# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00b5f19f-443f-46f9-a0a5-5703fdce2803/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 KNaSmNbO5 / P4/nmm (129) / materials id 556438](https://mdr.nims.go.jp/datasets/b08c314d-8f4f-4d99-911d-2f5a157bc2fa)

## 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:  - [     5.677356050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.677356050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.276746700000000 ] # 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: [  0.000000000000000,  0.500000000000000,  0.241683650000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.758316350000000 ]    mass: 22.989769  - symbol: Sm # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.260248730000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.739751270000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.965076560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.766972560000000,  0.733027440000000,  0.666312330000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.266972560000000,  0.233027440000000,  0.333687670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.766972560000000,  0.266972560000000,  0.666312330000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.233027440000000,  0.266972560000000,  0.666312330000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.233027440000000,  0.733027440000000,  0.666312330000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.266972560000000,  0.766972560000000,  0.333687670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.733027440000000,  0.233027440000000,  0.333687670000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.034923440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.733027440000000,  0.766972560000000,  0.333687670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176138327628756,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.176138327628756,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120820418486408 ] # c*unit_cell:  lattice:  - [     5.677356050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.677356050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.276746700000000 ] # 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: [  0.000000000000000,  0.500000000000000,  0.241683650000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.758316350000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.260248730000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.739751270000000 ]    mass: 92.906380    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.965076560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.766972560000000,  0.733027440000000,  0.666312330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.266972560000000,  0.233027440000000,  0.333687670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.766972560000000,  0.266972560000000,  0.666312330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.233027440000000,  0.266972560000000,  0.666312330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.233027440000000,  0.733027440000000,  0.666312330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.266972560000000,  0.766972560000000,  0.333687670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.733027440000000,  0.233027440000000,  0.333687670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.034923440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.733027440000000,  0.766972560000000,  0.333687670000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.354712100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.354712100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.553493400000001 ] # 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: [  0.000000000000000,  0.250000000000000,  0.120841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.120841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.120841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.120841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.620841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.620841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.620841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.620841825000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.379158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.379158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.379158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.379158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.879158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.879158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.879158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.879158175000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Sm # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Nb # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.130124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.130124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.130124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.130124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.630124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.630124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.630124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.630124365000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.369875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.369875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.369875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.369875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.869875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.869875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.869875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.869875635000000 ]    mass: 92.906380    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.482538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.482538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.482538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.482538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.982538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.982538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.982538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.982538280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.383486280000000,  0.366513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.883486280000000,  0.366513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.383486280000000,  0.866513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.883486280000000,  0.866513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.383486280000000,  0.366513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.883486280000000,  0.366513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.383486280000000,  0.866513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.883486280000000,  0.866513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.133486280000000,  0.116513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.633486280000000,  0.116513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.133486280000000,  0.616513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.633486280000000,  0.616513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.133486280000000,  0.116513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.633486280000000,  0.116513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.133486280000000,  0.616513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.633486280000000,  0.616513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.383486280000000,  0.133486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.883486280000000,  0.133486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.383486280000000,  0.633486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.883486280000000,  0.633486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.383486280000000,  0.133486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.883486280000000,  0.133486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.383486280000000,  0.633486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.883486280000000,  0.633486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.116513720000000,  0.133486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.616513720000000,  0.133486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.116513720000000,  0.633486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.616513720000000,  0.633486280000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.116513720000000,  0.133486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.616513720000000,  0.133486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.116513720000000,  0.633486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.616513720000000,  0.633486280000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.116513720000000,  0.366513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.616513720000000,  0.366513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.116513720000000,  0.866513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.616513720000000,  0.866513720000000,  0.333156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.116513720000000,  0.366513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.616513720000000,  0.366513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.116513720000000,  0.866513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.616513720000000,  0.866513720000000,  0.833156165000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.133486280000000,  0.383486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.633486280000000,  0.383486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.133486280000000,  0.883486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.633486280000000,  0.883486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.133486280000000,  0.383486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.633486280000000,  0.383486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.133486280000000,  0.883486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.633486280000000,  0.883486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.366513720000000,  0.116513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.866513720000000,  0.116513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.366513720000000,  0.616513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.866513720000000,  0.616513720000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.366513720000000,  0.116513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.866513720000000,  0.116513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.366513720000000,  0.616513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.866513720000000,  0.616513720000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.250000000000000,  0.000000000000000,  0.017461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.750000000000000,  0.000000000000000,  0.017461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.250000000000000,  0.500000000000000,  0.017461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.750000000000000,  0.500000000000000,  0.017461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.250000000000000,  0.000000000000000,  0.517461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.750000000000000,  0.000000000000000,  0.517461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.250000000000000,  0.500000000000000,  0.517461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.750000000000000,  0.500000000000000,  0.517461720000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.366513720000000,  0.383486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.866513720000000,  0.383486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.366513720000000,  0.883486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.866513720000000,  0.883486280000000,  0.166843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.366513720000000,  0.383486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.866513720000000,  0.383486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.366513720000000,  0.883486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.866513720000000,  0.883486280000000,  0.666843835000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.191636270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.191636270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.332580270000000 ]- # 2 (K)  - [  1.191636270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.191636270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.332580270000000 ]- # 3 (Na)  - [  1.230971780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.230971780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.203609490000000 ]- # 4 (Na)  - [  1.230971780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.230971780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.203609490000000 ]- # 5 (Sm)  - [  4.058577210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.058577210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.366412250000000 ]- # 6 (Sm)  - [  4.058577210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.058577210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.366412250000000 ]- # 7 (Nb)  - [  4.680203040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.680203040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.205531770000000 ]- # 8 (Nb)  - [  4.680203040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.680203040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.205531770000000 ]- # 9 (O)  - [ -1.082680280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.082680280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.229263480000000 ]- # 10 (O)  - [ -2.519677000000000,  0.286822890000000, -0.670908470000000 ]  - [  0.286822890000000, -2.519677000000000,  0.670908470000000 ]  - [ -0.313795880000000,  0.313795880000000, -1.469717580000000 ]- # 11 (O)  - [ -2.519677000000000,  0.286822890000000,  0.670908470000000 ]  - [  0.286822890000000, -2.519677000000000, -0.670908470000000 ]  - [  0.313795880000000, -0.313795880000000, -1.469717580000000 ]- # 12 (O)  - [ -2.519677000000000, -0.286822890000000, -0.670908470000000 ]  - [ -0.286822890000000, -2.519677000000000, -0.670908470000000 ]  - [ -0.313795880000000, -0.313795880000000, -1.469717580000000 ]- # 13 (O)  - [ -2.519677000000000,  0.286822890000000,  0.670908470000000 ]  - [  0.286822890000000, -2.519677000000000, -0.670908470000000 ]  - [  0.313795880000000, -0.313795880000000, -1.469717580000000 ]- # 14 (O)  - [ -2.519677000000000, -0.286822890000000,  0.670908470000000 ]  - [ -0.286822890000000, -2.519677000000000,  0.670908470000000 ]  - [  0.313795880000000,  0.313795880000000, -1.469717580000000 ]- # 15 (O)  - [ -2.519677000000000, -0.286822890000000,  0.670908470000000 ]  - [ -0.286822890000000, -2.519677000000000,  0.670908470000000 ]  - [  0.313795880000000,  0.313795880000000, -1.469717580000000 ]- # 16 (O)  - [ -2.519677000000000, -0.286822890000000, -0.670908470000000 ]  - [ -0.286822890000000, -2.519677000000000, -0.670908470000000 ]  - [ -0.313795880000000, -0.313795880000000, -1.469717580000000 ]- # 17 (O)  - [ -1.082680280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.082680280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.229263480000000 ]- # 18 (O)  - [ -2.519677000000000,  0.286822890000000, -0.670908470000000 ]  - [  0.286822890000000, -2.519677000000000,  0.670908470000000 ]  - [ -0.313795880000000,  0.313795880000000, -1.469717580000000 ]dielectric_constant:  - [  3.736475810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.736475810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.463077720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0239616400000000,  0.0000000000000000,  0.0001076800000000 ]  - [   0.0015513500000000,  0.0000000000000000,  0.0000001700000000 ]  - [  -0.0002679200000000,  0.0000000000000000,  0.0000014100000000 ]  - [   0.0002668000000000,  0.0000000000000000,  0.0000006600000000 ]  - [  -0.0000993000000000,  0.0000000000000000, -0.0000010800000000 ]  - [   0.0000825400000000,  0.0000000000000000, -0.0000005200000000 ]  - [  -0.0000487100000000,  0.0000000000000000, -0.0000007400000000 ]  - [   0.0000514400000000,  0.0000000000000000, -0.0000000900000000 ]  - [   0.0011298100000000,  0.0019745000000000, -0.0001626600000000 ]  - [   0.0011328400000000, -0.0019928600000000,  0.0001641700000000 ]  - [   0.0011298100000000, -0.0019745000000000, -0.0001626600000000 ]  - [   0.0011328400000000,  0.0019928600000000,  0.0001641700000000 ]  - [   0.0000044800000000,  0.0000201800000000,  0.0000083400000000 ]  - [   0.0000024500000000, -0.0000208400000000, -0.0000097100000000 ]  - [   0.0000044800000000, -0.0000201800000000,  0.0000083400000000 ]  - [   0.0000024500000000,  0.0000208400000000, -0.0000097100000000 ]  - [   0.0030415600000000,  0.0000000000000000, -0.0029145100000000 ]  - [   0.0030646600000000,  0.0000000000000000,  0.0032878600000000 ]  - [   0.0000043900000000,  0.0000000000000000,  0.0000378300000000 ]  - [   0.0000021700000000,  0.0000000000000000,  0.0002970400000000 ]  - [   0.0000170500000000,  0.0000000000000000,  0.0003273300000000 ]  - [   0.0000173700000000,  0.0000000000000000,  0.0000048700000000 ]  - [  -0.0000028800000000,  0.0000000000000000,  0.0002012800000000 ]  - [  -0.0000027600000000,  0.0000000000000000,  0.0001314300000000 ]  - [  -0.0000788000000000, -0.0000001200000000, -0.0001665400000000 ]  - [   0.0000643400000000,  0.0000001600000000, -0.0001671800000000 ]  - [  -0.0000788000000000,  0.0000001200000000, -0.0001665400000000 ]  - [   0.0000643400000000, -0.0000001600000000, -0.0001671800000000 ]  - [  -0.0015568200000000,  0.0000066400000000, -0.0001586200000000 ]  - [   0.0006775700000000, -0.0000006800000000, -0.0001650500000000 ]  - [  -0.0015568200000000, -0.0000066400000000, -0.0001586200000000 ]  - [   0.0006775700000000,  0.0000006800000000, -0.0001650500000000 ]  - [   0.0003619600000000,  0.0004850000000000, -0.0004999700000000 ]  - [   0.0003537800000000, -0.0004849100000000,  0.0004977500000000 ]  - [   0.0003619600000000, -0.0004850000000000, -0.0004999700000000 ]  - [   0.0003537800000000,  0.0004849100000000,  0.0004977500000000 ]  - [   0.0003152800000000,  0.0013102900000000,  0.0014729000000000 ]  - [   0.0003137900000000, -0.0013148800000000, -0.0014762500000000 ]  - [   0.0003152800000000, -0.0013102900000000,  0.0014729000000000 ]  - [   0.0003137900000000,  0.0013148800000000, -0.0014762500000000 ]  - [  -0.0020787500000000,  0.0000000000000000, -0.0000123300000000 ]  - [   0.0006568200000000,  0.0000000000000000,  0.0000019700000000 ]  - [  -0.0002720600000000,  0.0000000000000000, -0.0000029500000000 ]  - [   0.0002533000000000,  0.0000000000000000,  0.0000014600000000 ]  - [  -0.0041965200000000,  0.0000000000000000,  0.0000042900000000 ]  - [   0.0026779400000000,  0.0000000000000000, -0.0000032700000000 ]  - [  -0.0008011400000000,  0.0000000000000000,  0.0000005700000000 ]  - [   0.0007581300000000,  0.0000000000000000,  0.0000002800000000 ]  - [  -0.0045870000000000,  0.0000208900000000,  0.0000951100000000 ]  - [   0.0012598400000000, -0.0000011700000000,  0.0001193400000000 ]  - [  -0.0045870000000000, -0.0000208900000000,  0.0000951100000000 ]  - [   0.0012598400000000,  0.0000011700000000,  0.0001193400000000 ]  - [  -0.0009886300000000,  0.0000001600000000,  0.0001167500000000 ]  - [   0.0008620600000000, -0.0000007200000000,  0.0001128100000000 ]  - [  -0.0009886300000000, -0.0000001600000000,  0.0001167500000000 ]  - [   0.0008620600000000,  0.0000007200000000,  0.0001128100000000 ]  - [   0.0001396100000000,  0.0000000000000000, -0.0002240600000000 ]  - [   0.0001361600000000,  0.0000000000000000, -0.0000052800000000 ]  - [  -0.0000208700000000,  0.0000000000000000, -0.0001327000000000 ]  - [  -0.0000219900000000,  0.0000000000000000, -0.0000991300000000 ]  - [   0.0083203300000000,  0.0000000000000000,  0.0111819200000000 ]  - [   0.0084109300000000,  0.0000000000000000, -0.0115222200000000 ]  - [   0.0000900800000000,  0.0000000000000000,  0.0000924300000000 ]  - [   0.0000876000000000,  0.0000000000000000, -0.0003239600000000 ]  - [  -0.0000112800000000,  0.0000000000000000, -0.0001476600000000 ]  - [  -0.0000139000000000,  0.0000000000000000, -0.0001942500000000 ]  - [   0.0000037500000000,  0.0000000000000000, -0.0001416500000000 ]  - [   0.0000006400000000,  0.0000000000000000, -0.0001785200000000 ]  - [   0.0007964000000000,  0.0000000000000000, -0.0038110900000000 ]  - [   0.0011240600000000,  0.0000000000000000,  0.0034607400000000 ]  - [   0.0000067100000000,  0.0000000000000000, -0.0002263500000000 ]  - [   0.0000089900000000,  0.0000000000000000, -0.0000355900000000 ]  - [   0.0000602300000000,  0.0000839400000000, -0.0002622100000000 ]  - [  -0.0001131400000000, -0.0000092400000000, -0.0000039500000000 ]  - [   0.0000662700000000,  0.0000534400000000, -0.0000611000000000 ]  - [  -0.0000754900000000, -0.0000808600000000,  0.0000050900000000 ]  - [   0.0008730000000000, -0.0015885200000000,  0.0028818300000000 ]  - [  -0.0020289600000000,  0.0012769400000000, -0.0012393200000000 ]  - [   0.0002425100000000,  0.0002927900000000,  0.0001188600000000 ]  - [  -0.0002775700000000, -0.0002074700000000, -0.0001804200000000 ]  - [   0.0014916500000000, -0.0017887700000000,  0.0018816400000000 ]  - [  -0.0007784800000000,  0.0003878500000000, -0.0002082600000000 ]  - [   0.0004324100000000,  0.0001717000000000, -0.0000938800000000 ]  - [  -0.0002785200000000, -0.0000226900000000,  0.0000566700000000 ]  - [   0.0005708200000000, -0.0001087900000000, -0.0005443000000000 ]  - [  -0.0004756700000000,  0.0000493900000000,  0.0004427800000000 ]  - [   0.0003892300000000,  0.0000406600000000, -0.0002180800000000 ]  - [  -0.0004212600000000, -0.0000666800000000,  0.0003298000000000 ]  - [   0.0000602300000000, -0.0000839400000000, -0.0002622100000000 ]  - [  -0.0001131400000000,  0.0000092400000000, -0.0000039500000000 ]  - [   0.0000662700000000, -0.0000534400000000, -0.0000611000000000 ]  - [  -0.0000754900000000,  0.0000808600000000,  0.0000050900000000 ]  - [   0.0008730000000000,  0.0015885200000000,  0.0028818300000000 ]  - [  -0.0020289600000000, -0.0012769400000000, -0.0012393200000000 ]  - [   0.0002425100000000, -0.0002927900000000,  0.0001188600000000 ]  - [  -0.0002775700000000,  0.0002074700000000, -0.0001804200000000 ]  - [   0.0000553000000000,  0.0000865500000000,  0.0001789400000000 ]  - [  -0.0001161200000000, -0.0000055600000000, -0.0000851600000000 ]  - [   0.0000630800000000,  0.0000572100000000, -0.0000235400000000 ]  - [  -0.0000789200000000, -0.0000747600000000, -0.0000944700000000 ]  - [   0.0008490300000000, -0.0015803000000000, -0.0029608300000000 ]  - [  -0.0020406900000000,  0.0012870600000000,  0.0011579700000000 ]  - [   0.0002359500000000,  0.0003005600000000, -0.0002037800000000 ]  - [  -0.0002838200000000, -0.0001992700000000,  0.0000989700000000 ]  - [   0.0000553000000000, -0.0000865500000000,  0.0001789400000000 ]  - [  -0.0001161200000000,  0.0000055600000000, -0.0000851600000000 ]  - [   0.0000630800000000, -0.0000572100000000, -0.0000235400000000 ]  - [  -0.0000789200000000,  0.0000747600000000, -0.0000944700000000 ]  - [   0.0008490300000000,  0.0015803000000000, -0.0029608300000000 ]  - [  -0.0020406900000000, -0.0012870600000000,  0.0011579700000000 ]  - [   0.0002359500000000, -0.0003005600000000, -0.0002037800000000 ]  - [  -0.0002838200000000,  0.0001992700000000,  0.0000989700000000 ]  - [   0.0014916500000000,  0.0017887700000000,  0.0018816400000000 ]  - [  -0.0007784800000000, -0.0003878500000000, -0.0002082600000000 ]  - [   0.0004324100000000, -0.0001717000000000, -0.0000938800000000 ]  - [  -0.0002785200000000,  0.0000226900000000,  0.0000566700000000 ]  - [   0.0005708200000000,  0.0001087900000000, -0.0005443000000000 ]  - [  -0.0004756700000000, -0.0000493900000000,  0.0004427800000000 ]  - [   0.0003892300000000, -0.0000406600000000, -0.0002180800000000 ]  - [  -0.0004212600000000,  0.0000666800000000,  0.0003298000000000 ]  - [   0.0015064100000000,  0.0017795800000000, -0.0017835100000000 ]  - [  -0.0007827600000000, -0.0003916000000000,  0.0002946800000000 ]  - [   0.0004369200000000, -0.0001671000000000,  0.0001857700000000 ]  - [  -0.0002820000000000,  0.0000212900000000,  0.0000293900000000 ]  - [   0.0005639500000000,  0.0001023200000000,  0.0006335600000000 ]  - [  -0.0004801300000000, -0.0000551500000000, -0.0003536100000000 ]  - 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