# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e04f73ba-0ec6-4d6e-9d3d-1556d86f9b92/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 TbCl3 / Cmcm (63) / materials id 23293](https://mdr.nims.go.jp/datasets/0f48f612-5073-4382-9594-707a92e8e7ea)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     1.885838360000000,    -6.206237585000000,     0.000000000000000 ] # a  - [     1.885838360000000,     6.206237585000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.383390270000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.846734180000000,  0.153265820000000,  0.066628560000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.153265820000000,  0.846734180000000,  0.933371440000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.407858370000000,  0.592141630000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.592141630000000,  0.407858370000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.846734180000000,  0.153265820000000,  0.433371440000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.153265820000000,  0.846734180000000,  0.566628560000000 ]    mass: 35.453000  - symbol: Tb # 7    coordinates: [  0.241215770000000,  0.758784230000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 8    coordinates: [  0.758784230000000,  0.241215770000000,  0.750000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.265134070133137,    -0.080564108794104,     0.000000000000000 ] # a*  - [     0.265134070133137,     0.080564108794104,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.119283484102906 ] # c*unit_cell:  lattice:  - [     3.771676720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.412475170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.383390270000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.653265820000000,  0.066628560000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.000000000000000,  0.846734180000000,  0.933371440000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.592141630000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.907858370000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.653265820000000,  0.433371440000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.846734180000000,  0.566628560000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.153265820000000,  0.066628560000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.346734180000000,  0.933371440000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.092141630000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.407858370000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.000000000000000,  0.153265820000000,  0.433371440000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.346734180000000,  0.566628560000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Tb # 13    coordinates: [  0.000000000000000,  0.758784230000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 13  - symbol: Tb # 14    coordinates: [  0.500000000000000,  0.741215770000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 14  - symbol: Tb # 15    coordinates: [  0.500000000000000,  0.258784230000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 13  - symbol: Tb # 16    coordinates: [  0.000000000000000,  0.241215770000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 14supercell:  lattice:  - [    15.086706879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.412475170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.766780539999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.125000000000000,  0.653265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.375000000000000,  0.653265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.625000000000000,  0.653265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.875000000000000,  0.653265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.125000000000000,  0.653265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.375000000000000,  0.653265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.625000000000000,  0.653265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.875000000000000,  0.653265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.846734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.250000000000000,  0.846734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.846734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.750000000000000,  0.846734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.846734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 14    coordinates: [  0.250000000000000,  0.846734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.846734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 16    coordinates: [  0.750000000000000,  0.846734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.592141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.250000000000000,  0.592141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.500000000000000,  0.592141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 20    coordinates: [  0.750000000000000,  0.592141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.592141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 22    coordinates: [  0.250000000000000,  0.592141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.592141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.750000000000000,  0.592141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 25    coordinates: [  0.125000000000000,  0.907858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.375000000000000,  0.907858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.625000000000000,  0.907858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.875000000000000,  0.907858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.125000000000000,  0.907858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.375000000000000,  0.907858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.625000000000000,  0.907858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 32    coordinates: [  0.875000000000000,  0.907858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 33    coordinates: [  0.125000000000000,  0.653265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.375000000000000,  0.653265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.625000000000000,  0.653265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 36    coordinates: [  0.875000000000000,  0.653265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 37    coordinates: [  0.125000000000000,  0.653265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 38    coordinates: [  0.375000000000000,  0.653265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 39    coordinates: [  0.625000000000000,  0.653265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 40    coordinates: [  0.875000000000000,  0.653265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.846734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.250000000000000,  0.846734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.500000000000000,  0.846734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 44    coordinates: [  0.750000000000000,  0.846734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 45    coordinates: [  0.000000000000000,  0.846734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 46    coordinates: [  0.250000000000000,  0.846734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.846734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 48    coordinates: [  0.750000000000000,  0.846734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.153265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 50    coordinates: [  0.250000000000000,  0.153265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 51    coordinates: [  0.500000000000000,  0.153265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 52    coordinates: [  0.750000000000000,  0.153265820000000,  0.033314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.153265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 54    coordinates: [  0.250000000000000,  0.153265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 55    coordinates: [  0.500000000000000,  0.153265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 56    coordinates: [  0.750000000000000,  0.153265820000000,  0.533314280000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 57    coordinates: [  0.125000000000000,  0.346734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 58    coordinates: [  0.375000000000000,  0.346734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 59    coordinates: [  0.625000000000000,  0.346734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 60    coordinates: [  0.875000000000000,  0.346734180000000,  0.466685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 61    coordinates: [  0.125000000000000,  0.346734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 62    coordinates: [  0.375000000000000,  0.346734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 63    coordinates: [  0.625000000000000,  0.346734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 64    coordinates: [  0.875000000000000,  0.346734180000000,  0.966685720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 65    coordinates: [  0.125000000000000,  0.092141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 66    coordinates: [  0.375000000000000,  0.092141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 67    coordinates: [  0.625000000000000,  0.092141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 68    coordinates: [  0.875000000000000,  0.092141630000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 69    coordinates: [  0.125000000000000,  0.092141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 70    coordinates: [  0.375000000000000,  0.092141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 71    coordinates: [  0.625000000000000,  0.092141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 72    coordinates: [  0.875000000000000,  0.092141630000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 73    coordinates: [  0.000000000000000,  0.407858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 74    coordinates: [  0.250000000000000,  0.407858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 75    coordinates: [  0.500000000000000,  0.407858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 76    coordinates: [  0.750000000000000,  0.407858370000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 77    coordinates: [  0.000000000000000,  0.407858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 78    coordinates: [  0.250000000000000,  0.407858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 79    coordinates: [  0.500000000000000,  0.407858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 80    coordinates: [  0.750000000000000,  0.407858370000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 81    coordinates: [  0.000000000000000,  0.153265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 82    coordinates: [  0.250000000000000,  0.153265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 83    coordinates: [  0.500000000000000,  0.153265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 84    coordinates: [  0.750000000000000,  0.153265820000000,  0.216685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 85    coordinates: [  0.000000000000000,  0.153265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 86    coordinates: [  0.250000000000000,  0.153265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 87    coordinates: [  0.500000000000000,  0.153265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 88    coordinates: [  0.750000000000000,  0.153265820000000,  0.716685720000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 89    coordinates: [  0.125000000000000,  0.346734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 90    coordinates: [  0.375000000000000,  0.346734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 91    coordinates: [  0.625000000000000,  0.346734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 92    coordinates: [  0.875000000000000,  0.346734180000000,  0.283314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 93    coordinates: [  0.125000000000000,  0.346734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 94    coordinates: [  0.375000000000000,  0.346734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 95    coordinates: [  0.625000000000000,  0.346734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 96    coordinates: [  0.875000000000000,  0.346734180000000,  0.783314280000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Tb # 97    coordinates: [  0.000000000000000,  0.758784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 98    coordinates: [  0.250000000000000,  0.758784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 99    coordinates: [  0.500000000000000,  0.758784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 100    coordinates: [  0.750000000000000,  0.758784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 101    coordinates: [  0.000000000000000,  0.758784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 102    coordinates: [  0.250000000000000,  0.758784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 103    coordinates: [  0.500000000000000,  0.758784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 104    coordinates: [  0.750000000000000,  0.758784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 105    coordinates: [  0.125000000000000,  0.741215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 106    coordinates: [  0.375000000000000,  0.741215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 107    coordinates: [  0.625000000000000,  0.741215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 108    coordinates: [  0.875000000000000,  0.741215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 109    coordinates: [  0.125000000000000,  0.741215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 110    coordinates: [  0.375000000000000,  0.741215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 111    coordinates: [  0.625000000000000,  0.741215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 112    coordinates: [  0.875000000000000,  0.741215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 113    coordinates: [  0.125000000000000,  0.258784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 114    coordinates: [  0.375000000000000,  0.258784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 115    coordinates: [  0.625000000000000,  0.258784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 116    coordinates: [  0.875000000000000,  0.258784230000000,  0.125000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 117    coordinates: [  0.125000000000000,  0.258784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 118    coordinates: [  0.375000000000000,  0.258784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 119    coordinates: [  0.625000000000000,  0.258784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 120    coordinates: [  0.875000000000000,  0.258784230000000,  0.625000000000000 ]    mass: 158.925350    reduced_to: 97  - symbol: Tb # 121    coordinates: [  0.000000000000000,  0.241215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 122    coordinates: [  0.250000000000000,  0.241215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 123    coordinates: [  0.500000000000000,  0.241215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 124    coordinates: [  0.750000000000000,  0.241215770000000,  0.375000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 125    coordinates: [  0.000000000000000,  0.241215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 126    coordinates: [  0.250000000000000,  0.241215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 127    coordinates: [  0.500000000000000,  0.241215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105  - symbol: Tb # 128    coordinates: [  0.750000000000000,  0.241215770000000,  0.875000000000000 ]    mass: 158.925350    reduced_to: 105born_effective_charge:- # 1 (Cl)  - [ -1.345987110000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.584103320000000, -0.131583630000000 ]  - [  0.000000000000000, -0.084816550000000, -1.593539410000000 ]- # 2 (Cl)  - [ -1.345987110000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.584103320000000, -0.131583630000000 ]  - [  0.000000000000000, -0.084816550000000, -1.593539410000000 ]- # 3 (Cl)  - [ -1.803266410000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.055451130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.585772570000000 ]- # 4 (Cl)  - [ -1.803266410000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.055451130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.585772570000000 ]- # 5 (Cl)  - [ -1.345987110000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.584103320000000,  0.131583630000000 ]  - [ -0.000000000000000,  0.084816550000000, -1.593539410000000 ]- # 6 (Cl)  - [ -1.345987110000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.584103320000000,  0.131583630000000 ]  - [ -0.000000000000000,  0.084816550000000, -1.593539410000000 ]- # 7 (Tb)  - [  4.495240630000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.223657760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.772851380000000 ]- # 8 (Tb)  - [  4.495240630000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.223657760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.772851380000000 ]dielectric_constant:  - [  4.057448310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.063367130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.977400750000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0414061600000000,  0.0005810700000000, -0.0000982200000000 ]  - [   0.0028365300000000,  0.0012762600000000, -0.0001639600000000 ]  - [   0.0007428100000000,  0.0009551000000000,  0.0001393900000000 ]  - [   0.0027784400000000,  0.0006420500000000,  0.0004398300000000 ]  - [  -0.0001487400000000,  0.0009547300000000,  0.0001435400000000 ]  - [   0.0000151300000000,  0.0009531700000000,  0.0001408900000000 ]  - 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