# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b6eaabe-8f35-4176-959e-7b22af644289/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 K3IO5 / P4/nmm (129) / materials id 984107](https://mdr.nims.go.jp/datasets/d4e821ba-d2f5-436a-af67-a6531548bc8d)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.269659960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.269659960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.238947769999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.215027350000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.784972650000000 ]    mass: 39.098300  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.742654030000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.257345970000000 ]    mass: 126.904470  - symbol: O  # 9    coordinates: [  0.794449710000000,  0.294449710000000,  0.788564790000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.205550290000000,  0.705550290000000,  0.788564790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.294449710000000,  0.205550290000000,  0.211435210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.705550290000000,  0.794449710000000,  0.211435210000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.705550290000000,  0.205550290000000,  0.211435210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.294449710000000,  0.794449710000000,  0.211435210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.794449710000000,  0.705550290000000,  0.788564790000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.205550290000000,  0.294449710000000,  0.788564790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.522374230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.477625770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.159498283221089,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.159498283221089,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121374722587906 ] # c*unit_cell:  lattice:  - [     6.269659960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.269659960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.238947769999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.215027350000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.784972650000000 ]    mass: 39.098300    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.742654030000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.257345970000000 ]    mass: 126.904470    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.794449710000000,  0.294449710000000,  0.788564790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.205550290000000,  0.705550290000000,  0.788564790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.294449710000000,  0.205550290000000,  0.211435210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.705550290000000,  0.794449710000000,  0.211435210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.705550290000000,  0.205550290000000,  0.211435210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.294449710000000,  0.794449710000000,  0.211435210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.794449710000000,  0.705550290000000,  0.788564790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.205550290000000,  0.294449710000000,  0.788564790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.522374230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.477625770000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    12.539319920000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.539319920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.477895539999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.107513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.107513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.107513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.107513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.607513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.607513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.607513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.607513675000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.392486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.392486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.392486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.392486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.892486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.892486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.892486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.892486325000000 ]    mass: 39.098300    reduced_to: 41  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.371327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.371327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.371327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.371327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.871327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.871327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.871327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.871327015000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.128672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.128672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.128672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.128672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.628672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.628672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.628672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.628672985000000 ]    mass: 126.904470    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.397224855000000,  0.147224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.897224855000000,  0.147224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.397224855000000,  0.647224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.897224855000000,  0.647224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.397224855000000,  0.147224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.897224855000000,  0.147224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.397224855000000,  0.647224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.897224855000000,  0.647224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.102775145000000,  0.352775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.602775145000000,  0.352775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.102775145000000,  0.852775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.602775145000000,  0.852775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.102775145000000,  0.352775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.602775145000000,  0.352775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.102775145000000,  0.852775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.602775145000000,  0.852775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.147224855000000,  0.102775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.647224855000000,  0.102775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.147224855000000,  0.602775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.647224855000000,  0.602775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.147224855000000,  0.102775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.647224855000000,  0.102775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.147224855000000,  0.602775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.647224855000000,  0.602775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.352775145000000,  0.397224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.852775145000000,  0.397224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.352775145000000,  0.897224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.852775145000000,  0.897224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.352775145000000,  0.397224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.852775145000000,  0.397224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.352775145000000,  0.897224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.852775145000000,  0.897224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.352775145000000,  0.102775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.852775145000000,  0.102775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.352775145000000,  0.602775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.852775145000000,  0.602775145000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.352775145000000,  0.102775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.852775145000000,  0.102775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.352775145000000,  0.602775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.852775145000000,  0.602775145000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.147224855000000,  0.397224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.647224855000000,  0.397224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.147224855000000,  0.897224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.647224855000000,  0.897224855000000,  0.105717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.147224855000000,  0.397224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.647224855000000,  0.397224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.147224855000000,  0.897224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.647224855000000,  0.897224855000000,  0.605717605000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.397224855000000,  0.352775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.897224855000000,  0.352775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.397224855000000,  0.852775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.897224855000000,  0.852775145000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.397224855000000,  0.352775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.897224855000000,  0.352775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.397224855000000,  0.852775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.897224855000000,  0.852775145000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.102775145000000,  0.147224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.602775145000000,  0.147224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.102775145000000,  0.647224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.602775145000000,  0.647224855000000,  0.394282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.102775145000000,  0.147224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.602775145000000,  0.147224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.102775145000000,  0.647224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.602775145000000,  0.647224855000000,  0.894282395000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.000000000000000,  0.250000000000000,  0.261187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.500000000000000,  0.250000000000000,  0.261187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.000000000000000,  0.750000000000000,  0.261187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.500000000000000,  0.750000000000000,  0.261187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.761187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.761187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.000000000000000,  0.750000000000000,  0.761187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.500000000000000,  0.750000000000000,  0.761187115000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.238812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.238812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.238812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.238812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.738812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.738812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.738812885000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.738812885000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.204378920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.204378920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.132974320000000 ]- # 2 (K)  - [  1.204378920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.204378920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.132974320000000 ]- # 3 (K)  - [  1.114557420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.114557420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.315492730000000 ]- # 4 (K)  - [  1.114557420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.114557420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.315492730000000 ]- # 5 (K)  - [  1.442165090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.442165090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.232606240000000 ]- # 6 (K)  - [  1.442165090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.442165090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.232606240000000 ]- # 7 (I)  - [  3.902136690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.902136690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.669274220000000 ]- # 8 (I)  - [  3.902136690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.902136690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.669274220000000 ]- # 9 (O)  - [ -1.636513990000000, -0.445568410000000,  0.147739100000000 ]  - [ -0.445568410000000, -1.636513990000000,  0.147739100000000 ]  - [  0.194335160000000,  0.194335160000000, -1.082679990000000 ]- # 10 (O)  - [ -1.636513990000000, -0.445568410000000, -0.147739100000000 ]  - [ -0.445568410000000, -1.636513990000000, -0.147739100000000 ]  - [ -0.194335160000000, -0.194335160000000, -1.082679990000000 ]- # 11 (O)  - [ -1.636513990000000,  0.445568410000000, -0.147739100000000 ]  - [  0.445568410000000, -1.636513990000000,  0.147739100000000 ]  - [ -0.194335160000000,  0.194335160000000, -1.082679990000000 ]- # 12 (O)  - [ -1.636513990000000,  0.445568410000000,  0.147739100000000 ]  - [  0.445568410000000, -1.636513990000000, -0.147739100000000 ]  - [  0.194335160000000, -0.194335160000000, -1.082679990000000 ]- # 13 (O)  - [ -1.636513990000000, -0.445568410000000,  0.147739100000000 ]  - [ -0.445568410000000, -1.636513990000000,  0.147739100000000 ]  - [  0.194335160000000,  0.194335160000000, -1.082679990000000 ]- # 14 (O)  - [ -1.636513990000000, -0.445568410000000, -0.147739100000000 ]  - [ -0.445568410000000, -1.636513990000000, -0.147739100000000 ]  - [ -0.194335160000000, -0.194335160000000, -1.082679990000000 ]- # 15 (O)  - [ -1.636513990000000,  0.445568410000000,  0.147739100000000 ]  - [  0.445568410000000, -1.636513990000000, -0.147739100000000 ]  - [  0.194335160000000, -0.194335160000000, -1.082679990000000 ]- # 16 (O)  - [ -1.636513990000000,  0.445568410000000, -0.147739100000000 ]  - [  0.445568410000000, -1.636513990000000,  0.147739100000000 ]  - [ -0.194335160000000,  0.194335160000000, -1.082679990000000 ]- # 17 (O)  - [ -1.117182160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.117182160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.019627540000000 ]- # 18 (O)  - [ -1.117182160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.117182160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.019627540000000 ]dielectric_constant:  - [  2.864383330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.864383330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.571022010000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0101578700000000,  0.0000000000000000,  0.0000468700000000 ]  - [   0.0015471200000000,  0.0000000000000000,  0.0000004400000000 ]  - [  -0.0002595500000000,  0.0000000000000000,  0.0000010800000000 ]  - [   0.0002254600000000,  0.0000000000000000,  0.0000000500000000 ]  - [  -0.0001073100000000,  0.0000000000000000, -0.0000003800000000 ]  - [   0.0000995600000000,  0.0000000000000000, -0.0000002200000000 ]  - [  -0.0000526400000000,  0.0000000000000000, -0.0000004000000000 ]  - [   0.0000512300000000,  0.0000000000000000, -0.0000002700000000 ]  - [   0.0006429900000000,  0.0013729000000000,  0.0002560900000000 ]  - [   0.0006429200000000, -0.0013633100000000, -0.0002545600000000 ]  - [   0.0006429900000000, -0.0013729000000000,  0.0002560900000000 ]  - [   0.0006429200000000,  0.0013633100000000, -0.0002545600000000 ]  - [   0.0000021800000000,  0.0000252000000000, -0.0000095900000000 ]  - [   0.0000024300000000, -0.0000251700000000,  0.0000089600000000 ]  - [   0.0000021800000000, -0.0000252000000000, -0.0000095900000000 ]  - [   0.0000024300000000,  0.0000251700000000,  0.0000089600000000 ]  - [  -0.0013249000000000,  0.0000000000000000,  0.0000032900000000 ]  - [   0.0008060600000000,  0.0000000000000000, -0.0000013400000000 ]  - [  -0.0001821200000000,  0.0000000000000000,  0.0000005000000000 ]  - [   0.0001742700000000,  0.0000000000000000, -0.0000001100000000 ]  - [  -0.0006773300000000,  0.0000000000000000, -0.0000054300000000 ]  - [   0.0002697100000000,  0.0000000000000000,  0.0000006800000000 ]  - [  -0.0001321900000000,  0.0000000000000000, -0.0000009300000000 ]  - [   0.0000825200000000,  0.0000000000000000,  0.0000002100000000 ]  - [   0.0000639000000000,  0.0004085500000000, -0.0004633200000000 ]  - [   0.0000643400000000, -0.0004074200000000,  0.0004620700000000 ]  - [   0.0000639000000000, -0.0004085500000000, -0.0004633200000000 ]  - [   0.0000643400000000,  0.0004074200000000,  0.0004620700000000 ]  - [   0.0000778600000000,  0.0001214600000000,  0.0001566000000000 ]  - [   0.0000802000000000, -0.0001210800000000, -0.0001570900000000 ]  - [   0.0000778600000000, -0.0001214600000000,  0.0001566000000000 ]  - [   0.0000802000000000,  0.0001210800000000, -0.0001570900000000 ]  - [  -0.0014454600000000, -0.0000037700000000, -0.0001337400000000 ]  - [   0.0007950400000000,  0.0000010800000000, -0.0001385000000000 ]  - [  -0.0014454600000000,  0.0000037700000000, -0.0001337400000000 ]  - [   0.0007950400000000, -0.0000010800000000, -0.0001385000000000 ]  - [  -0.0001317900000000, -0.0000001700000000, -0.0001391700000000 ]  - [   0.0000969900000000,  0.0000001400000000, -0.0001382600000000 ]  - [  -0.0001317900000000,  0.0000001700000000, -0.0001391700000000 ]  - [   0.0000969900000000, -0.0000001400000000, -0.0001382600000000 ]  - [   0.0019569100000000,  0.0000000000000000,  0.0024570700000000 ]  - [   0.0019477900000000,  0.0000000000000000, -0.0021593800000000 ]  - [   0.0000447100000000,  0.0000000000000000,  0.0002278400000000 ]  - [   0.0000472900000000,  0.0000000000000000,  0.0000491700000000 ]  - [   0.0000369500000000,  0.0000000000000000, -0.0002567100000000 ]  - [   0.0000373600000000,  0.0000000000000000,  0.0005318500000000 ]  - [   0.0000020800000000,  0.0000000000000000,  0.0000657000000000 ]  - [   0.0000019600000000,  0.0000000000000000,  0.0002105500000000 ]  - [  -0.0051917000000000, -0.0000172700000000, -0.0012385500000000 ]  - [   0.0013190600000000,  0.0000026300000000, -0.0012219600000000 ]  - [  -0.0051917000000000,  0.0000172700000000, -0.0012385500000000 ]  - [   0.0013190600000000, -0.0000026300000000, -0.0012219600000000 ]  - [  -0.0008050700000000,  0.0000005600000000, -0.0012238500000000 ]  - [   0.0007044100000000,  0.0000007700000000, -0.0012239700000000 ]  - [  -0.0008050700000000, -0.0000005600000000, -0.0012238500000000 ]  - [   0.0007044100000000, -0.0000007700000000, -0.0012239700000000 ]  - [   0.0081032700000000,  0.0000000000000000, -0.0074529900000000 ]  - [   0.0080402400000000,  0.0000000000000000,  0.0098021300000000 ]  - [   0.0000651100000000,  0.0000000000000000,  0.0011284800000000 ]  - [   0.0000686700000000,  0.0000000000000000,  0.0013191300000000 ]  - [   0.0000669600000000,  0.0000000000000000,  0.0013574200000000 ]  - [   0.0000707000000000,  0.0000000000000000,  0.0010882000000000 ]  - [   0.0000151400000000,  0.0000000000000000,  0.0012454400000000 ]  - [   0.0000174300000000,  0.0000000000000000,  0.0011996400000000 ]  - [  -0.0015156300000000, -0.0011712000000000,  0.0003076700000000 ]  - [   0.0015640400000000,  0.0012971400000000,  0.0018794100000000 ]  - [  -0.0009822200000000, -0.0006582500000000,  0.0004611000000000 ]  - [  -0.0003819600000000, -0.0012934800000000,  0.0003615200000000 ]  - [  -0.0010447500000000, -0.0008454900000000,  0.0006637700000000 ]  - [  -0.0003483500000000, -0.0005631900000000,  0.0002571200000000 ]  - [  -0.0009072900000000, -0.0007049100000000,  0.0005763100000000 ]  - [  -0.0005337300000000, -0.0007454400000000,  0.0003976700000000 ]  - [   0.0010616600000000,  0.0001511100000000,  0.0006137900000000 ]  - [   0.0004567200000000,  0.0007800800000000,  0.0005105700000000 ]  - [   0.0030198700000000,  0.0027289600000000, -0.0008946500000000 ]  - [  -0.0000745700000000,  0.0002713100000000,  0.0006630400000000 ]  - [   0.0009059600000000,  0.0006937800000000,  0.0005751600000000 ]  - [   0.0005329200000000,  0.0007348600000000,  0.0003968200000000 ]  - [   0.0010923300000000,  0.0008776100000000,  0.0007163900000000 ]  - [   0.0003959200000000,  0.0005957000000000,  0.0003101400000000 ]  - [  -0.0009904100000000, -0.0003836700000000,  0.0019624900000000 ]  - [  -0.0024946700000000,  0.0017606100000000, -0.0015273100000000 ]  - [  -0.0006220800000000,  0.0008232000000000, -0.0004266100000000 ]  - [  -0.0008476900000000,  0.0006464600000000, -0.0005407100000000 ]  - [  -0.0006888400000000,  0.0007186700000000, -0.0005779700000000 ]  - [  -0.0007814900000000,  0.0007367600000000, -0.0004303400000000 ]  - [  -0.0006998600000000,  0.0007342500000000, -0.0005142400000000 ]  - [  -0.0007484900000000,  0.0007089400000000, -0.0004644000000000 ]  - [   0.0005935400000000, -0.0007946300000000, -0.0004319800000000 ]  - [   0.0008164300000000, -0.0006167600000000, -0.0005467700000000 ]  - [  -0.0010563500000000,  0.0003238000000000,  0.0005621100000000 ]  - [   0.0004263400000000, -0.0018182400000000, -0.0029349200000000 ]  - [   0.0006921800000000, -0.0007310200000000, -0.0005081400000000 ]  - [   0.0007393700000000, -0.0007054200000000, -0.0004573200000000 ]  - [   0.0006591700000000, -0.0007030700000000, -0.0005425600000000 ]  - [   0.0007497700000000, -0.0007211600000000, -0.0003933200000000 ]  - [  -0.0010563500000000, -0.0003238000000000,  0.0005621100000000 ]  - [   0.0004263400000000,  0.0018182400000000, -0.0029349200000000 ]  - [   0.0005935400000000,  0.0007946300000000, -0.0004319800000000 ]  - [   0.0008164300000000,  0.0006167600000000, -0.0005467700000000 ]  - [   0.0006591700000000,  0.0007030700000000, -0.0005425600000000 ]  - [   0.0007497700000000,  0.0007211600000000, -0.0003933200000000 ]  - [   0.0006921800000000,  0.0007310200000000, -0.0005081400000000 ]  - [   0.0007393700000000,  0.0007054200000000, -0.0004573200000000 ]  - [  -0.0006220800000000, -0.0008232000000000, -0.0004266100000000 ]  - [  -0.0008476900000000, -0.0006464600000000, -0.0005407100000000 ]  - [  -0.0009904100000000,  0.0003836700000000,  0.0019624900000000 ]  - [  -0.0024946700000000, -0.0017606100000000, -0.0015273100000000 ]  - [  -0.0006998600000000, -0.0007342500000000, -0.0005142400000000 ]  - [  -0.0007484900000000, -0.0007089400000000, -0.0004644000000000 ]  - [  -0.0006888400000000, -0.0007186700000000, -0.0005779700000000 ]  - 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