# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/26f557a2-0df1-4f3a-9476-9a207bac5af4/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 KNaPrTaO5 / P4/nmm (129) / materials id 861944](https://mdr.nims.go.jp/datasets/43a0d8a1-6ef8-4d68-9d04-be4a503e3c61)

## 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:  - [     5.748531530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.748531530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.272605960000000 ] # 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,  0.241030020000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758969980000000 ]    mass: 22.989769  - symbol: Pr # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.257565460000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.742434540000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.033948850000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.769999520000000,  0.269999520000000,  0.328237790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.230000480000000,  0.269999520000000,  0.328237790000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.769999520000000,  0.730000480000000,  0.328237790000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.230000480000000,  0.730000480000000,  0.328237790000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.269999520000000,  0.769999520000000,  0.671762210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.730000480000000,  0.769999520000000,  0.671762210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.269999520000000,  0.230000480000000,  0.671762210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.730000480000000,  0.230000480000000,  0.671762210000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.966051150000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.173957469795769,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.173957469795769,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120880893497797 ] # c*unit_cell:  lattice:  - [     5.748531530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.748531530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.272605960000000 ] # 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,  0.241030020000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758969980000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.257565460000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.742434540000000 ]    mass: 180.947880    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.033948850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.769999520000000,  0.269999520000000,  0.328237790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.230000480000000,  0.269999520000000,  0.328237790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.769999520000000,  0.730000480000000,  0.328237790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.230000480000000,  0.730000480000000,  0.328237790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.269999520000000,  0.769999520000000,  0.671762210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.730000480000000,  0.769999520000000,  0.671762210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.269999520000000,  0.230000480000000,  0.671762210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.730000480000000,  0.230000480000000,  0.671762210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.966051150000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.497063060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.497063060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.545211920000000 ] # 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,  0.120515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.120515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.120515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.120515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.620515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.620515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.620515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.620515010000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.379484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.379484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.379484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.379484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.879484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.879484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.879484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.879484990000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Pr # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Pr # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 41  - symbol: Ta # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.128782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.128782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.128782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.128782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.628782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.628782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.628782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.628782730000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.371217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.371217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.371217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.371217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.871217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.871217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.871217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.871217270000000 ]    mass: 180.947880    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.016974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.016974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.016974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.016974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.516974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.516974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.516974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.516974425000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.384999760000000,  0.134999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.884999760000000,  0.134999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.384999760000000,  0.634999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.884999760000000,  0.634999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.384999760000000,  0.134999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.884999760000000,  0.134999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.384999760000000,  0.634999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.884999760000000,  0.634999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.115000240000000,  0.134999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.615000240000000,  0.134999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.115000240000000,  0.634999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.615000240000000,  0.634999760000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.115000240000000,  0.134999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.615000240000000,  0.134999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.115000240000000,  0.634999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.615000240000000,  0.634999760000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.384999760000000,  0.365000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.884999760000000,  0.365000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.384999760000000,  0.865000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.884999760000000,  0.865000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.384999760000000,  0.365000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.884999760000000,  0.365000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.384999760000000,  0.865000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.884999760000000,  0.865000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.115000240000000,  0.365000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.615000240000000,  0.365000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.115000240000000,  0.865000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.615000240000000,  0.865000240000000,  0.164118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.115000240000000,  0.365000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.615000240000000,  0.365000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.115000240000000,  0.865000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.615000240000000,  0.865000240000000,  0.664118895000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.134999760000000,  0.384999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.634999760000000,  0.384999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.134999760000000,  0.884999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.634999760000000,  0.884999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.134999760000000,  0.384999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.634999760000000,  0.384999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.134999760000000,  0.884999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.634999760000000,  0.884999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.365000240000000,  0.384999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.865000240000000,  0.384999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.365000240000000,  0.884999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.865000240000000,  0.884999760000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.365000240000000,  0.384999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.865000240000000,  0.384999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.365000240000000,  0.884999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.865000240000000,  0.884999760000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.134999760000000,  0.115000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.634999760000000,  0.115000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.134999760000000,  0.615000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.634999760000000,  0.615000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.134999760000000,  0.115000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.634999760000000,  0.115000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.134999760000000,  0.615000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.634999760000000,  0.615000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.365000240000000,  0.115000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.865000240000000,  0.115000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.365000240000000,  0.615000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.865000240000000,  0.615000240000000,  0.335881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.365000240000000,  0.115000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.865000240000000,  0.115000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.365000240000000,  0.615000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.865000240000000,  0.615000240000000,  0.835881105000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.483025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.483025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.483025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.483025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.983025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.983025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.983025575000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.983025575000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.196172750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.196172740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.357860780000000 ]- # 2 (K)  - [  1.196172740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.196172750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.357860780000000 ]- # 3 (Na)  - [  1.213342780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.213342770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201128150000000 ]- # 4 (Na)  - [  1.213342780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.213342770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201128150000000 ]- # 5 (Pr)  - [  4.080541370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.080541370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.314253920000000 ]- # 6 (Pr)  - [  4.080541370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.080541370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.314253920000000 ]- # 7 (Ta)  - [  4.531440580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.531440580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.044090490000000 ]- # 8 (Ta)  - [  4.531440580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.531440580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.044090490000000 ]- # 9 (O)  - [ -1.058821520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.058821520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.088284980000000 ]- # 10 (O)  - [ -2.490668990000000, -0.243606440000000,  0.610982760000000 ]  - [ -0.243606450000000, -2.490668990000000,  0.610982760000000 ]  - [  0.308491370000000,  0.308491370000000, -1.457262090000000 ]- # 11 (O)  - [ -2.490668990000000,  0.243606450000000, -0.610982760000000 ]  - [  0.243606440000000, -2.490668990000000,  0.610982760000000 ]  - [ -0.308491370000000,  0.308491370000000, -1.457262090000000 ]- # 12 (O)  - [ -2.490668990000000,  0.243606450000000,  0.610982760000000 ]  - [  0.243606440000000, -2.490668990000000, -0.610982760000000 ]  - [  0.308491370000000, -0.308491370000000, -1.457262090000000 ]- # 13 (O)  - [ -2.490668990000000, -0.243606440000000, -0.610982760000000 ]  - [ -0.243606450000000, -2.490668990000000, -0.610982760000000 ]  - [ -0.308491370000000, -0.308491370000000, -1.457262090000000 ]- # 14 (O)  - [ -2.490668990000000, -0.243606450000000, -0.610982760000000 ]  - [ -0.243606440000000, -2.490668990000000, -0.610982760000000 ]  - [ -0.308491370000000, -0.308491370000000, -1.457262090000000 ]- # 15 (O)  - [ -2.490668990000000,  0.243606440000000,  0.610982760000000 ]  - [  0.243606450000000, -2.490668990000000, -0.610982760000000 ]  - [  0.308491370000000, -0.308491370000000, -1.457262090000000 ]- # 16 (O)  - [ -2.490668990000000,  0.243606440000000, -0.610982760000000 ]  - [  0.243606450000000, -2.490668990000000,  0.610982760000000 ]  - [ -0.308491370000000,  0.308491370000000, -1.457262090000000 ]- # 17 (O)  - [ -2.490668990000000, -0.243606450000000,  0.610982760000000 ]  - [ -0.243606440000000, -2.490668990000000,  0.610982760000000 ]  - [  0.308491370000000,  0.308491370000000, -1.457262090000000 ]- # 18 (O)  - [ -1.058821520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.058821520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.088284980000000 ]dielectric_constant:  - [  3.589746320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.589746320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.335994970000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0214628400000000,  0.0000000000000000, -0.0001001500000000 ]  - [   0.0015949100000000,  0.0000000000000000, -0.0000003800000000 ]  - [  -0.0002647900000000,  0.0000000000000000, -0.0000011100000000 ]  - [   0.0002614900000000,  0.0000000000000000, -0.0000004100000000 ]  - [  -0.0001035800000000,  0.0000000000000000,  0.0000006100000000 ]  - [   0.0000860800000000,  0.0000000000000000,  0.0000001400000000 ]  - [  -0.0000547600000000,  0.0000000000000000,  0.0000004800000000 ]  - [   0.0000570800000000,  0.0000000000000000,  0.0000002300000000 ]  - [   0.0010486900000000,  0.0018975700000000,  0.0001561700000000 ]  - [   0.0010507200000000, -0.0019128600000000, -0.0001576800000000 ]  - [   0.0010486900000000, -0.0018975700000000,  0.0001561700000000 ]  - [   0.0010507200000000,  0.0019128600000000, -0.0001576800000000 ]  - [   0.0000035000000000,  0.0000193900000000, -0.0000093000000000 ]  - [   0.0000036800000000, -0.0000195500000000,  0.0000099100000000 ]  - [   0.0000035000000000, -0.0000193900000000, -0.0000093000000000 ]  - [   0.0000036800000000,  0.0000195500000000,  0.0000099100000000 ]  - [  -0.0015155300000000,  0.0000065400000000, -0.0000092100000000 ]  - [   0.0006508000000000, -0.0000006000000000, -0.0000029300000000 ]  - [  -0.0015155300000000, -0.0000065400000000, -0.0000092100000000 ]  - [   0.0006508000000000,  0.0000006000000000, -0.0000029300000000 ]  - [  -0.0000905800000000, -0.0000000100000000, -0.0000035200000000 ]  - [   0.0000705300000000, -0.0000000600000000, -0.0000041400000000 ]  - [  -0.0000905800000000,  0.0000000100000000, -0.0000035200000000 ]  - [   0.0000705300000000,  0.0000000600000000, -0.0000041400000000 ]  - [   0.0000207800000000,  0.0000000000000000, -0.0001647700000000 ]  - [   0.0000206000000000,  0.0000000000000000,  0.0001709800000000 ]  - [  -0.0000005200000000,  0.0000000000000000, -0.0000346500000000 ]  - [  -0.0000010500000000,  0.0000000000000000,  0.0000409500000000 ]  - [   0.0029716300000000,  0.0000000000000000,  0.0030299200000000 ]  - [   0.0029947300000000,  0.0000000000000000, -0.0030544600000000 ]  - [   0.0000117400000000,  0.0000000000000000,  0.0001238500000000 ]  - [   0.0000091500000000,  0.0000000000000000, -0.0001192600000000 ]  - [  -0.0042272700000000,  0.0000000000000000, -0.0000060000000000 ]  - [   0.0025743900000000,  0.0000000000000000,  0.0000038200000000 ]  - [  -0.0008055200000000,  0.0000000000000000, -0.0000004100000000 ]  - [   0.0007588300000000,  0.0000000000000000,  0.0000005700000000 ]  - [  -0.0022902700000000,  0.0000000000000000,  0.0000122300000000 ]  - [   0.0007335200000000,  0.0000000000000000, -0.0000030900000000 ]  - [  -0.0003352600000000,  0.0000000000000000,  0.0000028300000000 ]  - [   0.0002972100000000,  0.0000000000000000, -0.0000020200000000 ]  - [   0.0003399500000000,  0.0012799200000000, -0.0014320600000000 ]  - [   0.0003393800000000, -0.0012837000000000,  0.0014364500000000 ]  - [   0.0003399500000000, -0.0012799200000000, -0.0014320600000000 ]  - [   0.0003393800000000,  0.0012837000000000,  0.0014364500000000 ]  - [   0.0003853300000000,  0.0005212000000000,  0.0005625100000000 ]  - [   0.0003762700000000, -0.0005213700000000, -0.0005607700000000 ]  - [   0.0003853300000000, -0.0005212000000000,  0.0005625100000000 ]  - [   0.0003762700000000,  0.0005213700000000, -0.0005607700000000 ]  - [   0.0083653400000000,  0.0000000000000000, -0.0111468300000000 ]  - [   0.0084560700000000,  0.0000000000000000,  0.0106881200000000 ]  - [   0.0000934700000000,  0.0000000000000000, -0.0004779800000000 ]  - [   0.0000899100000000,  0.0000000000000000, -0.0000922100000000 ]  - [   0.0001311200000000,  0.0000000000000000, -0.0001702100000000 ]  - [   0.0001262700000000,  0.0000000000000000, -0.0003956000000000 ]  - [  -0.0000223100000000,  0.0000000000000000, -0.0002628400000000 ]  - [  -0.0000245500000000,  0.0000000000000000, -0.0003023400000000 ]  - [  -0.0009474500000000, -0.0000006800000000,  0.0002856700000000 ]  - [   0.0008338500000000, -0.0000014300000000,  0.0002848500000000 ]  - [  -0.0009474500000000,  0.0000006800000000,  0.0002856700000000 ]  - [   0.0008338500000000,  0.0000014300000000,  0.0002848500000000 ]  - [  -0.0045779700000000,  0.0000200800000000,  0.0003039400000000 ]  - [   0.0012892900000000, -0.0000021000000000,  0.0002826400000000 ]  - [  -0.0045779700000000, -0.0000200800000000,  0.0003039400000000 ]  - [   0.0012892900000000,  0.0000021000000000,  0.0002826400000000 ]  - [  -0.0002830600000000,  0.0000000000000000,  0.0033539000000000 ]  - [  -0.0000074400000000,  0.0000000000000000, -0.0034060100000000 ]  - [   0.0000048400000000,  0.0000000000000000,  0.0000372200000000 ]  - [   0.0000067100000000,  0.0000000000000000, -0.0001261000000000 ]  - [  -0.0000128600000000,  0.0000000000000000, -0.0000675400000000 ]  - [  -0.0000126600000000,  0.0000000000000000, -0.0000257700000000 ]  - [   0.0000021900000000,  0.0000000000000000, -0.0000601200000000 ]  - [   0.0000024400000000,  0.0000000000000000, -0.0000352100000000 ]  - [   0.0001808900000000,  0.0009902300000000, -0.0030420000000000 ]  - [  -0.0026349600000000, -0.0018720800000000,  0.0011603500000000 ]  - [  -0.0004063100000000, -0.0009264200000000, -0.0001881700000000 ]  - [  -0.0009161400000000, -0.0004493300000000,  0.0000966400000000 ]  - [  -0.0005654500000000, -0.0007283200000000,  0.0001691800000000 ]  - [  -0.0007599300000000, -0.0006236500000000, -0.0000794700000000 ]  - [  -0.0005636700000000, -0.0006992400000000, -0.0000094200000000 ]  - [  -0.0007257200000000, -0.0005527100000000, -0.0000922900000000 ]  - [   0.0014373400000000, -0.0022611100000000,  0.0029643000000000 ]  - [  -0.0013608100000000,  0.0005994900000000, -0.0012332400000000 ]  - [   0.0008700900000000, -0.0003518000000000,  0.0001188100000000 ]  - [   0.0003638400000000, -0.0008303300000000, -0.0001662400000000 ]  - [   0.0007117500000000, -0.0005502500000000, -0.0002410000000000 ]  - [   0.0005196800000000, -0.0006545300000000,  0.0000106300000000 ]  - [   0.0007122100000000, -0.0005776500000000, -0.0000629200000000 ]  - [   0.0005530700000000, -0.0007239800000000,  0.0000218000000000 ]  - [   0.0001808900000000, -0.0009902300000000, -0.0030420000000000 ]  - [  -0.0026349600000000,  0.0018720800000000,  0.0011603500000000 ]  - [  -0.0004063100000000,  0.0009264200000000, -0.0001881700000000 ]  - [  -0.0009161400000000,  0.0004493300000000,  0.0000966400000000 ]  - [  -0.0005654500000000,  0.0007283200000000,  0.0001691800000000 ]  - [  -0.0007599300000000,  0.0006236500000000, -0.0000794700000000 ]  - [  -0.0005636700000000,  0.0006992400000000, -0.0000094200000000 ]  - [  -0.0007257200000000,  0.0005527100000000, -0.0000922900000000 ]  - [   0.0014373400000000,  0.0022611100000000,  0.0029643000000000 ]  - [  -0.0013608100000000, -0.0005994900000000, -0.0012332400000000 ]  - [   0.0008700900000000,  0.0003518000000000,  0.0001188100000000 ]  - [   0.0003638400000000,  0.0008303300000000, -0.0001662400000000 ]  - [   0.0007117500000000,  0.0005502500000000, -0.0002410000000000 ]  - [   0.0005196800000000,  0.0006545300000000,  0.0000106300000000 ]  - [   0.0007122100000000,  0.0005776500000000, -0.0000629200000000 ]  - [   0.0005530700000000,  0.0007239800000000,  0.0000218000000000 ]  - [  -0.0000819400000000, -0.0005575400000000,  0.0005564600000000 ]  - [  -0.0011122300000000, -0.0006765100000000, -0.0003195900000000 ]  - [  -0.0002484800000000, -0.0006864700000000,  0.0002871200000000 ]  - [  -0.0010755100000000, -0.0005705200000000, -0.0002444000000000 ]  - [   0.0009081700000000,  0.0011849600000000, -0.0019181900000000 ]  - [  -0.0014592700000000, -0.0010374100000000,  0.0003192200000000 ]  - [  -0.0001829400000000, -0.0008433200000000,  0.0001903200000000 ]  - [  -0.0009451200000000, -0.0006109300000000,  0.0000164000000000 ]  - [   0.0011961400000000, -0.0007208100000000, -0.0004891300000000 ]  - [   0.0001655000000000, -0.0006017800000000,  0.0003871100000000 ]  - [   0.0010298900000000, -0.0005911400000000, -0.0002177400000000 ]  - [   0.0002028900000000, -0.0007080300000000,  0.0003140300000000 ]  - [   0.0022053000000000, -0.0024596700000000,  0.0019796200000000 ]  - [  -0.0001813000000000, -0.0002420400000000, -0.0002460300000000 ]  - [   0.0010999300000000, -0.0004396800000000, -0.0001245600000000 ]  - [   0.0003304500000000, -0.0006657100000000,  0.0000546300000000 ]  - [  -0.0000819400000000,  0.0005575400000000,  0.0005564600000000 ]  - [  -0.0011122300000000,  0.0006765100000000, -0.0003195900000000 ]  - [  -0.0002484800000000,  0.0006864700000000,  0.0002871200000000 ]  - [  -0.0010755100000000,  0.0005705200000000, -0.0002444000000000 ]  - [   0.0009081700000000, -0.0011849600000000, -0.0019181900000000 ]  - [  -0.0014592700000000,  0.0010374100000000,  0.0003192200000000 ]  - 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