# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33915047-4e64-4df9-ba11-bedddfecdddb/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 KNaLaTaO5 / P4/nmm (129) / materials id 861868](https://mdr.nims.go.jp/datasets/68911c67-8772-4cb2-9d77-851977642a82)

## 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:  - [     5.778258950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.778258950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.281257770000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.241304080000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758695920000000 ]    mass: 22.989769  - symbol: La # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.255983180000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.744016820000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.032796270000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.770997460000000,  0.270997460000000,  0.326629440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.229002540000000,  0.270997460000000,  0.326629440000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.770997460000000,  0.729002540000000,  0.326629440000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.229002540000000,  0.729002540000000,  0.326629440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.270997460000000,  0.770997460000000,  0.673370560000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.729002540000000,  0.770997460000000,  0.673370560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.270997460000000,  0.229002540000000,  0.673370560000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.729002540000000,  0.229002540000000,  0.673370560000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.967203730000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.173062510464333,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.173062510464333,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120754603681416 ] # c*unit_cell:  lattice:  - [     5.778258950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.778258950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.281257770000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.241304080000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758695920000000 ]    mass: 22.989769    reduced_to: 4  - symbol: La # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.255983180000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.744016820000000 ]    mass: 180.947880    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.032796270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.770997460000000,  0.270997460000000,  0.326629440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.229002540000000,  0.270997460000000,  0.326629440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.770997460000000,  0.729002540000000,  0.326629440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.229002540000000,  0.729002540000000,  0.326629440000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.270997460000000,  0.770997460000000,  0.673370560000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.729002540000000,  0.770997460000000,  0.673370560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.270997460000000,  0.229002540000000,  0.673370560000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.729002540000000,  0.229002540000000,  0.673370560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.967203730000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.556517899999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.556517899999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.562515540000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.120652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.120652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.120652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.120652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.620652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.620652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.620652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.620652040000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.379347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.379347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.379347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.379347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.879347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.879347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.879347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.879347960000000 ]    mass: 22.989769    reduced_to: 25  - symbol: La # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 41  - symbol: Ta # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.127991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.127991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.127991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.127991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.627991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.627991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.627991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.627991590000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.372008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.372008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.372008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.372008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.872008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.872008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.872008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.872008410000000 ]    mass: 180.947880    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.016398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.016398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.016398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.016398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.516398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.516398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.516398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.516398135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.385498730000000,  0.135498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.885498730000000,  0.135498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.385498730000000,  0.635498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.885498730000000,  0.635498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.385498730000000,  0.135498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.885498730000000,  0.135498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.385498730000000,  0.635498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.885498730000000,  0.635498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.114501270000000,  0.135498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.614501270000000,  0.135498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.114501270000000,  0.635498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.614501270000000,  0.635498730000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.114501270000000,  0.135498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.614501270000000,  0.135498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.114501270000000,  0.635498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.614501270000000,  0.635498730000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.385498730000000,  0.364501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.885498730000000,  0.364501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.385498730000000,  0.864501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.885498730000000,  0.864501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.385498730000000,  0.364501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.885498730000000,  0.364501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.385498730000000,  0.864501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.885498730000000,  0.864501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.114501270000000,  0.364501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.614501270000000,  0.364501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.114501270000000,  0.864501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.614501270000000,  0.864501270000000,  0.163314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.114501270000000,  0.364501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.614501270000000,  0.364501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.114501270000000,  0.864501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.614501270000000,  0.864501270000000,  0.663314720000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.135498730000000,  0.385498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.635498730000000,  0.385498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.135498730000000,  0.885498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.635498730000000,  0.885498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.135498730000000,  0.385498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.635498730000000,  0.385498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.135498730000000,  0.885498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.635498730000000,  0.885498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.364501270000000,  0.385498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.864501270000000,  0.385498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.364501270000000,  0.885498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.864501270000000,  0.885498730000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.364501270000000,  0.385498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.864501270000000,  0.385498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.364501270000000,  0.885498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.864501270000000,  0.885498730000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.135498730000000,  0.114501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.635498730000000,  0.114501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.135498730000000,  0.614501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.635498730000000,  0.614501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.135498730000000,  0.114501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.635498730000000,  0.114501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.135498730000000,  0.614501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.635498730000000,  0.614501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.364501270000000,  0.114501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.864501270000000,  0.114501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.364501270000000,  0.614501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.864501270000000,  0.614501270000000,  0.336685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.364501270000000,  0.114501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.864501270000000,  0.114501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.364501270000000,  0.614501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.864501270000000,  0.614501270000000,  0.836685280000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.483601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.483601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.483601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.483601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.983601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.983601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.983601865000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.983601865000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.196587910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.196587920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.365657530000000 ]- # 2 (K)  - [  1.196587920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.196587910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.365657530000000 ]- # 3 (Na)  - [  1.214194000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.214194000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.207329250000000 ]- # 4 (Na)  - [  1.214194000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.214194000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.207329250000000 ]- # 5 (La)  - [  4.118257250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.118257250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.310346270000000 ]- # 6 (La)  - [  4.118257250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.118257250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.310346270000000 ]- # 7 (Ta)  - [  4.593094200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.593094200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.056994620000000 ]- # 8 (Ta)  - [  4.593094200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.593094200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.056994620000000 ]- # 9 (O)  - [ -1.053675320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.053675320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.092821670000000 ]- # 10 (O)  - [ -2.517114510000000, -0.226785990000000,  0.651038700000000 ]  - [ -0.226786000000000, -2.517114510000000,  0.651038710000000 ]  - [  0.305703440000000,  0.305703440000000, -1.461876500000000 ]- # 11 (O)  - [ -2.517114510000000,  0.226786000000000, -0.651038710000000 ]  - [  0.226785990000000, -2.517114510000000,  0.651038700000000 ]  - [ -0.305703440000000,  0.305703440000000, -1.461876500000000 ]- # 12 (O)  - [ -2.517114510000000,  0.226786000000000,  0.651038710000000 ]  - [  0.226785990000000, -2.517114510000000, -0.651038700000000 ]  - [  0.305703440000000, -0.305703440000000, -1.461876500000000 ]- # 13 (O)  - [ -2.517114510000000, -0.226785990000000, -0.651038700000000 ]  - [ -0.226786000000000, -2.517114510000000, -0.651038710000000 ]  - [ -0.305703440000000, -0.305703440000000, -1.461876500000000 ]- # 14 (O)  - [ -2.517114510000000, -0.226786000000000, -0.651038710000000 ]  - [ -0.226785990000000, -2.517114510000000, -0.651038700000000 ]  - [ -0.305703440000000, -0.305703440000000, -1.461876500000000 ]- # 15 (O)  - [ -2.517114510000000,  0.226785990000000,  0.651038700000000 ]  - [  0.226786000000000, -2.517114510000000, -0.651038710000000 ]  - [  0.305703440000000, -0.305703440000000, -1.461876500000000 ]- # 16 (O)  - [ -2.517114510000000,  0.226785990000000, -0.651038700000000 ]  - [  0.226786000000000, -2.517114510000000,  0.651038710000000 ]  - [ -0.305703440000000,  0.305703440000000, -1.461876500000000 ]- # 17 (O)  - [ -2.517114510000000, -0.226786000000000,  0.651038710000000 ]  - [ -0.226785990000000, -2.517114510000000,  0.651038700000000 ]  - [  0.305703440000000,  0.305703440000000, -1.461876500000000 ]- # 18 (O)  - [ -1.053675320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.053675320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.092821670000000 ]dielectric_constant:  - [  3.614711130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.614711130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.337770710000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0204531600000000,  0.0000000000000000, -0.0000966200000000 ]  - [   0.0015629200000000,  0.0000000000000000, -0.0000003900000000 ]  - [  -0.0002564900000000,  0.0000000000000000, -0.0000010600000000 ]  - [   0.0002549100000000,  0.0000000000000000, -0.0000004500000000 ]  - [  -0.0001026800000000,  0.0000000000000000,  0.0000008900000000 ]  - [   0.0000872100000000,  0.0000000000000000,  0.0000007900000000 ]  - [  -0.0000553000000000,  0.0000000000000000,  0.0000005600000000 ]  - [   0.0000559800000000,  0.0000000000000000,  0.0000005500000000 ]  - [   0.0010153800000000,  0.0018453800000000,  0.0001519900000000 ]  - [   0.0010180200000000, -0.0018601000000000, -0.0001534400000000 ]  - [   0.0010153800000000, -0.0018453800000000,  0.0001519900000000 ]  - [   0.0010180200000000,  0.0018601000000000, -0.0001534400000000 ]  - [   0.0000038900000000,  0.0000199500000000, -0.0000099000000000 ]  - [   0.0000035500000000, -0.0000198100000000,  0.0000113200000000 ]  - [   0.0000038900000000, -0.0000199500000000, -0.0000099000000000 ]  - [   0.0000035500000000,  0.0000198100000000,  0.0000113200000000 ]  - [  -0.0014749300000000,  0.0000062400000000,  0.0000643100000000 ]  - [   0.0006337200000000, -0.0000007600000000,  0.0000704000000000 ]  - [  -0.0014749300000000, -0.0000062400000000,  0.0000643100000000 ]  - [   0.0006337200000000,  0.0000007600000000,  0.0000704000000000 ]  - [  -0.0000915300000000,  0.0000003100000000,  0.0000707000000000 ]  - [   0.0000709800000000, -0.0000001300000000,  0.0000706700000000 ]  - [  -0.0000915300000000, -0.0000003100000000,  0.0000707000000000 ]  - [   0.0000709800000000,  0.0000001300000000,  0.0000706700000000 ]  - [   0.0000202500000000,  0.0000000000000000, -0.0002361300000000 ]  - [   0.0000198700000000,  0.0000000000000000,  0.0000959900000000 ]  - [   0.0000005200000000,  0.0000000000000000, -0.0001100400000000 ]  - [   0.0000003300000000,  0.0000000000000000, -0.0000313600000000 ]  - [   0.0029104700000000,  0.0000000000000000,  0.0028953200000000 ]  - [   0.0029328400000000,  0.0000000000000000, -0.0030705200000000 ]  - [   0.0000103700000000,  0.0000000000000000,  0.0000473000000000 ]  - [   0.0000081500000000,  0.0000000000000000, -0.0001901800000000 ]  - [  -0.0042398900000000,  0.0000000000000000, -0.0000029900000000 ]  - [   0.0025624800000000,  0.0000000000000000,  0.0000027500000000 ]  - [  -0.0008066900000000,  0.0000000000000000,  0.0000007100000000 ]  - [   0.0007525600000000,  0.0000000000000000,  0.0000009700000000 ]  - [  -0.0022688700000000,  0.0000000000000000,  0.0000116600000000 ]  - [   0.0007272200000000,  0.0000000000000000, -0.0000025600000000 ]  - [  -0.0003271700000000,  0.0000000000000000,  0.0000026900000000 ]  - [   0.0002882700000000,  0.0000000000000000, -0.0000017600000000 ]  - [   0.0003275800000000,  0.0012804400000000, -0.0013922100000000 ]  - [   0.0003257300000000, -0.0012852800000000,  0.0013977200000000 ]  - [   0.0003275800000000, -0.0012804400000000, -0.0013922100000000 ]  - [   0.0003257300000000,  0.0012852800000000,  0.0013977200000000 ]  - [   0.0003903700000000,  0.0005130800000000,  0.0005593600000000 ]  - [   0.0003824200000000, -0.0005126200000000, -0.0005585000000000 ]  - [   0.0003903700000000, -0.0005130800000000,  0.0005593600000000 ]  - [   0.0003824200000000,  0.0005126200000000, -0.0005585000000000 ]  - [   0.0083032000000000,  0.0000000000000000, -0.0111782300000000 ]  - [   0.0083937000000000,  0.0000000000000000,  0.0104988200000000 ]  - [   0.0000887800000000,  0.0000000000000000, -0.0005753800000000 ]  - [   0.0000867100000000,  0.0000000000000000, -0.0002139300000000 ]  - [   0.0001275300000000,  0.0000000000000000, -0.0002797900000000 ]  - [   0.0001204700000000,  0.0000000000000000, -0.0005102400000000 ]  - [  -0.0000072100000000,  0.0000000000000000, -0.0003713600000000 ]  - [  -0.0000094400000000,  0.0000000000000000, -0.0004155700000000 ]  - [  -0.0009610700000000, -0.0000013100000000,  0.0003955000000000 ]  - [   0.0008352800000000, -0.0000011800000000,  0.0003941000000000 ]  - [  -0.0009610700000000,  0.0000013100000000,  0.0003955000000000 ]  - [   0.0008352800000000,  0.0000011800000000,  0.0003941000000000 ]  - [  -0.0045040000000000,  0.0000185500000000,  0.0004154800000000 ]  - [   0.0012689600000000, -0.0000020200000000,  0.0003931300000000 ]  - [  -0.0045040000000000, -0.0000185500000000,  0.0004154800000000 ]  - [   0.0012689600000000,  0.0000020200000000,  0.0003931300000000 ]  - [  -0.0006354500000000,  0.0000000000000000,  0.0031208800000000 ]  - [  -0.0003765600000000,  0.0000000000000000, -0.0037736200000000 ]  - [   0.0000045600000000,  0.0000000000000000, -0.0002704100000000 ]  - [   0.0000062800000000,  0.0000000000000000, -0.0004132700000000 ]  - [  -0.0000112500000000,  0.0000000000000000, -0.0003657800000000 ]  - [  -0.0000116200000000,  0.0000000000000000, -0.0003206700000000 ]  - [   0.0000013900000000,  0.0000000000000000, -0.0003572600000000 ]  - [   0.0000011400000000,  0.0000000000000000, -0.0003311100000000 ]  - [   0.0004475600000000,  0.0012238000000000, -0.0029813500000000 ]  - [  -0.0023512400000000, -0.0015720500000000,  0.0013332800000000 ]  - [  -0.0001230000000000, -0.0006695600000000, -0.0000334600000000 ]  - [  -0.0006602400000000, -0.0001650700000000,  0.0002265800000000 ]  - [  -0.0002967200000000, -0.0004528300000000,  0.0002926900000000 ]  - [  -0.0004960700000000, -0.0003489600000000,  0.0000619100000000 ]  - [  -0.0002946600000000, -0.0004375200000000,  0.0001377300000000 ]  - [  -0.0004565600000000, -0.0002929600000000,  0.0000593300000000 ]  - [   0.0011668700000000, -0.0019572900000000,  0.0031890300000000 ]  - [  -0.0016134700000000,  0.0008356900000000, -0.0011210200000000 ]  - [   0.0006167000000000, -0.0000716200000000,  0.0002494900000000 ]  - [   0.0000815400000000, -0.0005771600000000, -0.0000114300000000 ]  - [   0.0004421100000000, -0.0002881500000000, -0.0000818100000000 ]  - [   0.0002474800000000, -0.0003920300000000,  0.0001527900000000 ]  - [   0.0004453900000000, -0.0003036400000000,  0.0000746500000000 ]  - [   0.0002859700000000, -0.0004478900000000,  0.0001550200000000 ]  - [   0.0004475600000000, -0.0012238000000000, -0.0029813500000000 ]  - [  -0.0023512400000000,  0.0015720500000000,  0.0013332800000000 ]  - [  -0.0001230000000000,  0.0006695600000000, -0.0000334600000000 ]  - [  -0.0006602400000000,  0.0001650700000000,  0.0002265800000000 ]  - [  -0.0002967200000000,  0.0004528300000000,  0.0002926900000000 ]  - [  -0.0004960700000000,  0.0003489600000000,  0.0000619100000000 ]  - [  -0.0002946600000000,  0.0004375200000000,  0.0001377300000000 ]  - [  -0.0004565600000000,  0.0002929600000000,  0.0000593300000000 ]  - [   0.0011668700000000,  0.0019572900000000,  0.0031890300000000 ]  - [  -0.0016134700000000, -0.0008356900000000, -0.0011210200000000 ]  - [   0.0006167000000000,  0.0000716200000000,  0.0002494900000000 ]  - [   0.0000815400000000,  0.0005771600000000, -0.0000114300000000 ]  - [   0.0004421100000000,  0.0002881500000000, -0.0000818100000000 ]  - [   0.0002474800000000,  0.0003920300000000,  0.0001527900000000 ]  - [   0.0004453900000000,  0.0003036400000000,  0.0000746500000000 ]  - [   0.0002859700000000,  0.0004478900000000,  0.0001550200000000 ]  - [   0.0001804200000000, -0.0002813500000000,  0.0003948200000000 ]  - [  -0.0008505400000000, -0.0004128600000000, -0.0004628100000000 ]  - [   0.0000234700000000, -0.0004205500000000,  0.0001420200000000 ]  - [  -0.0007852600000000, -0.0003072800000000, -0.0003691300000000 ]  - [   0.0011589400000000,  0.0014460100000000, -0.0020973900000000 ]  - [  -0.0011848900000000, -0.0007603100000000,  0.0001735300000000 ]  - [   0.0000854700000000, -0.0005636900000000,  0.0000478300000000 ]  - [  -0.0006819800000000, -0.0003401600000000, -0.0001310100000000 ]  - [   0.0009221800000000, -0.0004606500000000, -0.0006115500000000 ]  - [  -0.0001094200000000, -0.0003297300000000,  0.0002455900000000 ]  - [   0.0007645600000000, -0.0003200600000000, -0.0003574700000000 ]  - [  -0.0000443400000000, -0.0004330300000000,  0.0001531100000000 ]  - [   0.0019193700000000, -0.0021843100000000,  0.0018740900000000 ]  - [  -0.0004433100000000,  0.0000161600000000, -0.0003843300000000 ]  - [   0.0008320700000000, -0.0001822300000000, -0.0002658600000000 ]  - [   0.0000574100000000, -0.0003994400000000, -0.0000813800000000 ]  - [   0.0001804200000000,  0.0002813500000000,  0.0003948200000000 ]  - [  -0.0008505400000000,  0.0004128600000000, -0.0004628100000000 ]  - [   0.0000234700000000,  0.0004205500000000,  0.0001420200000000 ]  - [  -0.0007852600000000,  0.0003072800000000, -0.0003691300000000 ]  - [   0.0011589400000000, -0.0014460100000000, -0.0020973900000000 ]  - [  -0.0011848900000000,  0.0007603100000000,  0.0001735300000000 ]  - 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