# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0f22728-1e13-4805-bdaf-ce073bd61cd0/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 KNaNdTaO5 / P4/nmm (129) / materials id 861607](https://mdr.nims.go.jp/datasets/7b6ec8f6-f4c0-43c5-9017-2eb367c78439)

## 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:  - [     5.721918970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.721918970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.261570550000000 ] # 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,  0.241157570000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758842430000000 ]    mass: 22.989769  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.258899920000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.741100080000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.034786590000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.769273870000000,  0.269273870000000,  0.329981600000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.230726130000000,  0.269273870000000,  0.329981600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.769273870000000,  0.730726130000000,  0.329981600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.230726130000000,  0.730726130000000,  0.329981600000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.269273870000000,  0.769273870000000,  0.670018400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.730726130000000,  0.769273870000000,  0.670018400000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.269273870000000,  0.230726130000000,  0.670018400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.730726130000000,  0.230726130000000,  0.670018400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.965213410000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174766543399687,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.174766543399687,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121042360402042 ] # c*unit_cell:  lattice:  - [     5.721918970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.721918970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.261570550000000 ] # 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,  0.241157570000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.758842430000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.258899920000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.741100080000000 ]    mass: 180.947880    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.034786590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.769273870000000,  0.269273870000000,  0.329981600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.230726130000000,  0.269273870000000,  0.329981600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.769273870000000,  0.730726130000000,  0.329981600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.230726130000000,  0.730726130000000,  0.329981600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.269273870000000,  0.769273870000000,  0.670018400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.730726130000000,  0.769273870000000,  0.670018400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.269273870000000,  0.230726130000000,  0.670018400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.730726130000000,  0.230726130000000,  0.670018400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.965213410000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.443837940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.443837940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.523141100000000 ] # 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,  0.120578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.120578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.120578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.120578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.620578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.620578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.620578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.620578785000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.379421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.379421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.379421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.379421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.879421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.879421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.879421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.879421215000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Nd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Ta # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.129449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.129449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.129449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.129449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.629449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.629449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.629449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.629449960000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.370550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.370550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.370550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.370550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.870550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.870550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.870550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.870550040000000 ]    mass: 180.947880    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.017393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.017393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.017393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.017393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.517393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.517393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.517393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.517393295000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.384636935000000,  0.134636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.884636935000000,  0.134636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.384636935000000,  0.634636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.884636935000000,  0.634636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.384636935000000,  0.134636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.884636935000000,  0.134636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.384636935000000,  0.634636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.884636935000000,  0.634636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.115363065000000,  0.134636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.615363065000000,  0.134636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.115363065000000,  0.634636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.615363065000000,  0.634636935000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.115363065000000,  0.134636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.615363065000000,  0.134636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.115363065000000,  0.634636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.615363065000000,  0.634636935000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.384636935000000,  0.365363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.884636935000000,  0.365363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.384636935000000,  0.865363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.884636935000000,  0.865363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.384636935000000,  0.365363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.884636935000000,  0.365363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.384636935000000,  0.865363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.884636935000000,  0.865363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.115363065000000,  0.365363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.615363065000000,  0.365363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.115363065000000,  0.865363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.615363065000000,  0.865363065000000,  0.164990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.115363065000000,  0.365363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.615363065000000,  0.365363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.115363065000000,  0.865363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.615363065000000,  0.865363065000000,  0.664990800000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.134636935000000,  0.384636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.634636935000000,  0.384636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.134636935000000,  0.884636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.634636935000000,  0.884636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.134636935000000,  0.384636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.634636935000000,  0.384636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.134636935000000,  0.884636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.634636935000000,  0.884636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.365363065000000,  0.384636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.865363065000000,  0.384636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.365363065000000,  0.884636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.865363065000000,  0.884636935000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.365363065000000,  0.384636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.865363065000000,  0.384636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.365363065000000,  0.884636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.865363065000000,  0.884636935000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.134636935000000,  0.115363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.634636935000000,  0.115363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.134636935000000,  0.615363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.634636935000000,  0.615363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.134636935000000,  0.115363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.634636935000000,  0.115363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.134636935000000,  0.615363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.634636935000000,  0.615363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.365363065000000,  0.115363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.865363065000000,  0.115363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.365363065000000,  0.615363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.865363065000000,  0.615363065000000,  0.335009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.365363065000000,  0.115363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.865363065000000,  0.115363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.365363065000000,  0.615363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.865363065000000,  0.615363065000000,  0.835009200000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.482606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.482606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.482606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.482606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.982606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.982606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.982606705000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.982606705000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.195971720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.195971720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.356336790000000 ]- # 2 (K)  - [  1.195971720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.195971720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.356336790000000 ]- # 3 (Na)  - [  1.208321860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.208321860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201776590000000 ]- # 4 (Na)  - [  1.208321860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.208321860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201776590000000 ]- # 5 (Nd)  - [  4.075994960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.075994960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.304068440000000 ]- # 6 (Nd)  - [  4.075994960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.075994960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.304068440000000 ]- # 7 (Ta)  - [  4.534756150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.534756150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.001381370000000 ]- # 8 (Ta)  - [  4.534756150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.534756150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.001381370000000 ]- # 9 (O)  - [ -1.067225100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.067225100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.056133440000000 ]- # 10 (O)  - [ -2.486954900000000, -0.240385830000000,  0.613195790000000 ]  - [ -0.240385830000000, -2.486954900000000,  0.613195790000000 ]  - [  0.306405710000000,  0.306405710000000, -1.451857440000000 ]- # 11 (O)  - [ -2.486954900000000,  0.240385830000000, -0.613195790000000 ]  - [  0.240385830000000, -2.486954900000000,  0.613195790000000 ]  - [ -0.306405710000000,  0.306405710000000, -1.451857440000000 ]- # 12 (O)  - [ -2.486954900000000,  0.240385830000000,  0.613195790000000 ]  - [  0.240385830000000, -2.486954900000000, -0.613195790000000 ]  - [  0.306405710000000, -0.306405710000000, -1.451857440000000 ]- # 13 (O)  - [ -2.486954900000000, -0.240385830000000, -0.613195790000000 ]  - [ -0.240385830000000, -2.486954900000000, -0.613195790000000 ]  - [ -0.306405710000000, -0.306405710000000, -1.451857440000000 ]- # 14 (O)  - [ -2.486954900000000, -0.240385830000000, -0.613195790000000 ]  - [ -0.240385830000000, -2.486954900000000, -0.613195790000000 ]  - [ -0.306405710000000, -0.306405710000000, -1.451857440000000 ]- # 15 (O)  - [ -2.486954900000000,  0.240385830000000,  0.613195790000000 ]  - [  0.240385830000000, -2.486954900000000, -0.613195790000000 ]  - [  0.306405710000000, -0.306405710000000, -1.451857440000000 ]- # 16 (O)  - [ -2.486954900000000,  0.240385830000000, -0.613195790000000 ]  - [  0.240385830000000, -2.486954900000000,  0.613195790000000 ]  - [ -0.306405710000000,  0.306405710000000, -1.451857440000000 ]- # 17 (O)  - [ -2.486954900000000, -0.240385830000000,  0.613195790000000 ]  - [ -0.240385830000000, -2.486954900000000,  0.613195790000000 ]  - [  0.306405710000000,  0.306405710000000, -1.451857440000000 ]- # 18 (O)  - [ -1.067225100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.067225100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.056133440000000 ]dielectric_constant:  - [  3.589643320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.589643320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.338491810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0224597400000000,  0.0000000000000000, -0.0001042200000000 ]  - [   0.0016153600000000,  0.0000000000000000,  0.0000002600000000 ]  - [  -0.0002712300000000,  0.0000000000000000, -0.0000010300000000 ]  - [   0.0002679900000000,  0.0000000000000000, -0.0000001400000000 ]  - [  -0.0001067700000000,  0.0000000000000000,  0.0000006400000000 ]  - [   0.0000880100000000,  0.0000000000000000,  0.0000004300000000 ]  - [  -0.0000549700000000,  0.0000000000000000,  0.0000005700000000 ]  - [   0.0000580100000000,  0.0000000000000000,  0.0000006000000000 ]  - [   0.0010787500000000,  0.0019421700000000,  0.0001555200000000 ]  - [   0.0010814100000000, -0.0019565700000000, -0.0001565800000000 ]  - [   0.0010787500000000, -0.0019421700000000,  0.0001555200000000 ]  - [   0.0010814100000000,  0.0019565700000000, -0.0001565800000000 ]  - [   0.0000034300000000,  0.0000197400000000, -0.0000091500000000 ]  - [   0.0000037600000000, -0.0000215800000000,  0.0000099600000000 ]  - [   0.0000034300000000, -0.0000197400000000, -0.0000091500000000 ]  - [   0.0000037600000000,  0.0000215800000000,  0.0000099600000000 ]  - [  -0.0015374800000000,  0.0000067600000000,  0.0001144900000000 ]  - [   0.0006575000000000, -0.0000003100000000,  0.0001189900000000 ]  - [  -0.0015374800000000, -0.0000067600000000,  0.0001144900000000 ]  - [   0.0006575000000000,  0.0000003100000000,  0.0001189900000000 ]  - [  -0.0000909600000000, -0.0000001400000000,  0.0001197100000000 ]  - [   0.0000707400000000, -0.0000002900000000,  0.0001185300000000 ]  - [  -0.0000909600000000,  0.0000001400000000,  0.0001197100000000 ]  - [   0.0000707400000000,  0.0000002900000000,  0.0001185300000000 ]  - [   0.0000213300000000,  0.0000000000000000, -0.0002875700000000 ]  - [   0.0000207900000000,  0.0000000000000000,  0.0000493100000000 ]  - [  -0.0000005700000000,  0.0000000000000000, -0.0001574200000000 ]  - [  -0.0000007800000000,  0.0000000000000000, -0.0000813400000000 ]  - [   0.0030172200000000,  0.0000000000000000,  0.0029558500000000 ]  - [   0.0030404300000000,  0.0000000000000000, -0.0032241000000000 ]  - [   0.0000105900000000,  0.0000000000000000,  0.0000056400000000 ]  - [   0.0000082600000000,  0.0000000000000000, -0.0002436800000000 ]  - [  -0.0042456100000000,  0.0000000000000000, -0.0000056500000000 ]  - [   0.0025992400000000,  0.0000000000000000,  0.0000038300000000 ]  - [  -0.0008137000000000,  0.0000000000000000, -0.0000001000000000 ]  - [   0.0007667600000000,  0.0000000000000000,  0.0000009300000000 ]  - [  -0.0022916600000000,  0.0000000000000000,  0.0000129700000000 ]  - [   0.0007414000000000,  0.0000000000000000, -0.0000040000000000 ]  - [  -0.0003352900000000,  0.0000000000000000,  0.0000028000000000 ]  - [   0.0002982200000000,  0.0000000000000000, -0.0000033200000000 ]  - [   0.0003431200000000,  0.0012905400000000, -0.0014386700000000 ]  - [   0.0003418700000000, -0.0012938700000000,  0.0014422200000000 ]  - [   0.0003431200000000, -0.0012905400000000, -0.0014386700000000 ]  - [   0.0003418700000000,  0.0012938700000000,  0.0014422200000000 ]  - [   0.0003875300000000,  0.0005247200000000,  0.0005597300000000 ]  - [   0.0003800300000000, -0.0005256000000000, -0.0005580100000000 ]  - [   0.0003875300000000, -0.0005247200000000,  0.0005597300000000 ]  - [   0.0003800300000000,  0.0005256000000000, -0.0005580100000000 ]  - [   0.0084029200000000,  0.0000000000000000, -0.0111325200000000 ]  - [   0.0084946400000000,  0.0000000000000000,  0.0109005400000000 ]  - [   0.0000936300000000,  0.0000000000000000, -0.0003772800000000 ]  - [   0.0000896700000000,  0.0000000000000000,  0.0000293500000000 ]  - [   0.0001362100000000,  0.0000000000000000, -0.0000553800000000 ]  - [   0.0001330900000000,  0.0000000000000000, -0.0002899400000000 ]  - [  -0.0000230000000000,  0.0000000000000000, -0.0001498500000000 ]  - [  -0.0000235300000000,  0.0000000000000000, -0.0001903600000000 ]  - [  -0.0009634500000000, -0.0000007200000000,  0.0001740900000000 ]  - [   0.0008421300000000, -0.0000012100000000,  0.0001733200000000 ]  - [  -0.0009634500000000,  0.0000007200000000,  0.0001740900000000 ]  - [   0.0008421300000000,  0.0000012100000000,  0.0001733200000000 ]  - [  -0.0046046000000000,  0.0000193400000000,  0.0001936000000000 ]  - [   0.0013017500000000, -0.0000018100000000,  0.0001699500000000 ]  - [  -0.0046046000000000, -0.0000193400000000,  0.0001936000000000 ]  - [   0.0013017500000000,  0.0000018100000000,  0.0001699500000000 ]  - [   0.0000588400000000,  0.0000000000000000,  0.0030263100000000 ]  - [   0.0003533300000000,  0.0000000000000000, -0.0036254300000000 ]  - [   0.0000048300000000,  0.0000000000000000, -0.0002273100000000 ]  - [   0.0000071500000000,  0.0000000000000000, -0.0003996100000000 ]  - [  -0.0000134800000000,  0.0000000000000000, -0.0003399000000000 ]  - [  -0.0000135000000000,  0.0000000000000000, -0.0002885900000000 ]  - [   0.0000021400000000,  0.0000000000000000, -0.0003320600000000 ]  - [   0.0000020500000000,  0.0000000000000000, -0.0003090300000000 ]  - [   0.0002273100000000,  0.0010179100000000, -0.0030812700000000 ]  - [  -0.0026049400000000, -0.0018370300000000,  0.0011106300000000 ]  - [  -0.0003709200000000, -0.0008982300000000, -0.0002425100000000 ]  - [  -0.0008886100000000, -0.0004165900000000,  0.0000498500000000 ]  - [  -0.0005357300000000, -0.0006995800000000,  0.0001288400000000 ]  - [  -0.0007310500000000, -0.0005931600000000, -0.0001311500000000 ]  - [  -0.0005310200000000, -0.0006674900000000, -0.0000603400000000 ]  - [  -0.0006936800000000, -0.0005188300000000, -0.0001422800000000 ]  - [   0.0014193000000000, -0.0022237200000000,  0.0029032400000000 ]  - [  -0.0013949800000000,  0.0006295300000000, -0.0012847500000000 ]  - [   0.0008431200000000, -0.0003181400000000,  0.0000730800000000 ]  - [   0.0003289500000000, -0.0008025100000000, -0.0002210400000000 ]  - [   0.0006788500000000, -0.0005185700000000, -0.0003032000000000 ]  - [   0.0004865500000000, -0.0006225700000000, -0.0000390100000000 ]  - [   0.0006806300000000, -0.0005457000000000, -0.0001133300000000 ]  - [   0.0005202100000000, -0.0006911700000000, -0.0000292600000000 ]  - [   0.0002273100000000, -0.0010179100000000, -0.0030812700000000 ]  - [  -0.0026049400000000,  0.0018370300000000,  0.0011106300000000 ]  - [  -0.0003709200000000,  0.0008982300000000, -0.0002425100000000 ]  - [  -0.0008886100000000,  0.0004165900000000,  0.0000498500000000 ]  - [  -0.0005357300000000,  0.0006995800000000,  0.0001288400000000 ]  - [  -0.0007310500000000,  0.0005931600000000, -0.0001311500000000 ]  - [  -0.0005310200000000,  0.0006674900000000, -0.0000603400000000 ]  - [  -0.0006936800000000,  0.0005188300000000, -0.0001422800000000 ]  - [   0.0014193000000000,  0.0022237200000000,  0.0029032400000000 ]  - [  -0.0013949800000000, -0.0006295300000000, -0.0012847500000000 ]  - [   0.0008431200000000,  0.0003181400000000,  0.0000730800000000 ]  - [   0.0003289500000000,  0.0008025100000000, -0.0002210400000000 ]  - [   0.0006788500000000,  0.0005185700000000, -0.0003032000000000 ]  - [   0.0004865500000000,  0.0006225700000000, -0.0000390100000000 ]  - [   0.0006806300000000,  0.0005457000000000, -0.0001133300000000 ]  - [   0.0005202100000000,  0.0006911700000000, -0.0000292600000000 ]  - [  -0.0000439100000000, -0.0005202700000000,  0.0006282800000000 ]  - [  -0.0010837000000000, -0.0006483800000000, -0.0002800600000000 ]  - [  -0.0002174500000000, -0.0006559400000000,  0.0003398400000000 ]  - [  -0.0010427300000000, -0.0005376200000000, -0.0001949600000000 ]  - [   0.0009327800000000,  0.0012019200000000, -0.0018602200000000 ]  - [  -0.0014320400000000, -0.0010065200000000,  0.0003711400000000 ]  - [  -0.0001502400000000, -0.0008104600000000,  0.0002403800000000 ]  - 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