# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/842fb7f5-1ef8-4743-b7dd-56fb7a230e06/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 KGaH4 / Pnma (62) / materials id 696983](https://mdr.nims.go.jp/datasets/a1e5ed88-1a08-4603-b700-713243f927d7) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.772043730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.382458560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.045166030000000 ] # c points: - symbol: K # 1 coordinates: [ 0.175374090000000, 0.250000000000000, 0.832068750000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.675374090000000, 0.250000000000000, 0.667931250000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.824625910000000, 0.750000000000000, 0.167931250000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.324625910000000, 0.750000000000000, 0.332068750000000 ] mass: 39.098300 - symbol: Ga # 5 coordinates: [ 0.571640010000000, 0.250000000000000, 0.189505290000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.071640010000000, 0.250000000000000, 0.310494710000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.428359990000000, 0.750000000000000, 0.810494710000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.928359990000000, 0.750000000000000, 0.689505290000000 ] mass: 69.723000 - symbol: H # 9 coordinates: [ 0.411118240000000, 0.250000000000000, 0.086958150000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.911118240000000, 0.250000000000000, 0.413041850000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.588881760000000, 0.750000000000000, 0.913041850000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.088881760000000, 0.750000000000000, 0.586958150000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.711881040000000, 0.250000000000000, 0.046813400000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.211881040000000, 0.250000000000000, 0.453186600000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.288118960000000, 0.750000000000000, 0.953186600000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.788118960000000, 0.750000000000000, 0.546813400000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.413216660000000, 0.988204660000000, 0.676421630000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.913216660000000, 0.511795340000000, 0.823578370000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.586783340000000, 0.488204660000000, 0.323578370000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.086783340000000, 0.011795340000000, 0.176421630000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.586783340000000, 0.011795340000000, 0.323578370000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.086783340000000, 0.488204660000000, 0.176421630000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.413216660000000, 0.511795340000000, 0.676421630000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.913216660000000, 0.988204660000000, 0.823578370000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.113998519704142, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185788703963566, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141941296449475 ] # c*unit_cell: lattice: - [ 8.772043730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.382458560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.045166030000000 ] # c points: - symbol: K # 1 coordinates: [ 0.175374090000000, 0.250000000000000, 0.832068750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.675374090000000, 0.250000000000000, 0.667931250000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.824625910000000, 0.750000000000000, 0.167931250000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.324625910000000, 0.750000000000000, 0.332068750000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.571640010000000, 0.250000000000000, 0.189505290000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.071640010000000, 0.250000000000000, 0.310494710000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.428359990000000, 0.750000000000000, 0.810494710000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.928359990000000, 0.750000000000000, 0.689505290000000 ] mass: 69.723000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.411118240000000, 0.250000000000000, 0.086958150000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.911118240000000, 0.250000000000000, 0.413041850000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.588881760000000, 0.750000000000000, 0.913041850000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.088881760000000, 0.750000000000000, 0.586958150000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.711881040000000, 0.250000000000000, 0.046813400000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.211881040000000, 0.250000000000000, 0.453186600000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.288118960000000, 0.750000000000000, 0.953186600000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.788118960000000, 0.750000000000000, 0.546813400000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.413216660000000, 0.988204660000000, 0.676421630000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.913216660000000, 0.511795340000000, 0.823578370000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.586783340000000, 0.488204660000000, 0.323578370000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.086783340000000, 0.011795340000000, 0.176421630000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.586783340000000, 0.011795340000000, 0.323578370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.086783340000000, 0.488204660000000, 0.176421630000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.413216660000000, 0.511795340000000, 0.676421630000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.913216660000000, 0.988204660000000, 0.823578370000000 ] mass: 1.007940 reduced_to: 24supercell: lattice: - [ 8.772043730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.764917120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.090332060000000 ] # c points: - symbol: K # 1 coordinates: [ 0.175374090000000, 0.125000000000000, 0.416034375000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.175374090000000, 0.625000000000000, 0.416034375000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.175374090000000, 0.125000000000000, 0.916034375000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.175374090000000, 0.625000000000000, 0.916034375000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.675374090000000, 0.125000000000000, 0.333965625000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.675374090000000, 0.625000000000000, 0.333965625000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.675374090000000, 0.125000000000000, 0.833965625000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.675374090000000, 0.625000000000000, 0.833965625000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.824625910000000, 0.375000000000000, 0.083965625000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.824625910000000, 0.875000000000000, 0.083965625000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.824625910000000, 0.375000000000000, 0.583965625000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.824625910000000, 0.875000000000000, 0.583965625000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.324625910000000, 0.375000000000000, 0.166034375000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.324625910000000, 0.875000000000000, 0.166034375000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.324625910000000, 0.375000000000000, 0.666034375000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.324625910000000, 0.875000000000000, 0.666034375000000 ] mass: 39.098300 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.571640010000000, 0.125000000000000, 0.094752645000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.571640010000000, 0.625000000000000, 0.094752645000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.571640010000000, 0.125000000000000, 0.594752645000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.571640010000000, 0.625000000000000, 0.594752645000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.071640010000000, 0.125000000000000, 0.155247355000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.071640010000000, 0.625000000000000, 0.155247355000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.071640010000000, 0.125000000000000, 0.655247355000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.071640010000000, 0.625000000000000, 0.655247355000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.428359990000000, 0.375000000000000, 0.405247355000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.428359990000000, 0.875000000000000, 0.405247355000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.428359990000000, 0.375000000000000, 0.905247355000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.428359990000000, 0.875000000000000, 0.905247355000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.928359990000000, 0.375000000000000, 0.344752645000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.928359990000000, 0.875000000000000, 0.344752645000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.928359990000000, 0.375000000000000, 0.844752645000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.928359990000000, 0.875000000000000, 0.844752645000000 ] mass: 69.723000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.411118240000000, 0.125000000000000, 0.043479075000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.411118240000000, 0.625000000000000, 0.043479075000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.411118240000000, 0.125000000000000, 0.543479075000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.411118240000000, 0.625000000000000, 0.543479075000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.911118240000000, 0.125000000000000, 0.206520925000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.911118240000000, 0.625000000000000, 0.206520925000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.911118240000000, 0.125000000000000, 0.706520925000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.911118240000000, 0.625000000000000, 0.706520925000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.588881760000000, 0.375000000000000, 0.456520925000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.588881760000000, 0.875000000000000, 0.456520925000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.588881760000000, 0.375000000000000, 0.956520925000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.588881760000000, 0.875000000000000, 0.956520925000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.088881760000000, 0.375000000000000, 0.293479075000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.088881760000000, 0.875000000000000, 0.293479075000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.088881760000000, 0.375000000000000, 0.793479075000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.088881760000000, 0.875000000000000, 0.793479075000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.711881040000000, 0.125000000000000, 0.023406700000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.711881040000000, 0.625000000000000, 0.023406700000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.711881040000000, 0.125000000000000, 0.523406700000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.711881040000000, 0.625000000000000, 0.523406700000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.211881040000000, 0.125000000000000, 0.226593300000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.211881040000000, 0.625000000000000, 0.226593300000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.211881040000000, 0.125000000000000, 0.726593300000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.211881040000000, 0.625000000000000, 0.726593300000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.288118960000000, 0.375000000000000, 0.476593300000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.288118960000000, 0.875000000000000, 0.476593300000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.288118960000000, 0.375000000000000, 0.976593300000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.288118960000000, 0.875000000000000, 0.976593300000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.788118960000000, 0.375000000000000, 0.273406700000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.788118960000000, 0.875000000000000, 0.273406700000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.788118960000000, 0.375000000000000, 0.773406700000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.788118960000000, 0.875000000000000, 0.773406700000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.413216660000000, 0.494102330000000, 0.338210815000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.413216660000000, 0.994102330000000, 0.338210815000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.413216660000000, 0.494102330000000, 0.838210815000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.413216660000000, 0.994102330000000, 0.838210815000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.913216660000000, 0.255897670000000, 0.411789185000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.913216660000000, 0.755897670000000, 0.411789185000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.913216660000000, 0.255897670000000, 0.911789185000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.913216660000000, 0.755897670000000, 0.911789185000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.586783340000000, 0.244102330000000, 0.161789185000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.586783340000000, 0.744102330000000, 0.161789185000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.586783340000000, 0.244102330000000, 0.661789185000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.586783340000000, 0.744102330000000, 0.661789185000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.086783340000000, 0.005897670000000, 0.088210815000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.086783340000000, 0.505897670000000, 0.088210815000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.086783340000000, 0.005897670000000, 0.588210815000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.086783340000000, 0.505897670000000, 0.588210815000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.586783340000000, 0.005897670000000, 0.161789185000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.586783340000000, 0.505897670000000, 0.161789185000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.586783340000000, 0.005897670000000, 0.661789185000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.586783340000000, 0.505897670000000, 0.661789185000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.086783340000000, 0.244102330000000, 0.088210815000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.086783340000000, 0.744102330000000, 0.088210815000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.086783340000000, 0.244102330000000, 0.588210815000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.086783340000000, 0.744102330000000, 0.588210815000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.413216660000000, 0.255897670000000, 0.338210815000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.413216660000000, 0.755897670000000, 0.338210815000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.413216660000000, 0.255897670000000, 0.838210815000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.413216660000000, 0.755897670000000, 0.838210815000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.913216660000000, 0.494102330000000, 0.411789185000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.913216660000000, 0.994102330000000, 0.411789185000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.913216660000000, 0.494102330000000, 0.911789185000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.913216660000000, 0.994102330000000, 0.911789185000000 ] mass: 1.007940 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.140502990000000, 0.000000000000000, 0.118588570000000 ] - [ 0.000000000000000, 1.158583810000000, 0.000000000000000 ] - [ 0.105342270000000, 0.000000000000000, 1.144466510000000 ]- # 2 (K) - [ 1.140502990000000, 0.000000000000000, -0.118588570000000 ] - [ 0.000000000000000, 1.158583810000000, 0.000000000000000 ] - [ -0.105342270000000, 0.000000000000000, 1.144466510000000 ]- # 3 (K) - [ 1.140502990000000, 0.000000000000000, 0.118588570000000 ] - [ 0.000000000000000, 1.158583810000000, 0.000000000000000 ] - [ 0.105342270000000, 0.000000000000000, 1.144466510000000 ]- # 4 (K) - [ 1.140502990000000, 0.000000000000000, -0.118588570000000 ] - [ 0.000000000000000, 1.158583810000000, 0.000000000000000 ] - [ -0.105342270000000, 0.000000000000000, 1.144466510000000 ]- # 5 (Ga) - [ 1.159680600000000, 0.000000000000000, 0.113173390000000 ] - [ 0.000000000000000, 1.191506190000000, 0.000000000000000 ] - [ 0.031123420000000, 0.000000000000000, 1.144988100000000 ]- # 6 (Ga) - [ 1.159680600000000, 0.000000000000000, -0.113173390000000 ] - [ 0.000000000000000, 1.191506190000000, 0.000000000000000 ] - [ -0.031123420000000, 0.000000000000000, 1.144988100000000 ]- # 7 (Ga) - [ 1.159680600000000, 0.000000000000000, 0.113173390000000 ] - [ 0.000000000000000, 1.191506190000000, 0.000000000000000 ] - [ 0.031123420000000, 0.000000000000000, 1.144988100000000 ]- # 8 (Ga) - [ 1.159680600000000, 0.000000000000000, -0.113173390000000 ] - [ 0.000000000000000, 1.191506190000000, 0.000000000000000 ] - [ -0.031123420000000, 0.000000000000000, 1.144988100000000 ]- # 9 (H) - 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