# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/224345e8-7773-40a6-92be-5f5f6ae1dbdc/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 / P2_1/c (14) / materials id 568986](https://mdr.nims.go.jp/datasets/33f1a737-c86e-4187-9003-d21508545deb) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.803810300000000, 0.000000000000000, 0.083838000000000 ] # a - [ 0.000000000000000, 6.345671620000000, 0.000000000000000 ] # b - [ -1.286166660000000, 0.000000000000000, 12.034014400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.788518000000000, 0.946467930000000, 0.817324180000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.788518000000000, 0.553532070000000, 0.317324180000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.211482000000000, 0.053532070000000, 0.182675820000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.211482000000000, 0.446467930000000, 0.682675820000000 ] mass: 39.098300 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Cl # 9 coordinates: [ 0.672222050000000, 0.749206760000000, 0.566204540000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.908413070000000, 0.445306980000000, 0.818564420000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.908413070000000, 0.054693020000000, 0.318564420000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.502033690000000, 0.143945490000000, 0.673118570000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.127165880000000, 0.793789130000000, 0.949301880000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.327777950000000, 0.250793240000000, 0.433795460000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.497966310000000, 0.643945490000000, 0.826881430000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.502033690000000, 0.356054510000000, 0.173118570000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.497966310000000, 0.856054510000000, 0.326881430000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.127165880000000, 0.706210870000000, 0.449301880000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.091586930000000, 0.945306980000000, 0.681435580000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.672222050000000, 0.750793240000000, 0.066204540000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.872834120000000, 0.206210870000000, 0.050698120000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.327777950000000, 0.249206760000000, 0.933795460000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.872834120000000, 0.293789130000000, 0.550698120000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.091586930000000, 0.554693020000000, 0.181435580000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.113471691650264, 0.000000000000000, 0.012127582850023 ] # a* - [ 0.000000000000000, 0.157587732218643, 0.000000000000000 ] # b* - [ -0.000790529192368, 0.000000000000000, 0.083013300009764 ] # c*unit_cell: lattice: - [ 8.803810300000000, 0.000000000000000, 0.083838000000000 ] # a - [ 0.000000000000000, 6.345671620000000, 0.000000000000000 ] # b - [ -1.286166660000000, 0.000000000000000, 12.034014400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.788518000000000, 0.946467930000000, 0.817324180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.788518000000000, 0.553532070000000, 0.317324180000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.211482000000000, 0.053532070000000, 0.182675820000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.211482000000000, 0.446467930000000, 0.682675820000000 ] mass: 39.098300 reduced_to: 4 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.672222050000000, 0.749206760000000, 0.566204540000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.908413070000000, 0.445306980000000, 0.818564420000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.908413070000000, 0.054693020000000, 0.318564420000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.502033690000000, 0.143945490000000, 0.673118570000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.127165880000000, 0.793789130000000, 0.949301880000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.327777950000000, 0.250793240000000, 0.433795460000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.497966310000000, 0.643945490000000, 0.826881430000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.502033690000000, 0.356054510000000, 0.173118570000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.497966310000000, 0.856054510000000, 0.326881430000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.127165880000000, 0.706210870000000, 0.449301880000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.091586930000000, 0.945306980000000, 0.681435580000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.672222050000000, 0.750793240000000, 0.066204540000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.872834120000000, 0.206210870000000, 0.050698120000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.327777950000000, 0.249206760000000, 0.933795460000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.872834120000000, 0.293789130000000, 0.550698120000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.091586930000000, 0.554693020000000, 0.181435580000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 17.607620600000001, 0.000000000000000, 0.167676000000000 ] # a - [ 0.000000000000000, 12.691343240000000, 0.000000000000000 ] # b - [ -1.286166660000000, 0.000000000000000, 12.034014400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.394259000000000, 0.473233965000000, 0.817324180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.894259000000000, 0.473233965000000, 0.817324180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.394259000000000, 0.973233965000000, 0.817324180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.894259000000000, 0.973233965000000, 0.817324180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.394259000000000, 0.276766035000000, 0.317324180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.894259000000000, 0.276766035000000, 0.317324180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.394259000000000, 0.776766035000000, 0.317324180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.894259000000000, 0.776766035000000, 0.317324180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.105741000000000, 0.026766035000000, 0.182675820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.605741000000000, 0.026766035000000, 0.182675820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.105741000000000, 0.526766035000000, 0.182675820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.605741000000000, 0.526766035000000, 0.182675820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.105741000000000, 0.223233965000000, 0.682675820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.605741000000000, 0.223233965000000, 0.682675820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.105741000000000, 0.723233965000000, 0.682675820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.605741000000000, 0.723233965000000, 0.682675820000000 ] mass: 39.098300 reduced_to: 13 - symbol: Au # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.336111025000000, 0.374603380000000, 0.566204540000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.836111025000000, 0.374603380000000, 0.566204540000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.336111025000000, 0.874603380000000, 0.566204540000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.836111025000000, 0.874603380000000, 0.566204540000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.454206535000000, 0.222653490000000, 0.818564420000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.954206535000000, 0.222653490000000, 0.818564420000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.454206535000000, 0.722653490000000, 0.818564420000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.954206535000000, 0.722653490000000, 0.818564420000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.454206535000000, 0.027346510000000, 0.318564420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.954206535000000, 0.027346510000000, 0.318564420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.454206535000000, 0.527346510000000, 0.318564420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.954206535000000, 0.527346510000000, 0.318564420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.251016845000000, 0.071972745000000, 0.673118570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.751016845000000, 0.071972745000000, 0.673118570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.251016845000000, 0.571972745000000, 0.673118570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.751016845000000, 0.571972745000000, 0.673118570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.063582940000000, 0.396894565000000, 0.949301880000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.563582940000000, 0.396894565000000, 0.949301880000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.063582940000000, 0.896894565000000, 0.949301880000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.563582940000000, 0.896894565000000, 0.949301880000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.163888975000000, 0.125396620000000, 0.433795460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.663888975000000, 0.125396620000000, 0.433795460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.163888975000000, 0.625396620000000, 0.433795460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.663888975000000, 0.625396620000000, 0.433795460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.248983155000000, 0.321972745000000, 0.826881430000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.748983155000000, 0.321972745000000, 0.826881430000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.248983155000000, 0.821972745000000, 0.826881430000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.748983155000000, 0.821972745000000, 0.826881430000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.251016845000000, 0.178027255000000, 0.173118570000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.751016845000000, 0.178027255000000, 0.173118570000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.251016845000000, 0.678027255000000, 0.173118570000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.751016845000000, 0.678027255000000, 0.173118570000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.248983155000000, 0.428027255000000, 0.326881430000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.748983155000000, 0.428027255000000, 0.326881430000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.248983155000000, 0.928027255000000, 0.326881430000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.748983155000000, 0.928027255000000, 0.326881430000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.063582940000000, 0.353105435000000, 0.449301880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.563582940000000, 0.353105435000000, 0.449301880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.063582940000000, 0.853105435000000, 0.449301880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.563582940000000, 0.853105435000000, 0.449301880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.045793465000000, 0.472653490000000, 0.681435580000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.545793465000000, 0.472653490000000, 0.681435580000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.045793465000000, 0.972653490000000, 0.681435580000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.545793465000000, 0.972653490000000, 0.681435580000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.336111025000000, 0.375396620000000, 0.066204540000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.836111025000000, 0.375396620000000, 0.066204540000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.336111025000000, 0.875396620000000, 0.066204540000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.836111025000000, 0.875396620000000, 0.066204540000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.436417060000000, 0.103105435000000, 0.050698120000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.936417060000000, 0.103105435000000, 0.050698120000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.436417060000000, 0.603105435000000, 0.050698120000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.936417060000000, 0.603105435000000, 0.050698120000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.163888975000000, 0.124603380000000, 0.933795460000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.663888975000000, 0.124603380000000, 0.933795460000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.163888975000000, 0.624603380000000, 0.933795460000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.663888975000000, 0.624603380000000, 0.933795460000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.436417060000000, 0.146894565000000, 0.550698120000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.936417060000000, 0.146894565000000, 0.550698120000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.436417060000000, 0.646894565000000, 0.550698120000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.936417060000000, 0.646894565000000, 0.550698120000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.045793465000000, 0.277346510000000, 0.181435580000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.545793465000000, 0.277346510000000, 0.181435580000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.045793465000000, 0.777346510000000, 0.181435580000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.545793465000000, 0.777346510000000, 0.181435580000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.203907140000000, 0.127038460000000, 0.066202620000000 ] - [ 0.097492520000000, 1.241273080000000, -0.041995090000000 ] - [ 0.019495250000000, -0.100682100000000, 1.332376360000000 ]- # 2 (K) - [ 1.203907140000000, -0.127038460000000, 0.066202620000000 ] - [ -0.097492520000000, 1.241273080000000, 0.041995090000000 ] - [ 0.019495250000000, 0.100682100000000, 1.332376360000000 ]- # 3 (K) - [ 1.203907140000000, 0.127038460000000, 0.066202620000000 ] - [ 0.097492520000000, 1.241273080000000, -0.041995090000000 ] - [ 0.019495250000000, -0.100682100000000, 1.332376360000000 ]- # 4 (K) - [ 1.203907140000000, -0.127038460000000, 0.066202620000000 ] - [ -0.097492520000000, 1.241273080000000, 0.041995090000000 ] - [ 0.019495250000000, 0.100682100000000, 1.332376360000000 ]- # 5 (Au) - [ 1.123008680000000, -0.515890700000000, -0.081350590000000 ] - [ -0.774203140000000, 1.272634110000000, 0.063462670000000 ] - [ 0.054986140000000, 0.228609230000000, 1.425542510000000 ]- # 6 (Au) - [ 1.123008680000000, 0.515890700000000, -0.081350590000000 ] - [ 0.774203140000000, 1.272634110000000, -0.063462670000000 ] - [ 0.054986140000000, -0.228609230000000, 1.425542510000000 ]- # 7 (Au) - [ 1.104243740000000, 0.680431560000000, 0.418130030000000 ] - [ 0.746657990000000, 1.035393760000000, 0.072533580000000 ] - [ 0.310129020000000, -0.116365650000000, 1.637263840000000 ]- # 8 (Au) - [ 1.104243740000000, -0.680431560000000, 0.418130030000000 ] - [ -0.746657990000000, 1.035393760000000, -0.072533580000000 ] - [ 0.310129020000000, 0.116365650000000, 1.637263840000000 ]- # 9 (Cl) - 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[ -0.980121290000000, 0.388112970000000, -0.245116950000000 ] - [ 0.466452970000000, -0.732825460000000, 0.414560100000000 ] - [ -0.163615990000000, 0.266776880000000, -0.399927710000000 ]- # 15 (Cl) - [ -0.365371620000000, -0.024500370000000, 0.045955450000000 ] - [ -0.021882750000000, -0.338619590000000, 0.280790660000000 ] - [ -0.020717740000000, 0.245776780000000, -1.099048220000000 ]- # 16 (Cl) - [ -0.365371620000000, -0.024500370000000, 0.045955450000000 ] - [ -0.021882750000000, -0.338619590000000, 0.280790660000000 ] - [ -0.020717740000000, 0.245776780000000, -1.099048220000000 ]- # 17 (Cl) - [ -0.365371620000000, 0.024500370000000, 0.045955450000000 ] - [ 0.021882750000000, -0.338619590000000, -0.280790660000000 ] - [ -0.020717740000000, -0.245776780000000, -1.099048220000000 ]- # 18 (Cl) - [ -0.600205940000000, 0.324093210000000, 0.130407470000000 ] - [ 0.310407520000000, -1.032879820000000, -0.304014170000000 ] - [ 0.179826470000000, -0.326766290000000, -0.391978310000000 ]- # 19 (Cl) - 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