# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/435c4f96-f8c7-4c95-be28-730a70b11e15/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 K2AgBi / Cmcm (63) / materials id 27549](https://mdr.nims.go.jp/datasets/5f1a87be-2c91-42a9-a65f-ae562c5a2941)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.300488365000000,    -4.139250545000000,     0.000000000000000 ] # a  - [     5.300488365000000,     4.139250545000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.338706030000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.671694030000000,  0.981490250000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.328305970000000,  0.018509750000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.018509750000000,  0.328305970000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.981490250000000,  0.671694030000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Bi # 7    coordinates: [  0.226945150000000,  0.773054850000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.773054850000000,  0.226945150000000,  0.250000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.094330930580205,    -0.120794814076663,     0.000000000000000 ] # a*  - [     0.094330930580205,     0.120794814076663,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.157760905028120 ] # c*unit_cell:  lattice:  - [    10.600976729999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.278501090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.338706030000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.326592140000000,  0.654898110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.673407860000000,  0.345101890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.673407860000000,  0.654898110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.326592140000000,  0.345101890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.826592140000000,  0.154898110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.173407860000000,  0.845101890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.173407860000000,  0.154898110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.826592140000000,  0.845101890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ag # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.773054850000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.226945150000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.273054850000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.726945150000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 14supercell:  lattice:  - [    21.201953459999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.557002180000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.677412060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.163296070000000,  0.327449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.663296070000000,  0.327449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.163296070000000,  0.827449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.663296070000000,  0.827449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.163296070000000,  0.327449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.663296070000000,  0.327449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.163296070000000,  0.827449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.663296070000000,  0.827449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.336703930000000,  0.172550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.836703930000000,  0.172550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.336703930000000,  0.672550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.836703930000000,  0.672550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.336703930000000,  0.172550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.836703930000000,  0.172550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.336703930000000,  0.672550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.836703930000000,  0.672550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.336703930000000,  0.327449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.836703930000000,  0.327449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.336703930000000,  0.827449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.836703930000000,  0.827449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.336703930000000,  0.327449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 22    coordinates: [  0.836703930000000,  0.327449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 23    coordinates: [  0.336703930000000,  0.827449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 24    coordinates: [  0.836703930000000,  0.827449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 25    coordinates: [  0.163296070000000,  0.172550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.663296070000000,  0.172550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.163296070000000,  0.672550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.663296070000000,  0.672550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.163296070000000,  0.172550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.663296070000000,  0.172550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.163296070000000,  0.672550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.663296070000000,  0.672550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.413296070000000,  0.077449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.913296070000000,  0.077449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 35    coordinates: [  0.413296070000000,  0.577449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 36    coordinates: [  0.913296070000000,  0.577449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 37    coordinates: [  0.413296070000000,  0.077449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.913296070000000,  0.077449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.413296070000000,  0.577449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.913296070000000,  0.577449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.086703930000000,  0.422550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 42    coordinates: [  0.586703930000000,  0.422550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 43    coordinates: [  0.086703930000000,  0.922550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 44    coordinates: [  0.586703930000000,  0.922550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 45    coordinates: [  0.086703930000000,  0.422550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 46    coordinates: [  0.586703930000000,  0.422550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 47    coordinates: [  0.086703930000000,  0.922550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 48    coordinates: [  0.586703930000000,  0.922550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 49    coordinates: [  0.086703930000000,  0.077449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 50    coordinates: [  0.586703930000000,  0.077449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 51    coordinates: [  0.086703930000000,  0.577449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 52    coordinates: [  0.586703930000000,  0.577449055000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 53    coordinates: [  0.086703930000000,  0.077449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 54    coordinates: [  0.586703930000000,  0.077449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 55    coordinates: [  0.086703930000000,  0.577449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 56    coordinates: [  0.586703930000000,  0.577449055000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 57    coordinates: [  0.413296070000000,  0.422550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 58    coordinates: [  0.913296070000000,  0.422550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 59    coordinates: [  0.413296070000000,  0.922550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 60    coordinates: [  0.913296070000000,  0.922550945000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 61    coordinates: [  0.413296070000000,  0.422550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 62    coordinates: [  0.913296070000000,  0.422550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 63    coordinates: [  0.413296070000000,  0.922550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 64    coordinates: [  0.913296070000000,  0.922550945000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: Ag # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Bi # 97    coordinates: [  0.000000000000000,  0.386527425000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 98    coordinates: [  0.500000000000000,  0.386527425000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 99    coordinates: [  0.000000000000000,  0.886527425000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 100    coordinates: [  0.500000000000000,  0.886527425000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 101    coordinates: [  0.000000000000000,  0.386527425000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 102    coordinates: [  0.500000000000000,  0.386527425000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 103    coordinates: [  0.000000000000000,  0.886527425000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 104    coordinates: [  0.500000000000000,  0.886527425000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 105    coordinates: [  0.000000000000000,  0.113472575000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 106    coordinates: [  0.500000000000000,  0.113472575000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 107    coordinates: [  0.000000000000000,  0.613472575000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 105  - 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symbol: Bi # 124    coordinates: [  0.750000000000000,  0.863472575000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 125    coordinates: [  0.250000000000000,  0.363472575000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 126    coordinates: [  0.750000000000000,  0.363472575000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 127    coordinates: [  0.250000000000000,  0.863472575000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 128    coordinates: [  0.750000000000000,  0.863472575000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 105born_effective_charge:- # 1 (K)  - [  1.159614050000000,  0.008854490000000,  0.000000000000000 ]  - [  0.238807580000000,  1.163296580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.055271330000000 ]- # 2 (K)  - [  1.159614050000000,  0.008854490000000,  0.000000000000000 ]  - [  0.238807580000000,  1.163296580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.055271330000000 ]- # 3 (K)  - [  1.159614050000000, -0.008854490000000,  0.000000000000000 ]  - [ -0.238807580000000,  1.163296580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.055271330000000 ]- # 4 (K)  - [  1.159614050000000, -0.008854490000000,  0.000000000000000 ]  - [ -0.238807580000000,  1.163296580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.055271330000000 ]- # 5 (Ag)  - [ -0.769613060000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.599734250000000, -0.765149060000000 ]  - [ -0.000000000000000, -1.719577720000000,  0.339744700000000 ]- # 6 (Ag)  - [ -0.769613060000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.599734250000000,  0.765149060000000 ]  - [  0.000000000000000,  1.719577720000000,  0.339744700000000 ]- # 7 (Bi)  - [ -1.549615030000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.926327400000000,  0.000000000000000 ]  - 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