# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c312d88-a5fe-4e6d-9c23-c03be98280af/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 KNiCl3 / P6_3cm (185) / materials id 27366](https://mdr.nims.go.jp/datasets/222a2ef5-10c9-4a71-a69e-bd55bc509dc3) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.533772720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.766886360000000, 9.988540190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.601022530000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.333340840000000, 0.503960520000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.170619690000000, 0.666659160000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.496039480000000, 0.829380310000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.503960520000000, 0.170619690000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.666659160000000, 0.496039480000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.829380310000000, 0.333340840000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.170619690000000, 0.503960520000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.503960520000000, 0.333340840000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.666659160000000, 0.170619690000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.333340840000000, 0.829380310000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.496039480000000, 0.666659160000000, 0.161054980000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.829380310000000, 0.496039480000000, 0.661054980000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.837284460000000, 0.662566610000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.837284460000000, 0.837284460000000, 0.162566610000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.162715540000000, 0.000000000000000, 0.162566610000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.837284460000000, 0.000000000000000, 0.662566610000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.162715540000000, 0.162715540000000, 0.662566610000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.162715540000000, 0.162566610000000 ] mass: 35.453000 - symbol: K # 19 coordinates: [ 0.666700300000000, 0.666700300000000, 0.661562180000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.666700300000000, 0.000000000000000, 0.161562180000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.666700300000000, 0.161562180000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.333299700000000, 0.661562180000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.333299700000000, 0.000000000000000, 0.661562180000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.333299700000000, 0.333299700000000, 0.161562180000000 ] mass: 39.098300 - symbol: Ni # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912543340000000 ] mass: 58.693400 - symbol: Ni # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412543340000000 ] mass: 58.693400 - symbol: Ni # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911070240000000 ] mass: 58.693400 - symbol: Ni # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411070240000000 ] mass: 58.693400 - symbol: Ni # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411070240000000 ] mass: 58.693400 - symbol: Ni # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911070240000000 ] mass: 58.693400 reciprocal_lattice: # without 2pi - [ 0.086701899220362, 0.050057364788958, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100114729577916, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178538828337832 ] # c*unit_cell: lattice: - [ 11.533772720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.766886360000000, 9.988540190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.601022530000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.333340840000000, 0.503960520000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.170619690000000, 0.666659160000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.496039480000000, 0.829380310000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.503960520000000, 0.170619690000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.666659160000000, 0.496039480000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.829380310000000, 0.333340840000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.170619690000000, 0.503960520000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.503960520000000, 0.333340840000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.666659160000000, 0.170619690000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.333340840000000, 0.829380310000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.496039480000000, 0.666659160000000, 0.161054980000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.829380310000000, 0.496039480000000, 0.661054980000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.837284460000000, 0.662566610000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.837284460000000, 0.837284460000000, 0.162566610000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.162715540000000, 0.000000000000000, 0.162566610000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.837284460000000, 0.000000000000000, 0.662566610000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.162715540000000, 0.162715540000000, 0.662566610000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.162715540000000, 0.162566610000000 ] mass: 35.453000 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.666700300000000, 0.666700300000000, 0.661562180000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.666700300000000, 0.000000000000000, 0.161562180000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.666700300000000, 0.161562180000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.333299700000000, 0.661562180000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.333299700000000, 0.000000000000000, 0.661562180000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.333299700000000, 0.333299700000000, 0.161562180000000 ] mass: 39.098300 reduced_to: 24 - symbol: Ni # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912543340000000 ] mass: 58.693400 reduced_to: 25 - symbol: Ni # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412543340000000 ] mass: 58.693400 reduced_to: 26 - symbol: Ni # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911070240000000 ] mass: 58.693400 reduced_to: 27 - symbol: Ni # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411070240000000 ] mass: 58.693400 reduced_to: 28 - symbol: Ni # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411070240000000 ] mass: 58.693400 reduced_to: 29 - symbol: Ni # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911070240000000 ] mass: 58.693400 reduced_to: 30supercell: lattice: - [ 11.533772720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.766886360000000, 9.988540190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.202045060000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.333340840000000, 0.503960520000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333340840000000, 0.503960520000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.170619690000000, 0.666659160000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.170619690000000, 0.666659160000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.496039480000000, 0.829380310000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.496039480000000, 0.829380310000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.503960520000000, 0.170619690000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.503960520000000, 0.170619690000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.666659160000000, 0.496039480000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.666659160000000, 0.496039480000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.829380310000000, 0.333340840000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.829380310000000, 0.333340840000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.170619690000000, 0.503960520000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.170619690000000, 0.503960520000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.503960520000000, 0.333340840000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.503960520000000, 0.333340840000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.666659160000000, 0.170619690000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.666659160000000, 0.170619690000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.333340840000000, 0.829380310000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.333340840000000, 0.829380310000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.496039480000000, 0.666659160000000, 0.080527490000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.496039480000000, 0.666659160000000, 0.580527490000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.829380310000000, 0.496039480000000, 0.330527490000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.829380310000000, 0.496039480000000, 0.830527490000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.837284460000000, 0.331283305000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.837284460000000, 0.831283305000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.837284460000000, 0.837284460000000, 0.081283305000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.837284460000000, 0.837284460000000, 0.581283305000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.162715540000000, 0.000000000000000, 0.081283305000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.162715540000000, 0.000000000000000, 0.581283305000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.837284460000000, 0.000000000000000, 0.331283305000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.837284460000000, 0.000000000000000, 0.831283305000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.162715540000000, 0.162715540000000, 0.331283305000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.162715540000000, 0.162715540000000, 0.831283305000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.162715540000000, 0.081283305000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.162715540000000, 0.581283305000000 ] mass: 35.453000 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.666700300000000, 0.666700300000000, 0.330781090000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.666700300000000, 0.666700300000000, 0.830781090000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.666700300000000, 0.000000000000000, 0.080781090000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.666700300000000, 0.000000000000000, 0.580781090000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.666700300000000, 0.080781090000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.000000000000000, 0.666700300000000, 0.580781090000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.333299700000000, 0.330781090000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.000000000000000, 0.333299700000000, 0.830781090000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.333299700000000, 0.000000000000000, 0.330781090000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.333299700000000, 0.000000000000000, 0.830781090000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.333299700000000, 0.333299700000000, 0.080781090000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.333299700000000, 0.333299700000000, 0.580781090000000 ] mass: 39.098300 reduced_to: 47 - symbol: Ni # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.456271670000000 ] mass: 58.693400 reduced_to: 49 - symbol: Ni # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.956271670000000 ] mass: 58.693400 reduced_to: 49 - symbol: Ni # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206271670000000 ] mass: 58.693400 reduced_to: 51 - symbol: Ni # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706271670000000 ] mass: 58.693400 reduced_to: 51 - symbol: Ni # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.455535120000000 ] mass: 58.693400 reduced_to: 53 - symbol: Ni # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955535120000000 ] mass: 58.693400 reduced_to: 53 - symbol: Ni # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205535120000000 ] mass: 58.693400 reduced_to: 55 - symbol: Ni # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705535120000000 ] mass: 58.693400 reduced_to: 55 - symbol: Ni # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.205535120000000 ] mass: 58.693400 reduced_to: 57 - symbol: Ni # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705535120000000 ] mass: 58.693400 reduced_to: 57 - symbol: Ni # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.455535120000000 ] mass: 58.693400 reduced_to: 59 - symbol: Ni # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955535120000000 ] mass: 58.693400 reduced_to: 59born_effective_charge:- # 1 (Cl) - [ -2.054603050000000, -1.619799130000000, -0.111092270000000 ] - [ -1.621395900000000, -0.182454000000000, 0.188987430000000 ] - [ 0.003664700000000, -0.005672480000000, -0.324192150000000 ]- # 2 (Cl) - [ 0.752987354800833, 0.000432826125484, 0.219214050589012 ] - [ -0.001163948093268, -2.990044404800833, 0.001715012858826 ] - [ -0.006744861776064, -0.000337483301381, -0.324192150000000 ]- # 3 (Cl) - [ -2.053969879800833, 1.621761465207191, -0.108121780589012 ] - [ 1.620164686766831, -0.183087170199167, -0.190702442858826 ] - [ 0.003080161776064, 0.006009963301381, -0.324192150000000 ]- # 4 (Cl) - [ -2.053969879800833, 1.621761465207191, 0.108121780589012 ] - [ 1.620164686766831, -0.183087170199167, 0.190702442858826 ] - [ -0.003080161776064, -0.006009963301381, -0.324192150000000 ]- # 5 (Cl) - [ -2.054603050000000, -1.619799130000001, 0.111092270000000 ] - [ -1.621395900000000, -0.182454000000000, -0.188987430000000 ] - [ -0.003664700000000, 0.005672480000000, -0.324192150000000 ]- # 6 (Cl) - [ 0.752987354800833, 0.000432826125484, -0.219214050589012 ] - [ -0.001163948093268, -2.990044404800833, -0.001715012858826 ] - [ 0.006744861776064, 0.000337483301381, -0.324192150000000 ]- # 7 (Cl) - [ -2.054603050000000, 1.619799130000001, 0.111092270000000 ] - [ 1.621395900000000, -0.182454000000000, 0.188987430000000 ] - [ -0.003664700000000, -0.005672480000000, -0.324192150000000 ]- # 8 (Cl) - [ 0.752987354800833, -0.000432826125484, 0.219214050589012 ] - [ 0.001163948093268, -2.990044404800833, -0.001715012858826 ] - [ -0.006744861776064, 0.000337483301381, -0.324192150000000 ]- # 9 (Cl) - [ -2.053969879800833, -1.621761465207191, -0.108121780589012 ] - [ -1.620164686766831, -0.183087170199167, 0.190702442858826 ] - [ 0.003080161776064, -0.006009963301381, -0.324192150000000 ]- # 10 (Cl) - [ -2.053969879800833, -1.621761465207191, 0.108121780589012 ] - [ -1.620164686766831, -0.183087170199167, -0.190702442858826 ] - [ -0.003080161776064, 0.006009963301381, -0.324192150000000 ]- # 11 (Cl) - [ 0.752987354800833, -0.000432826125484, -0.219214050589012 ] - [ 0.001163948093268, -2.990044404800833, 0.001715012858826 ] - [ 0.006744861776064, -0.000337483301381, -0.324192150000000 ]- # 12 (Cl) - [ -2.054603050000000, 1.619799130000001, -0.111092270000000 ] - [ 1.621395900000000, -0.182454000000000, -0.188987430000000 ] - [ 0.003664700000000, 0.005672480000000, -0.324192150000000 ]- # 13 (Cl) - [ -2.052352110000000, -1.621218180000000, -0.131176470000000 ] - [ -1.621218180000000, -0.180330600000000, 0.227204310000000 ] - [ -0.003041970000000, 0.005268850000000, -0.323355850000000 ]- # 14 (Cl) - [ -2.052352106457173, 1.621218186266773, 0.131176469565482 ] - [ 1.621218177824132, -0.180330603542827, 0.227204310250869 ] - [ 0.003041972942789, 0.005268848300980, -0.323355850000000 ]- # 15 (Cl) - [ 0.755680151457173, 0.000000000065208, -0.262352939565482 ] - [ -0.000000004156112, -2.988362861457173, -0.000000000250869 ] - [ -0.006083942942789, 0.000000001699020, -0.323355850000000 ]- # 16 (Cl) - [ 0.755680151457173, 0.000000000065208, 0.262352939565482 ] - [ -0.000000004156112, -2.988362861457173, 0.000000000250869 ] - [ 0.006083942942789, -0.000000001699020, -0.323355850000000 ]- # 17 (Cl) - [ -2.052352106457173, 1.621218186266773, -0.131176469565482 ] - [ 1.621218177824132, -0.180330603542827, -0.227204310250869 ] - [ -0.003041972942789, -0.005268848300980, -0.323355850000000 ]- # 18 (Cl) - [ -2.052352110000000, -1.621218180000001, 0.131176470000000 ] - [ -1.621218180000001, -0.180330600000000, -0.227204310000000 ] - [ 0.003041970000000, -0.005268850000000, -0.323355850000000 ]- # 19 (K) - [ 1.576066130000000, -0.000122560000000, -0.000953800000000 ] - [ -0.000122560000000, 1.575924610000000, -0.001652040000000 ] - [ -0.001430010000000, -0.002476860000000, 1.038760260000000 ]- # 20 (K) - [ 1.575853849926512, 0.000000000042588, -0.001907608609931 ] - [ 0.000000000042269, 1.576136890073488, -0.000000004970946 ] - [ -0.002860028678825, -0.000000005010722, 1.038760260000000 ]- # 21 (K) - [ 1.576066130073488, 0.000122559957891, 0.000953808609931 ] - [ 0.000122559957253, 1.575924609926513, -0.001652035029054 ] - [ 0.001430018678825, -0.002476854989278, 1.038760260000000 ]- # 22 (K) - [ 1.576066130073488, 0.000122559957891, -0.000953808609931 ] - [ 0.000122559957253, 1.575924609926513, 0.001652035029054 ] - [ -0.001430018678825, 0.002476854989278, 1.038760260000000 ]- # 23 (K) - [ 1.575853849926512, 0.000000000042588, 0.001907608609931 ] - [ 0.000000000042269, 1.576136890073488, 0.000000004970946 ] - [ 0.002860028678825, 0.000000005010722, 1.038760260000000 ]- # 24 (K) - [ 1.576066130000001, -0.000122560000000, 0.000953800000000 ] - [ -0.000122560000000, 1.575924610000000, 0.001652040000000 ] - [ 0.001430010000000, 0.002476860000000, 1.038760260000000 ]- # 25 (Ni) - [ 1.785606840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.785606840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.068182180000000 ]- # 26 (Ni) - [ 1.785606840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.785606840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.068182180000000 ]- # 27 (Ni) - 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