989295000000, 0.996233100000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (Cl) - [ -0.980324120000000, 0.388249820000000, -0.244662620000000 ] - [ 0.466708330000000, -0.732852030000000, 0.414181400000000 ] - [ -0.163166870000000, 0.266479380000000, -0.399622080000000 ]- # 2 (Cl) - [ -0.980324120000000, -0.388249820000000, -0.244662620000000 ] - [ -0.466708330000000, -0.732852030000000, -0.414181400000000 ] - [ -0.163166870000000, -0.266479380000000, -0.399622080000000 ]- # 3 (Cl) - [ -0.980336950000000, 0.388257790000000, -0.244621530000000 ] - [ 0.466694260000000, -0.732904410000000, 0.414177650000000 ] - [ -0.163147980000000, 0.266498480000000, -0.399611480000000 ]- # 4 (Cl) - [ -0.980336950000000, -0.388257790000000, -0.244621530000000 ] - [ -0.466694260000000, -0.732904410000000, -0.414177650000000 ] - [ -0.163147980000000, -0.266498480000000, -0.399611480000000 ]- # 5 (Cl) - [ -0.365346550000000, 0.024281970000000, 0.045390410000000 ] - [ 0.021675540000000, -0.338414200000000, -0.280611070000000 ] - [ -0.021233770000000, -0.245614720000000, -1.099227390000000 ]- # 6 (Cl) - [ -0.365346550000000, -0.024281970000000, 0.045390410000000 ] - [ -0.021675540000000, -0.338414200000000, 0.280611070000000 ] - [ -0.021233770000000, 0.245614720000000, -1.099227390000000 ]- # 7 (Cl) - [ -0.365410270000000, 0.024302940000000, 0.045384130000000 ] - [ 0.021700910000000, -0.338533930000000, -0.280651440000000 ] - [ -0.021245560000000, -0.245678060000000, -1.099365210000000 ]- # 8 (Cl) - [ -0.365410270000000, -0.024302940000000, 0.045384130000000 ] - [ -0.021700910000000, -0.338533930000000, 0.280651440000000 ] - [ -0.021245560000000, 0.245678060000000, -1.099365210000000 ]- # 9 (Cl) - [ -0.600155680000000, -0.323894540000000, 0.130665810000000 ] - [ -0.310221610000000, -1.032796020000000, 0.304348330000000 ] - [ 0.179832800000000, 0.326806680000000, -0.392051860000000 ]- # 10 (Cl) - [ -0.600155680000000, 0.323894540000000, 0.130665810000000 ] - [ 0.310221610000000, -1.032796020000000, -0.304348330000000 ] - [ 0.179832800000000, -0.326806680000000, -0.392051860000000 ]- # 11 (Cl) - [ -0.600167830000000, -0.323898730000000, 0.130680320000000 ] - [ -0.310276820000000, -1.032726730000000, 0.304397800000000 ] - [ 0.179866330000000, 0.326822400000000, -0.392173130000000 ]- # 12 (Cl) - [ -0.600167830000000, 0.323898730000000, 0.130680320000000 ] - [ 0.310276820000000, -1.032726730000000, -0.304397800000000 ] - [ 0.179866330000000, -0.326822400000000, -0.392173130000000 ]- # 13 (Cl) - [ -0.372136460000000, 0.073695570000000, -0.166292180000000 ] - [ -0.010804710000000, -0.291053460000000, -0.148337560000000 ] - [ -0.197940740000000, -0.076537720000000, -0.972560260000000 ]- # 14 (Cl) - [ -0.372136460000000, -0.073695570000000, -0.166292180000000 ] - [ 0.010804710000000, -0.291053460000000, 0.148337560000000 ] - [ -0.197940740000000, 0.076537720000000, -0.972560260000000 ]- # 15 (Cl) - [ -0.372156510000000, 0.073687930000000, -0.166310350000000 ] - [ -0.010775960000000, -0.291068460000000, -0.148391330000000 ] - [ -0.197906590000000, -0.076611340000000, -0.972747650000000 ]- # 16 (Cl) - [ -0.372156510000000, -0.073687930000000, -0.166310350000000 ] - [ 0.010775960000000, -0.291068460000000, 0.148391330000000 ] - [ -0.197906590000000, 0.076611340000000, -0.972747650000000 ]- # 17 (K) - [ 1.203961490000000, -0.126984380000000, 0.066236610000000 ] - [ -0.097486880000000, 1.241383640000000, 0.042136540000000 ] - [ 0.019615250000000, 0.100819180000000, 1.332365230000000 ]- # 18 (K) - [ 1.203961490000000, 0.126984380000000, 0.066236610000000 ] - [ 0.097486880000000, 1.241383640000000, -0.042136540000000 ] - [ 0.019615250000000, -0.100819180000000, 1.332365230000000 ]- # 19 (K) - [ 1.203965560000000, 0.126958290000000, 0.066265730000000 ] - [ 0.097454970000000, 1.241329570000000, -0.042052190000000 ] - [ 0.019645820000000, -0.100779500000000, 1.332347340000000 ]- # 20 (K) - [ 1.203965560000000, -0.126958290000000, 0.066265730000000 ] - [ -0.097454970000000, 1.241329570000000, 0.042052190000000 ] - [ 0.019645820000000, 0.100779500000000, 1.332347340000000 ]- # 21 (Au) - [ 1.104939000000000, -0.680214370000000, 0.418551970000000 ] - [ -0.746661330000000, 1.035155110000000, -0.072171310000000 ] - [ 0.310435280000000, 0.116648640000000, 1.637096650000000 ]- # 22 (Au) - [ 1.104939000000000, 0.680214370000000, 0.418551970000000 ] - [ 0.746661330000000, 1.035155110000000, 0.072171310000000 ] - [ 0.310435280000000, -0.116648640000000, 1.637096650000000 ]- # 23 (Au) - [ 1.123168320000000, -0.515723150000000, -0.081288290000000 ] - [ -0.774151800000000, 1.272480950000000, 0.064138180000000 ] - [ 0.055246040000000, 0.228613790000000, 1.425549850000000 ]- # 24 (Au) - [ 1.123168320000000, 0.515723150000000, -0.081288290000000 ] - [ 0.774151800000000, 1.272480950000000, -0.064138180000000 ] - [ 0.055246040000000, -0.228613790000000, 1.425549850000000 ]dielectric_constant: - [ 3.033607310000000, 0.000000000000000, 0.076444210000000 ] - [ 0.000000000000000, 3.427375830000000, 0.000000000000000 ] - [ 0.076442510000000, 0.000000000000000, 3.942364470000000 ]displacements:- atom: 1 displacement: [ 0.0099996124700209, 0.0000000000000000, 0.0000880366367117 ] forces: - [ -0.0535893100000000, 0.0501205000000000, -0.0252948200000000 ] - [ 0.0005990500000000, -0.0003028200000000, 0.0000908700000000 ] - [ -0.0000011600000000, -0.0001417400000000, -0.0000880000000000 ] - [ 0.0005207200000000, -0.0002798000000000, 0.0000750100000000 ] - [ 0.0000124900000000, 0.0000850300000000, 0.0000216600000000 ] - [ 0.0004439500000000, 0.0002452300000000, 0.0000454200000000 ] - [ 0.0000758700000000, 0.0001025400000000, -0.0000668000000000 ] - [ 0.0004703800000000, 0.0002537500000000, 0.0000571500000000 ] - [ -0.0004360300000000, 0.0001005900000000, 0.0000945900000000 ] - [ -0.0000718200000000, -0.0001564900000000, 0.0002204400000000 ] - [ 0.0012323500000000, -0.0064343500000000, 0.0036284500000000 ] - [ 0.0001812300000000, -0.0001033200000000, 0.0001706500000000 ] - [ -0.0003603500000000, -0.0000445500000000, 0.0000419600000000 ] - [ -0.0001431700000000, 0.0001389300000000, 0.0001979200000000 ] - [ -0.0003614000000000, -0.0000315600000000, 0.0001363300000000 ] - [ -0.0001430500000000, 0.0000999000000000, 0.0001942600000000 ] - [ 0.0002651600000000, -0.0034090300000000, -0.0023574000000000 ] - [ -0.0001081400000000, -0.0004947100000000, -0.0002389500000000 ] - [ -0.0003654000000000, -0.0005803600000000, -0.0003439500000000 ] - [ -0.0001644100000000, -0.0005074700000000, -0.0002371600000000 ] - [ -0.0003459100000000, 0.0007172800000000, -0.0004815600000000 ] - [ -0.0001830600000000, 0.0004929700000000, -0.0002109400000000 ] - [ -0.0002607700000000, 0.0004039100000000, -0.0001931300000000 ] - [ -0.0001789700000000, 0.0005122000000000, -0.0002222100000000 ] - [ -0.0004621700000000, 0.0005266300000000, 0.0034090500000000 ] - [ 0.0002195000000000, 0.0004834300000000, 0.0002789100000000 ] - [ 0.0000044000000000, 0.0003623500000000, 0.0002083800000000 ] - [ 0.0001734100000000, 0.0004758600000000, 0.0002914900000000 ] - [ -0.0001209800000000, -0.0003124800000000, 0.0001138300000000 ] - [ 0.0001706400000000, -0.0004807200000000, 0.0003399400000000 ] - [ 0.0000412100000000, -0.0005654900000000, 0.0004025200000000 ] - [ 0.0001623400000000, -0.0004616700000000, 0.0003104000000000 ] - [ 0.0007313100000000, 0.0005858500000000, -0.0002228800000000 ] - [ 0.0006824600000000, 0.0004311600000000, -0.0001522800000000 ] - [ 0.0007209000000000, 0.0005297400000000, -0.0002298300000000 ] - [ 0.0007061900000000, 0.0005278000000000, -0.0001983900000000 ] - [ 0.0010327700000000, -0.0004273200000000, -0.0001487900000000 ] - [ 0.0014268500000000, -0.0007583100000000, -0.0004244500000000 ] - [ 0.0009011500000000, -0.0009046100000000, -0.0004123500000000 ] - [ 0.0009945700000000, -0.0009881000000000, -0.0004348400000000 ] - [ -0.0005610500000000, -0.0005178900000000, 0.0000731100000000 ] - [ -0.0004585800000000, -0.0006153500000000, 0.0001412200000000 ] - [ -0.0005999300000000, -0.0006693500000000, 0.0001065100000000 ] - [ -0.0004639800000000, -0.0005908700000000, 0.0001265400000000 ] - [ -0.0005180800000000, -0.0001077000000000, -0.0001213400000000 ] - [ -0.0002931900000000, 0.0003406300000000, 0.0000008700000000 ] - [ -0.0005218700000000, 0.0019790000000000, 0.0001555300000000 ] - [ -0.0003483000000000, 0.0005729100000000, 0.0000912500000000 ] - [ 0.0002070900000000, -0.0000798900000000, 0.0002263500000000 ] - [ 0.0002860800000000, -0.0000758100000000, 0.0001085400000000 ] - [ 0.0002141100000000, -0.0000383100000000, 0.0000384800000000 ] - [ 0.0003136400000000, -0.0000592700000000, 0.0001736600000000 ] - [ 0.0004535600000000, 0.0004855800000000, -0.0007040100000000 ] - [ 0.0004180300000000, 0.0001706300000000, 0.0000808200000000 ] - [ 0.0001618500000000, 0.0000898900000000, 0.0000129700000000 ] - [ 0.0002678200000000, 0.0000993900000000, 0.0000921900000000 ] - [ -0.0000313600000000, 0.0000094300000000, -0.0000767400000000 ] - [ -0.0000360400000000, 0.0000188000000000, -0.0000113100000000 ] - [ -0.0000067800000000, 0.0000026200000000, 0.0000865200000000 ] - [ -0.0000580200000000, 0.0000266300000000, -0.0000766800000000 ] - [ 0.0000493000000000, 0.0000769500000000, -0.0001505900000000 ] - [ 0.0010426300000000, 0.0003489200000000, 0.0006172300000000 ] - [ -0.0000599700000000, 0.0000192300000000, -0.0001001800000000 ] - [ -0.0001104800000000, 0.0000621100000000, -0.0001074500000000 ] - [ 0.0007039500000000, 0.0001746000000000, 0.0004372100000000 ] - [ -0.0001195600000000, -0.0000362200000000, -0.0000620400000000 ] - [ 0.0006419800000000, -0.0001541600000000, 0.0002053100000000 ] - [ -0.0001734700000000, 0.0000478100000000, -0.0000475100000000 ] - [ 0.0007360000000000, -0.0000247600000000, -0.0000431900000000 ] - [ -0.0000946500000000, -0.0000254600000000, 0.0000216200000000 ] - [ 0.0004175300000000, 0.0001480500000000, 0.0000178100000000 ] - [ -0.0000435800000000, 0.0000189300000000, 0.0000207200000000 ] - [ -0.0002226000000000, -0.0002826000000000, -0.0006878300000000 ] - [ -0.0003535300000000, -0.0000502600000000, 0.0000997100000000 ] - [ -0.0000855200000000, 0.0000855300000000, -0.0000823400000000 ] - [ -0.0002459100000000, 0.0000309500000000, -0.0000067900000000 ] - [ -0.0002137800000000, -0.0002109400000000, 0.0001529600000000 ] - [ -0.0003782800000000, 0.0002076500000000, -0.0001793800000000 ] - [ -0.0003340200000000, 0.0001864200000000, 0.0005045900000000 ] - [ -0.0003613800000000, -0.0002136100000000, -0.0002263100000000 ] - [ 0.0499470700000000, -0.0414054600000000, 0.0206636500000000 ] - [ -0.0003386900000000, 0.0003904800000000, -0.0002412000000000 ] - [ 0.0003498800000000, 0.0001756500000000, 0.0003036900000000 ] - [ -0.0001950800000000, 0.0003005500000000, -0.0002212900000000 ] - [ 0.0003565500000000, -0.0001687000000000, 0.0001049000000000 ] - [ -0.0000824000000000, -0.0002524600000000, -0.0001712500000000 ] - [ 0.0002042100000000, 0.0000724100000000, -0.0001375000000000 ] - [ -0.0001065200000000, -0.0002989100000000, -0.0001419700000000 ] - [ -0.0006521400000000, -0.0006708700000000, 0.0000900700000000 ] - [ -0.0009676700000000, -0.0003501000000000, 0.0002031700000000 ] - [ -0.0002640100000000, 0.0001051200000000, 0.0004217100000000 ] - [ -0.0006224500000000, 0.0001673400000000, 0.0002442800000000 ] - [ -0.0001818100000000, 0.0002013900000000, -0.0001402900000000 ] - [ -0.0004146500000000, 0.0001691500000000, -0.0000378900000000 ] - [ -0.0003180800000000, 0.0001931500000000, -0.0000440600000000 ] - [ -0.0004066300000000, 0.0001103000000000, -0.0001745800000000 ]- atom: 1 displacement: [ -0.0099996124700209, 0.0000000000000000, -0.0000880366367117 ] forces: - [ 0.0551296600000000, -0.0522958900000000, 0.0261875900000000 ] - [ -0.0000177500000000, -0.0000601700000000, -0.0000810300000000 ] - [ 0.0005776600000000, -0.0002199700000000, 0.0000966100000000 ] - [ 0.0000598700000000, -0.0000827800000000, -0.0000654000000000 ] - [ 0.0005650400000000, 0.0002780100000000, -0.0000123100000000 ] - [ 0.0001361900000000, 0.0001171300000000, -0.0000364800000000 ] - [ 0.0005012500000000, 0.0002586100000000, 0.0000749400000000 ] - [ 0.0001098100000000, 0.0001087200000000, -0.0000480500000000 ] - [ -0.0001334800000000, -0.0001877800000000, 0.0001916600000000 ] - [ -0.0004951500000000, 0.0000677300000000, 0.0000670200000000 ] - [ -0.0018258100000000, 0.0064654900000000, -0.0034020900000000 ] - [ -0.0007459000000000, 0.0000143900000000, 0.0001167800000000 ] - [ -0.0002082200000000, 0.0001316800000000, 0.0002439000000000 ] - [ -0.0004246900000000, -0.0000502700000000, 0.0000897700000000 ] - [ -0.0002076300000000, 0.0001197100000000, 0.0001502800000000 ] - [ -0.0004245900000000, -0.0000105200000000, 0.0000934600000000 ] - [ -0.0007349800000000, 0.0024279100000000, 0.0018839000000000 ] - [ -0.0003678900000000, -0.0005124100000000, -0.0002463600000000 ] - 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[ -0.0508391500000000, 0.0433758200000000, -0.0216033700000000 ] - [ 0.0004834300000000, -0.0000623500000000, 0.0001141600000000 ] - [ -0.0001999900000000, 0.0001476600000000, -0.0004303700000000 ] - [ 0.0003409200000000, 0.0000265700000000, 0.0000948200000000 ] - [ -0.0002070300000000, -0.0001573500000000, -0.0002277800000000 ] - [ 0.0002292900000000, -0.0000744000000000, 0.0000452400000000 ] - [ -0.0000544800000000, -0.0003974400000000, 0.0000127600000000 ] - [ 0.0002533800000000, -0.0000280700000000, 0.0000161400000000 ] - [ 0.0000424500000000, 0.0002296700000000, -0.0000930400000000 ] - [ 0.0003276600000000, -0.0000993700000000, -0.0001969000000000 ] - [ -0.0003755300000000, -0.0005513800000000, -0.0004084000000000 ] - [ -0.0000179600000000, -0.0006188600000000, -0.0002370400000000 ] - [ -0.0004551200000000, 0.0002474600000000, 0.0001454500000000 ] - [ -0.0002246700000000, 0.0002816100000000, 0.0000441400000000 ] - [ -0.0003187100000000, 0.0002592900000000, 0.0000521300000000 ] - [ -0.0002324200000000, 0.0003414200000000, 0.0001818500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0522850400000000, -0.0698744800000000, 0.0244629200000000 ] - [ 0.0001683500000000, -0.0001666600000000, -0.0000174100000000 ] - [ 0.0003286600000000, -0.0000537700000000, -0.0000246900000000 ] - [ 0.0001913400000000, -0.0001260300000000, -0.0000248500000000 ] - [ 0.0003856300000000, 0.0001461900000000, -0.0000050400000000 ] - [ 0.0002258100000000, 0.0001348300000000, -0.0000238300000000 ] - [ 0.0003667500000000, 0.0002414500000000, 0.0000443100000000 ] - [ 0.0002171100000000, 0.0001641000000000, -0.0000154400000000 ] - [ -0.0001408100000000, 0.0001807100000000, 0.0001607600000000 ] - [ -0.0003956800000000, -0.0000014500000000, 0.0001230800000000 ] - [ -0.0067734100000000, 0.0012888400000000, -0.0033937400000000 ] - [ -0.0003429300000000, 0.0000203700000000, 0.0000946100000000 ] - [ -0.0002084800000000, 0.0000620500000000, 0.0001591500000000 ] - [ -0.0003391500000000, 0.0000124700000000, 0.0001224000000000 ] - [ -0.0001964200000000, 0.0000626600000000, 0.0001724600000000 ] - [ -0.0003783000000000, 0.0000131600000000, 0.0001189900000000 ] - 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