# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b0693d1-7dc1-42f2-9140-a80c1c0c7040/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 K3Zn2F7 / I4/mmm (139) / materials id 3125](https://mdr.nims.go.jp/datasets/832e9e34-901a-48e5-961c-9c25db3b4b76)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.037439770000000,     2.037439770000000,    10.605178159999999 ] # a  - [     2.037439770000000,    -2.037439770000000,    10.605178159999999 ] # b  - [     2.037439770000000,     2.037439770000000,   -10.605178159999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.905221060000000,  0.405221060000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.405221060000000,  0.905221060000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.094778940000000,  0.594778940000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.594778940000000,  0.094778940000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.191266270000000,  0.191266270000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.808733730000000,  0.808733730000000,  0.000000000000000 ]    mass: 18.998403  - symbol: K  # 8    coordinates: [  0.315711310000000,  0.315711310000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.684288690000000,  0.684288690000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Zn # 11    coordinates: [  0.096375360000000,  0.096375360000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.903624640000000,  0.903624640000000,  0.000000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.245406027388972,     0.047146779851928 ] # a*  - [     0.245406027388972,     0.000000000000000,     0.047146779851928 ] # b*  - [     0.245406027388972,     0.245406027388972,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.074879540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.074879540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.210356319999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.191266270000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.308733730000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.691266270000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.808733730000000 ]    mass: 18.998403    reduced_to: 7  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.315711310000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.184288690000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.815711310000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.684288690000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.096375360000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.403624640000000 ]    mass: 65.380000    reduced_to: 22  - symbol: Zn # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.596375360000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.903624640000000 ]    mass: 65.380000    reduced_to: 22supercell:  lattice:  - [     8.149759080000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.149759080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.210356319999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.405221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.094778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.191266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.191266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.191266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.191266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.308733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.308733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.308733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.308733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.905221060000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.594778940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.691266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.691266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.691266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.691266270000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.808733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.808733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.808733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.808733730000000 ]    mass: 18.998403    reduced_to: 25  - symbol: K  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.315711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.315711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.315711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.315711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.184288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.184288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.184288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.184288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.815711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.815711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.815711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.815711310000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.684288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.684288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.684288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.684288690000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: Zn # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.096375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.096375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.096375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.096375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.403624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.403624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 87    coordinates: [  0.250000000000000,  0.750000000000000,  0.403624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.403624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.596375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.596375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.596375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.596375360000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.903624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.903624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.903624640000000 ]    mass: 65.380000    reduced_to: 85  - symbol: Zn # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.903624640000000 ]    mass: 65.380000    reduced_to: 85born_effective_charge:- # 1 (F)  - [ -0.899181690000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.899181690000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.588107610000000 ]- # 2 (F)  - [ -1.695417500000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.917579830000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.846484560000000 ]- # 3 (F)  - [ -0.917579830000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.695417500000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.846484560000000 ]- # 4 (F)  - [ -1.695417500000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.917579830000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.846484560000000 ]- # 5 (F)  - [ -0.917579830000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.695417500000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.846484560000000 ]- # 6 (F)  - [ -0.978890440000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.978890440000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.440436520000000 ]- # 7 (F)  - [ -0.978890440000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.978890440000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.440436520000000 ]- # 8 (K)  - [  1.156000930000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.156000930000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.255140810000000 ]- # 9 (K)  - [  1.156000930000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.156000930000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.255140810000000 ]- # 10 (K)  - [  1.201595000000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.201595000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.119169610000000 ]- # 11 (Zn)  - 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