# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c2e80ab-a9df-49a7-b0fd-8edbe5629c98/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 KNaLaNbO5 / P4/nmm (129) / materials id 10942](https://mdr.nims.go.jp/datasets/cfce6a07-20de-492f-b3c4-ec5972912c97)

## 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:  - [     5.779735560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.779735560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.304457110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.968545830000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.031454170000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.769856950000000,  0.730143050000000,  0.672591790000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.230143050000000,  0.269856950000000,  0.672591790000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.730143050000000,  0.769856950000000,  0.327408210000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.230143050000000,  0.730143050000000,  0.672591790000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.769856950000000,  0.269856950000000,  0.672591790000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.730143050000000,  0.230143050000000,  0.327408210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.269856950000000,  0.230143050000000,  0.327408210000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.269856950000000,  0.769856950000000,  0.327408210000000 ]    mass: 15.999400  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.242191260000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.757808740000000 ]    mass: 22.989769  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.744865510000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.255134490000000 ]    mass: 92.906380  - symbol: La # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.173018296359566,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.173018296359566,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120417263495265 ] # c*unit_cell:  lattice:  - [     5.779735560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.779735560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.304457110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.968545830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.031454170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.769856950000000,  0.730143050000000,  0.672591790000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.230143050000000,  0.269856950000000,  0.672591790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.730143050000000,  0.769856950000000,  0.327408210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.230143050000000,  0.730143050000000,  0.672591790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.769856950000000,  0.269856950000000,  0.672591790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.730143050000000,  0.230143050000000,  0.327408210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.269856950000000,  0.230143050000000,  0.327408210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.269856950000000,  0.769856950000000,  0.327408210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.242191260000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.757808740000000 ]    mass: 22.989769    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.744865510000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.255134490000000 ]    mass: 92.906380    reduced_to: 16  - symbol: La # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 18supercell:  lattice:  - [    11.559471120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.559471120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.608914219999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.484272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.484272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.484272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.484272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.984272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.984272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.984272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.984272915000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.015727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.015727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.015727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.015727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.515727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.515727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.515727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.515727085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.384928475000000,  0.365071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.884928475000000,  0.365071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.384928475000000,  0.865071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.884928475000000,  0.865071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.384928475000000,  0.365071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.884928475000000,  0.365071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.384928475000000,  0.865071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.884928475000000,  0.865071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.115071525000000,  0.134928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.615071525000000,  0.134928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.115071525000000,  0.634928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.615071525000000,  0.634928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.115071525000000,  0.134928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.615071525000000,  0.134928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.115071525000000,  0.634928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.615071525000000,  0.634928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.365071525000000,  0.384928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.865071525000000,  0.384928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.365071525000000,  0.884928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.865071525000000,  0.884928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.365071525000000,  0.384928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.865071525000000,  0.384928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.365071525000000,  0.884928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.865071525000000,  0.884928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.115071525000000,  0.365071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.615071525000000,  0.365071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.115071525000000,  0.865071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.615071525000000,  0.865071525000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.115071525000000,  0.365071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.615071525000000,  0.365071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.115071525000000,  0.865071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.615071525000000,  0.865071525000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.384928475000000,  0.134928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.884928475000000,  0.134928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.384928475000000,  0.634928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.884928475000000,  0.634928475000000,  0.336295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.384928475000000,  0.134928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.884928475000000,  0.134928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.384928475000000,  0.634928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.884928475000000,  0.634928475000000,  0.836295895000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.365071525000000,  0.115071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.865071525000000,  0.115071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.365071525000000,  0.615071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.865071525000000,  0.615071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.365071525000000,  0.115071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.865071525000000,  0.115071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.365071525000000,  0.615071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.865071525000000,  0.615071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.134928475000000,  0.115071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.634928475000000,  0.115071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.134928475000000,  0.615071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.634928475000000,  0.615071525000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.134928475000000,  0.115071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.634928475000000,  0.115071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.134928475000000,  0.615071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.634928475000000,  0.615071525000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.134928475000000,  0.384928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.634928475000000,  0.384928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.134928475000000,  0.884928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.634928475000000,  0.884928475000000,  0.163704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.134928475000000,  0.384928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.634928475000000,  0.384928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.134928475000000,  0.884928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.634928475000000,  0.884928475000000,  0.663704105000000 ]    mass: 15.999400    reduced_to: 73  - symbol: Na # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.121095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.121095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.121095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.121095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.621095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.621095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.621095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.621095630000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.378904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.378904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.378904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.378904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.878904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.878904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.878904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: Na # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.878904370000000 ]    mass: 22.989769    reduced_to: 89  - symbol: K  # 97    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 98    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 99    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 100    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: Nb # 113    coordinates: [  0.000000000000000,  0.250000000000000,  0.372432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 114    coordinates: [  0.500000000000000,  0.250000000000000,  0.372432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 115    coordinates: [  0.000000000000000,  0.750000000000000,  0.372432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 116    coordinates: [  0.500000000000000,  0.750000000000000,  0.372432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 117    coordinates: [  0.000000000000000,  0.250000000000000,  0.872432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 118    coordinates: [  0.500000000000000,  0.250000000000000,  0.872432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 119    coordinates: [  0.000000000000000,  0.750000000000000,  0.872432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 120    coordinates: [  0.500000000000000,  0.750000000000000,  0.872432755000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 121    coordinates: [  0.250000000000000,  0.000000000000000,  0.127567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 122    coordinates: [  0.750000000000000,  0.000000000000000,  0.127567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 123    coordinates: [  0.250000000000000,  0.500000000000000,  0.127567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.127567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 125    coordinates: [  0.250000000000000,  0.000000000000000,  0.627567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 126    coordinates: [  0.750000000000000,  0.000000000000000,  0.627567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.627567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.627567245000000 ]    mass: 92.906380    reduced_to: 121  - symbol: La # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 129  - symbol: La # 137    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 138    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 139    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 140    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 141    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 142    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 143    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 137  - symbol: La # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 137born_effective_charge:- # 1 (O)  - [ -1.050759170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.050759170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.206827390000000 ]- # 2 (O)  - [ -1.050759170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.050759170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.206827390000000 ]- # 3 (O)  - [ -2.562682590000000,  0.276656290000000, -0.702342340000000 ]  - [  0.276656290000000, -2.562682590000000,  0.702342340000000 ]  - [ -0.315188320000000,  0.315188320000000, -1.473310870000000 ]- # 4 (O)  - [ -2.562682590000000,  0.276656290000000,  0.702342340000000 ]  - [  0.276656290000000, -2.562682590000000, -0.702342340000000 ]  - [  0.315188320000000, -0.315188320000000, -1.473310870000000 ]- # 5 (O)  - [ -2.562682590000000,  0.276656290000000, -0.702342340000000 ]  - [  0.276656290000000, -2.562682590000000,  0.702342340000000 ]  - [ -0.315188320000000,  0.315188320000000, -1.473310870000000 ]- # 6 (O)  - [ -2.562682590000000, -0.276656290000000,  0.702342340000000 ]  - [ -0.276656290000000, -2.562682590000000,  0.702342340000000 ]  - [  0.315188320000000,  0.315188320000000, -1.473310870000000 ]- # 7 (O)  - [ -2.562682590000000, -0.276656290000000, -0.702342340000000 ]  - [ -0.276656290000000, -2.562682590000000, -0.702342340000000 ]  - [ -0.315188320000000, -0.315188320000000, -1.473310870000000 ]- # 8 (O)  - [ -2.562682590000000, -0.276656290000000, -0.702342340000000 ]  - [ -0.276656290000000, -2.562682590000000, -0.702342340000000 ]  - [ -0.315188320000000, -0.315188320000000, -1.473310870000000 ]- # 9 (O)  - [ -2.562682590000000,  0.276656290000000,  0.702342340000000 ]  - [  0.276656290000000, -2.562682590000000, -0.702342340000000 ]  - [  0.315188320000000, -0.315188320000000, -1.473310870000000 ]- # 10 (O)  - [ -2.562682590000000, -0.276656290000000,  0.702342340000000 ]  - [ -0.276656290000000, -2.562682590000000,  0.702342340000000 ]  - [  0.315188320000000,  0.315188320000000, -1.473310870000000 ]- # 11 (Na)  - [  1.246168640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.246168630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.222705740000000 ]- # 12 (Na)  - [  1.246168640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.246168630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.222705740000000 ]- # 13 (K)  - [  1.192704800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.192704790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.357735680000000 ]- # 14 (K)  - [  1.192704790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.192704800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.357735680000000 ]- # 15 (Nb)  - [  4.727246420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.727246420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.096137550000000 ]- # 16 (Nb)  - [  4.727246420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.727246420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.096137550000000 ]- # 17 (La)  - [  4.135369660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.135369660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423491880000000 ]- # 18 (La)  - [  4.135369660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.135369660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423491880000000 ]dielectric_constant:  - [  3.770424480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.770424480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.453767120000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0327195600000000,  0.0000000000000000, -0.0001731400000000 ]  - [   0.0024746500000000,  0.0000000000000000,  0.0003651800000000 ]  - [  -0.0001864000000000,  0.0000000000000000,  0.0003744600000000 ]  - [   0.0002249500000000,  0.0000000000000000,  0.0003791400000000 ]  - [  -0.0000815100000000,  0.0000000000000000,  0.0003880900000000 ]  - [   0.0000627400000000,  0.0000000000000000,  0.0003902600000000 ]  - 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