# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af7dbd27-253b-4372-821a-28fd65440d4f/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 KNaSmTaO5 / P4/nmm (129) / materials id 861957](https://mdr.nims.go.jp/datasets/15efaaa2-21a0-484a-a1dc-f8455df339bd)

## 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:  - [     5.676485830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.676485830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.247378019999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.241119540000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.758880460000000 ]    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: Ta # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.261150370000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.738849630000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.036288660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.268031670000000,  0.768031670000000,  0.332923280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.731968330000000,  0.768031670000000,  0.332923280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.268031670000000,  0.231968330000000,  0.332923280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.731968330000000,  0.231968330000000,  0.332923280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.768031670000000,  0.268031670000000,  0.667076720000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.231968330000000,  0.268031670000000,  0.667076720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.768031670000000,  0.731968330000000,  0.667076720000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.231968330000000,  0.731968330000000,  0.667076720000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.963711340000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176165330091205,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.176165330091205,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121250656581399 ] # c*unit_cell:  lattice:  - [     5.676485830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.676485830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.247378019999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.241119540000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.758880460000000 ]    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: Ta # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.261150370000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.738849630000000 ]    mass: 180.947880    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.036288660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.268031670000000,  0.768031670000000,  0.332923280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.731968330000000,  0.768031670000000,  0.332923280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.268031670000000,  0.231968330000000,  0.332923280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.731968330000000,  0.231968330000000,  0.332923280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.768031670000000,  0.268031670000000,  0.667076720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.231968330000000,  0.268031670000000,  0.667076720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.768031670000000,  0.731968330000000,  0.667076720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.231968330000000,  0.731968330000000,  0.667076720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.963711340000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.352971660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.352971660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.494756039999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.120559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.120559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.120559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.120559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.620559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.620559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.620559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.620559770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.379440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.379440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.379440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.379440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.879440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.879440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.879440230000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.879440230000000 ]    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: Ta # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.130575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.130575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.130575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.130575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.630575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.630575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.630575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.630575185000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.369424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.369424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.369424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.369424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.869424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.869424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.869424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.869424815000000 ]    mass: 180.947880    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.018144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.018144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.018144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.018144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.518144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.518144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.518144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.518144330000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.134015835000000,  0.384015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.634015835000000,  0.384015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.134015835000000,  0.884015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.634015835000000,  0.884015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.134015835000000,  0.384015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.634015835000000,  0.384015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.134015835000000,  0.884015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.634015835000000,  0.884015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.365984165000000,  0.384015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.865984165000000,  0.384015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.365984165000000,  0.884015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.865984165000000,  0.884015835000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.365984165000000,  0.384015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.865984165000000,  0.384015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.365984165000000,  0.884015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.865984165000000,  0.884015835000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.134015835000000,  0.115984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.634015835000000,  0.115984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.134015835000000,  0.615984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.634015835000000,  0.615984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.134015835000000,  0.115984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.634015835000000,  0.115984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.134015835000000,  0.615984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.634015835000000,  0.615984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.365984165000000,  0.115984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.865984165000000,  0.115984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.365984165000000,  0.615984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.865984165000000,  0.615984165000000,  0.166461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.365984165000000,  0.115984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.865984165000000,  0.115984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.365984165000000,  0.615984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.865984165000000,  0.615984165000000,  0.666461640000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.384015835000000,  0.134015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.884015835000000,  0.134015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.384015835000000,  0.634015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.884015835000000,  0.634015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.384015835000000,  0.134015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.884015835000000,  0.134015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.384015835000000,  0.634015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.884015835000000,  0.634015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.115984165000000,  0.134015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.615984165000000,  0.134015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.115984165000000,  0.634015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.615984165000000,  0.634015835000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.115984165000000,  0.134015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.615984165000000,  0.134015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.115984165000000,  0.634015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.615984165000000,  0.634015835000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.384015835000000,  0.365984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.884015835000000,  0.365984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.384015835000000,  0.865984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.884015835000000,  0.865984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.384015835000000,  0.365984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.884015835000000,  0.365984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.384015835000000,  0.865984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.884015835000000,  0.865984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.115984165000000,  0.365984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.615984165000000,  0.365984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.115984165000000,  0.865984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.615984165000000,  0.865984165000000,  0.333538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.115984165000000,  0.365984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.615984165000000,  0.365984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.115984165000000,  0.865984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.615984165000000,  0.865984165000000,  0.833538360000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.000000000000000,  0.250000000000000,  0.481855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.500000000000000,  0.250000000000000,  0.481855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.000000000000000,  0.750000000000000,  0.481855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.500000000000000,  0.750000000000000,  0.481855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.000000000000000,  0.250000000000000,  0.981855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.500000000000000,  0.250000000000000,  0.981855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.000000000000000,  0.750000000000000,  0.981855670000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.500000000000000,  0.750000000000000,  0.981855670000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.193517490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.193517490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.341644190000000 ]- # 2 (K)  - [  1.193517490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.193517490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.341644190000000 ]- # 3 (Na)  - [  1.197875680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.197875680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.190938360000000 ]- # 4 (Na)  - [  1.197875680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.197875680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.190938360000000 ]- # 5 (Sm)  - [  4.053177290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.053177290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.280746040000000 ]- # 6 (Sm)  - [  4.053177290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.053177290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.280746040000000 ]- # 7 (Ta)  - [  4.537343010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.537343010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.082316130000000 ]- # 8 (Ta)  - [  4.537343010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.537343010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.082316130000000 ]- # 9 (O)  - [ -1.082292820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.082292820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.087813590000000 ]- # 10 (O)  - [ -2.474905160000000, -0.238483190000000,  0.618606160000000 ]  - [ -0.238483190000000, -2.474905160000000,  0.618606160000000 ]  - [  0.302405840000000,  0.302405840000000, -1.451957780000000 ]- # 11 (O)  - [ -2.474905160000000,  0.238483190000000, -0.618606160000000 ]  - [  0.238483190000000, -2.474905160000000,  0.618606160000000 ]  - [ -0.302405840000000,  0.302405840000000, -1.451957780000000 ]- # 12 (O)  - [ -2.474905160000000,  0.238483190000000,  0.618606160000000 ]  - [  0.238483190000000, -2.474905160000000, -0.618606160000000 ]  - [  0.302405840000000, -0.302405840000000, -1.451957780000000 ]- # 13 (O)  - [ -2.474905160000000, -0.238483190000000, -0.618606160000000 ]  - [ -0.238483190000000, -2.474905160000000, -0.618606160000000 ]  - [ -0.302405840000000, -0.302405840000000, -1.451957780000000 ]- # 14 (O)  - [ -2.474905160000000, -0.238483190000000, -0.618606160000000 ]  - [ -0.238483190000000, -2.474905160000000, -0.618606160000000 ]  - [ -0.302405840000000, -0.302405840000000, -1.451957780000000 ]- # 15 (O)  - [ -2.474905160000000,  0.238483190000000,  0.618606160000000 ]  - [  0.238483190000000, -2.474905160000000, -0.618606160000000 ]  - [  0.302405840000000, -0.302405840000000, -1.451957780000000 ]- # 16 (O)  - [ -2.474905160000000,  0.238483190000000, -0.618606160000000 ]  - [  0.238483190000000, -2.474905160000000,  0.618606160000000 ]  - [ -0.302405840000000,  0.302405840000000, -1.451957780000000 ]- # 17 (O)  - [ -2.474905160000000, -0.238483190000000,  0.618606160000000 ]  - [ -0.238483190000000, -2.474905160000000,  0.618606160000000 ]  - [  0.302405840000000,  0.302405840000000, -1.451957780000000 ]- # 18 (O)  - [ -1.082292820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.082292820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.087813590000000 ]dielectric_constant:  - [  3.574423060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.574423060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.341122040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0242414700000000,  0.0000000000000000, -0.0001120900000000 ]  - [   0.0016500800000000,  0.0000000000000000, -0.0000004700000000 ]  - [  -0.0002820100000000,  0.0000000000000000, -0.0000008700000000 ]  - [   0.0002783000000000,  0.0000000000000000, -0.0000004300000000 ]  - [  -0.0001097200000000,  0.0000000000000000,  0.0000007800000000 ]  - [   0.0000915700000000,  0.0000000000000000,  0.0000005600000000 ]  - [  -0.0000544400000000,  0.0000000000000000,  0.0000001700000000 ]  - [   0.0000574200000000,  0.0000000000000000,  0.0000001500000000 ]  - [   0.0011362900000000,  0.0020370500000000, -0.0001555100000000 ]  - [   0.0011328400000000, -0.0020200000000000,  0.0001540200000000 ]  - [   0.0011362900000000, -0.0020370500000000, -0.0001555100000000 ]  - [   0.0011328400000000,  0.0020200000000000,  0.0001540200000000 ]  - [   0.0000040900000000,  0.0000220200000000,  0.0000096400000000 ]  - [   0.0000043700000000, -0.0000227700000000, -0.0000089000000000 ]  - [   0.0000040900000000, -0.0000220200000000,  0.0000096400000000 ]  - [   0.0000043700000000,  0.0000227700000000, -0.0000089000000000 ]  - [  -0.0015798500000000, -0.0000071600000000,  0.0007699400000000 ]  - [   0.0006696100000000,  0.0000006700000000,  0.0007767700000000 ]  - [  -0.0015798500000000,  0.0000071600000000,  0.0007699400000000 ]  - [   0.0006696100000000, -0.0000006700000000,  0.0007767700000000 ]  - [  -0.0000925300000000, -0.0000000100000000,  0.0007763200000000 ]  - [   0.0000695800000000,  0.0000004000000000,  0.0007755100000000 ]  - [  -0.0000925300000000,  0.0000000100000000,  0.0007763200000000 ]  - [   0.0000695800000000, -0.0000004000000000,  0.0007755100000000 ]  - [   0.0000222900000000,  0.0000000000000000, -0.0006085200000000 ]  - [   0.0000209500000000,  0.0000000000000000, -0.0009428600000000 ]  - [  -0.0000008100000000,  0.0000000000000000, -0.0007386300000000 ]  - [   0.0000011000000000,  0.0000000000000000, -0.0008159700000000 ]  - [   0.0031239200000000,  0.0000000000000000, -0.0039708300000000 ]  - [   0.0031012100000000,  0.0000000000000000,  0.0023840000000000 ]  - [   0.0000080600000000,  0.0000000000000000, -0.0009067100000000 ]  - [   0.0000107000000000,  0.0000000000000000, -0.0006465800000000 ]  - [  -0.0042606700000000,  0.0000000000000000, -0.0000040400000000 ]  - [   0.0026329000000000,  0.0000000000000000,  0.0000039000000000 ]  - [  -0.0008313400000000,  0.0000000000000000,  0.0000005000000000 ]  - [   0.0007812900000000,  0.0000000000000000,  0.0000018100000000 ]  - [  -0.0022840900000000,  0.0000000000000000,  0.0000118100000000 ]  - [   0.0007519900000000,  0.0000000000000000, -0.0000030900000000 ]  - [  -0.0003385200000000,  0.0000000000000000,  0.0000028300000000 ]  - [   0.0003005900000000,  0.0000000000000000, -0.0000021900000000 ]  - [   0.0003442800000000,  0.0013054900000000,  0.0014506800000000 ]  - [   0.0003457500000000, -0.0013018200000000, -0.0014455700000000 ]  - [   0.0003442800000000, -0.0013054900000000,  0.0014506800000000 ]  - [   0.0003457500000000,  0.0013018200000000, -0.0014455700000000 ]  - [   0.0003832700000000,  0.0005295100000000, -0.0005531900000000 ]  - [   0.0003916400000000, -0.0005297200000000,  0.0005537400000000 ]  - [   0.0003832700000000, -0.0005295100000000, -0.0005531900000000 ]  - [   0.0003916400000000,  0.0005297200000000,  0.0005537400000000 ]  - [   0.0085487100000000,  0.0000000000000000,  0.0110337500000000 ]  - [   0.0084572500000000,  0.0000000000000000, -0.0113227000000000 ]  - [   0.0000870000000000,  0.0000000000000000,  0.0000242700000000 ]  - [   0.0000966200000000,  0.0000000000000000, -0.0004215700000000 ]  - [   0.0001384500000000,  0.0000000000000000, -0.0003205600000000 ]  - [   0.0001360800000000,  0.0000000000000000, -0.0000705700000000 ]  - [  -0.0000184900000000,  0.0000000000000000, -0.0002202700000000 ]  - [  -0.0000205900000000,  0.0000000000000000, -0.0001791400000000 ]  - [  -0.0009898400000000, -0.0000085100000000,  0.0002000800000000 ]  - [   0.0008546800000000,  0.0000022500000000,  0.0002006800000000 ]  - [  -0.0009898400000000,  0.0000085100000000,  0.0002000800000000 ]  - [   0.0008546800000000, -0.0000022500000000,  0.0002006800000000 ]  - [  -0.0046550900000000, -0.0000215200000000,  0.0002206500000000 ]  - [   0.0013292700000000, -0.0000017100000000,  0.0001956900000000 ]  - [  -0.0046550900000000,  0.0000215200000000,  0.0002206500000000 ]  - [   0.0013292700000000,  0.0000017100000000,  0.0001956900000000 ]  - [   0.0010165700000000,  0.0000000000000000, -0.0026368600000000 ]  - [   0.0006926400000000,  0.0000000000000000,  0.0038170600000000 ]  - [   0.0000071600000000,  0.0000000000000000,  0.0004640800000000 ]  - [   0.0000065700000000,  0.0000000000000000,  0.0006622100000000 ]  - [  -0.0000143800000000,  0.0000000000000000,  0.0005930200000000 ]  - [  -0.0000147600000000,  0.0000000000000000,  0.0005281800000000 ]  - [   0.0000024500000000,  0.0000000000000000,  0.0005793500000000 ]  - [   0.0000023200000000,  0.0000000000000000,  0.0005512400000000 ]  - [  -0.0000197000000000, -0.0005615800000000, -0.0000090000000000 ]  - [  -0.0005520200000000, -0.0000692400000000,  0.0002983200000000 ]  - [   0.0005939900000000,  0.0013523600000000, -0.0028169100000000 ]  - [  -0.0022708600000000, -0.0014939400000000,  0.0013536700000000 ]  - [  -0.0001902000000000, -0.0003277800000000,  0.0001811600000000 ]  - [  -0.0003541500000000, -0.0001815600000000,  0.0001009800000000 ]  - [  -0.0001935600000000, -0.0003551000000000,  0.0003896100000000 ]  - [  -0.0003894200000000, -0.0002500600000000,  0.0001070700000000 ]  - [  -0.0000203600000000, -0.0004639800000000,  0.0000158700000000 ]  - [   0.0005074000000000,  0.0000317600000000,  0.0003214200000000 ]  - [  -0.0017427300000000,  0.0009675500000000, -0.0010426100000000 ]  - [   0.0011054200000000, -0.0018759000000000,  0.0031227400000000 ]  - [   0.0001767300000000, -0.0003496000000000,  0.0002114500000000 ]  - [   0.0003400200000000, -0.0002044500000000,  0.0001309300000000 ]  - [   0.0001399300000000, -0.0002764500000000,  0.0002049200000000 ]  - [   0.0003342200000000, -0.0001725700000000, -0.0000796200000000 ]  - [   0.0005939900000000, -0.0013523600000000, -0.0028169100000000 ]  - [  -0.0022708600000000,  0.0014939400000000,  0.0013536700000000 ]  - [  -0.0000197000000000,  0.0005615800000000, -0.0000090000000000 ]  - [  -0.0005520200000000,  0.0000692400000000,  0.0002983200000000 ]  - [  -0.0001935600000000,  0.0003551000000000,  0.0003896100000000 ]  - [  -0.0003894200000000,  0.0002500600000000,  0.0001070700000000 ]  - [  -0.0001902000000000,  0.0003277800000000,  0.0001811600000000 ]  - [  -0.0003541500000000,  0.0001815600000000,  0.0001009800000000 ]  - [  -0.0017427300000000, -0.0009675500000000, -0.0010426100000000 ]  - [   0.0011054200000000,  0.0018759000000000,  0.0031227400000000 ]  - [  -0.0000203600000000,  0.0004639800000000,  0.0000158700000000 ]  - [   0.0005074000000000, -0.0000317600000000,  0.0003214200000000 ]  - [   0.0001399300000000,  0.0002764500000000,  0.0002049200000000 ]  - [   0.0003342200000000,  0.0001725700000000, -0.0000796200000000 ]  - [   0.0001767300000000,  0.0003496000000000,  0.0002114500000000 ]  - [   0.0003400200000000,  0.0002044500000000,  0.0001309300000000 ]  - [  -0.0007465300000000, -0.0003129100000000, -0.0005404500000000 ]  - [   0.0003108500000000, -0.0001633300000000,  0.0004253200000000 ]  - [  -0.0006952900000000, -0.0001949700000000, -0.0004379500000000 ]  - [   0.0001231100000000, -0.0003150900000000,  0.0000995700000000 ]  - [  -0.0010992700000000, -0.0006670400000000,  0.0001282500000000 ]  - [   0.0012663600000000,  0.0015204400000000, -0.0020844900000000 ]  - [  -0.0005748200000000, -0.0002344000000000, -0.0001744200000000 ]  - [   0.0001935000000000, -0.0004675700000000, -0.0000027000000000 ]  - [   0.0008385800000000, -0.0003647300000000, -0.0007375700000000 ]  - [  -0.0002151900000000, -0.0002191000000000,  0.0002260900000000 ]  - [   0.0006550800000000, -0.0002174600000000, -0.0004145000000000 ]  - [  -0.0001657400000000, -0.0003331500000000,  0.0001247300000000 ]  - [   0.0018148900000000, -0.0020480000000000,  0.0017638600000000 ]  - [  -0.0005692900000000,  0.0001348000000000, -0.0004379500000000 ]  - [   0.0007297400000000, -0.0000675400000000, -0.0003136200000000 ]  - [  -0.0000445500000000, -0.0002953200000000, -0.0001377500000000 ]  - [  -0.0006952900000000,  0.0001949700000000, -0.0004379500000000 ]  - [   0.0001231100000000,  0.0003150900000000,  0.0000995700000000 ]  - [  -0.0007465300000000,  0.0003129100000000, -0.0005404500000000 ]  - [   0.0003108500000000,  0.0001633300000000,  0.0004253200000000 ]  - [  -0.0005748200000000,  0.0002344000000000, -0.0001744200000000 ]  - [   0.0001935000000000,  0.0004675700000000, -0.0000027000000000 ]  - 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