# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b76e427e-5a88-4ae5-8299-40826e0e6ee9/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 Rb2TeI6 / P4/mnc (128) / materials id 28070](https://mdr.nims.go.jp/datasets/0f974816-a015-4491-bb91-eb612008959f)

## 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/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.882234130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.882234130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.156633950000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.242251350000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.257748650000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.757748650000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.742251350000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.206871720000000,  0.310427910000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.689572090000000,  0.206871720000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.310427910000000,  0.793128280000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.706871720000000,  0.189572090000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.293128280000000,  0.810427910000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.793128280000000,  0.689572090000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.810427910000000,  0.706871720000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.189572090000000,  0.293128280000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.126867583924458,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126867583924458,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082259612661941 ] # c*unit_cell:  lattice:  - [     7.882234130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.882234130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.156633950000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.242251350000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.257748650000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.757748650000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.742251350000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.206871720000000,  0.310427910000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.689572090000000,  0.206871720000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.310427910000000,  0.793128280000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.706871720000000,  0.189572090000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.293128280000000,  0.810427910000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.793128280000000,  0.689572090000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.810427910000000,  0.706871720000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.189572090000000,  0.293128280000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 18supercell:  lattice:  - [    15.764468259999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.764468259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.313267900000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 41  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.121125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.121125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.121125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.121125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.621125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.621125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.621125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.621125675000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.128874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.128874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.128874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.128874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.628874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.628874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.628874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.628874325000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.378874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.378874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.378874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.378874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.878874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.878874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.878874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.878874325000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.371125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.371125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.371125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.371125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.871125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.871125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.871125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.871125675000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.103435860000000,  0.155213955000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 82    coordinates: [  0.603435860000000,  0.155213955000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 83    coordinates: [  0.103435860000000,  0.655213955000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 84    coordinates: [  0.603435860000000,  0.655213955000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 85    coordinates: [  0.103435860000000,  0.155213955000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 86    coordinates: [  0.603435860000000,  0.155213955000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 87    coordinates: [  0.103435860000000,  0.655213955000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 88    coordinates: [  0.603435860000000,  0.655213955000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 89    coordinates: [  0.344786045000000,  0.103435860000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 90    coordinates: [  0.844786045000000,  0.103435860000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 91    coordinates: [  0.344786045000000,  0.603435860000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 92    coordinates: [  0.844786045000000,  0.603435860000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 93    coordinates: [  0.344786045000000,  0.103435860000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 94    coordinates: [  0.844786045000000,  0.103435860000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 95    coordinates: [  0.344786045000000,  0.603435860000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 96    coordinates: [  0.844786045000000,  0.603435860000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 89  - symbol: I  # 97    coordinates: [  0.155213955000000,  0.396564140000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 98    coordinates: [  0.655213955000000,  0.396564140000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 99    coordinates: [  0.155213955000000,  0.896564140000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 100    coordinates: [  0.655213955000000,  0.896564140000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 101    coordinates: [  0.155213955000000,  0.396564140000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 102    coordinates: [  0.655213955000000,  0.396564140000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 103    coordinates: [  0.155213955000000,  0.896564140000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 104    coordinates: [  0.655213955000000,  0.896564140000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 105    coordinates: [  0.353435860000000,  0.094786045000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 106    coordinates: [  0.853435860000000,  0.094786045000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 107    coordinates: [  0.353435860000000,  0.594786045000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 108    coordinates: [  0.853435860000000,  0.594786045000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 109    coordinates: [  0.353435860000000,  0.094786045000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 110    coordinates: [  0.853435860000000,  0.094786045000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 111    coordinates: [  0.353435860000000,  0.594786045000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 112    coordinates: [  0.853435860000000,  0.594786045000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 105  - symbol: I  # 113    coordinates: [  0.146564140000000,  0.405213955000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 114    coordinates: [  0.646564140000000,  0.405213955000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 115    coordinates: [  0.146564140000000,  0.905213955000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 116    coordinates: [  0.646564140000000,  0.905213955000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 117    coordinates: [  0.146564140000000,  0.405213955000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 118    coordinates: [  0.646564140000000,  0.405213955000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 119    coordinates: [  0.146564140000000,  0.905213955000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 120    coordinates: [  0.646564140000000,  0.905213955000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 121    coordinates: [  0.396564140000000,  0.344786045000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 122    coordinates: [  0.896564140000000,  0.344786045000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 123    coordinates: [  0.396564140000000,  0.844786045000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 124    coordinates: [  0.896564140000000,  0.844786045000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 125    coordinates: [  0.396564140000000,  0.344786045000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 126    coordinates: [  0.896564140000000,  0.344786045000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 127    coordinates: [  0.396564140000000,  0.844786045000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 128    coordinates: [  0.896564140000000,  0.844786045000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 129    coordinates: [  0.405213955000000,  0.353435860000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 130    coordinates: [  0.905213955000000,  0.353435860000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 131    coordinates: [  0.405213955000000,  0.853435860000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 132    coordinates: [  0.905213955000000,  0.853435860000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 133    coordinates: [  0.405213955000000,  0.353435860000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 134    coordinates: [  0.905213955000000,  0.353435860000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 135    coordinates: [  0.405213955000000,  0.853435860000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 136    coordinates: [  0.905213955000000,  0.853435860000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 137    coordinates: [  0.094786045000000,  0.146564140000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 138    coordinates: [  0.594786045000000,  0.146564140000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 139    coordinates: [  0.094786045000000,  0.646564140000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 140    coordinates: [  0.594786045000000,  0.646564140000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 141    coordinates: [  0.094786045000000,  0.146564140000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 142    coordinates: [  0.594786045000000,  0.146564140000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 143    coordinates: [  0.094786045000000,  0.646564140000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 137  - symbol: I  # 144    coordinates: [  0.594786045000000,  0.646564140000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 137born_effective_charge:- # 1 (Rb)  - [  1.289760230000000, -0.168346460000000,  0.000000000000000 ]  - [ -0.168346450000000,  1.289760230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.408429820000000 ]- # 2 (Rb)  - [  1.289760230000000,  0.168346450000000,  0.000000000000000 ]  - [  0.168346460000000,  1.289760230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.408429820000000 ]- # 3 (Rb)  - [  1.289760230000000, -0.168346460000000,  0.000000000000000 ]  - [ -0.168346450000000,  1.289760230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.408429820000000 ]- # 4 (Rb)  - [  1.289760230000000,  0.168346450000000,  0.000000000000000 ]  - [  0.168346460000000,  1.289760230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.408429820000000 ]- # 5 (Te)  - [  4.732414000000000,  0.531089910000000,  0.000000000000000 ]  - [ -0.531089910000000,  4.732414000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.225941490000000 ]- # 6 (Te)  - [  4.732414000000000, -0.531089910000000,  0.000000000000000 ]  - [  0.531089910000000,  4.732414000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.225941490000000 ]- # 7 (I)  - [ -0.453490390000000, -0.013594460000000,  0.000000000000000 ]  - [  0.013594460000000, -0.453490390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.336451940000000 ]- # 8 (I)  - [ -0.453490390000000,  0.013594460000000,  0.000000000000000 ]  - [ -0.013594460000000, -0.453490390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.336451940000000 ]- # 9 (I)  - [ -0.453490390000000, -0.013594460000000,  0.000000000000000 ]  - [  0.013594460000000, -0.453490390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.336451940000000 ]- # 10 (I)  - [ -0.453490390000000,  0.013594460000000,  0.000000000000000 ]  - [ -0.013594460000000, -0.453490390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.336451940000000 ]- # 11 (I)  - [ -1.652140840000000, -1.124297470000000,  0.000000000000000 ]  - [ -0.792657300000000, -1.550336000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 12 (I)  - [ -1.550336000000000,  0.792657300000000,  0.000000000000000 ]  - [  1.124297470000000, -1.652140840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 13 (I)  - [ -1.550336000000000,  0.792657300000000,  0.000000000000000 ]  - [  1.124297470000000, -1.652140840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 14 (I)  - [ -1.652140840000000,  1.124297470000000,  0.000000000000000 ]  - [  0.792657300000000, -1.550336000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 15 (I)  - [ -1.652140840000000,  1.124297470000000,  0.000000000000000 ]  - [  0.792657300000000, -1.550336000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 16 (I)  - [ -1.652140840000000, -1.124297470000000,  0.000000000000000 ]  - [ -0.792657300000000, -1.550336000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 17 (I)  - [ -1.550336000000000, -0.792657300000000,  0.000000000000000 ]  - [ -1.124297470000000, -1.652140840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]- # 18 (I)  - [ -1.550336000000000, -0.792657300000000,  0.000000000000000 ]  - [ -1.124297470000000, -1.652140840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.592474310000000 ]dielectric_constant:  - [  6.217123240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.217123240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.500440310000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0062812000000000,  0.0030773800000000, -0.0000006800000000 ]  - [   0.0007144900000000, -0.0000385000000000, -0.0000001300000000 ]  - [   0.0000061400000000, -0.0000385200000000, -0.0000002400000000 ]  - [   0.0000374300000000,  0.0000037400000000, -0.0000000400000000 ]  - [  -0.0000289900000000,  0.0000102500000000,  0.0000001400000000 ]  - [   0.0000279900000000, -0.0000072000000000,  0.0000001300000000 ]  - [   0.0000052100000000, -0.0000072000000000,  0.0000001000000000 ]  - [  -0.0000035400000000,  0.0000039800000000,  0.0000001000000000 ]  - [   0.0001443900000000, -0.0004555800000000, -0.0000751400000000 ]  - [   0.0001441900000000,  0.0004527400000000,  0.0000800500000000 ]  - [   0.0001444700000000,  0.0004554100000000, -0.0000804200000000 ]  - [   0.0001442800000000, -0.0004528900000000,  0.0000747400000000 ]  - [  -0.0000000400000000, -0.0000156000000000,  0.0000043800000000 ]  - [  -0.0000000100000000,  0.0000154600000000, -0.0000042300000000 ]  - [  -0.0000000400000000,  0.0000154500000000,  0.0000044700000000 ]  - [   0.0000000000000000, -0.0000156000000000, -0.0000041400000000 ]  - [  -0.0003586900000000,  0.0000939000000000, -0.0000001500000000 ]  - [   0.0002680400000000, -0.0000392800000000,  0.0000001100000000 ]  - [  -0.0000375500000000, -0.0000092900000000, -0.0000000600000000 ]  - [   0.0000395000000000,  0.0000043300000000, -0.0000000200000000 ]  - [  -0.0001702400000000,  0.0000939000000000,  0.0000003500000000 ]  - [   0.0000593300000000, -0.0000093000000000, -0.0000001000000000 ]  - [   0.0000314900000000, -0.0000392500000000,  0.0000001500000000 ]  - [  -0.0000068900000000,  0.0000043300000000, -0.0000000300000000 ]  - [   0.0000201600000000, -0.0001355900000000,  0.0001126200000000 ]  - [   0.0000277200000000,  0.0001352400000000, -0.0001341000000000 ]  - [   0.0000278100000000,  0.0001357100000000,  0.0001342300000000 ]  - [   0.0000205100000000, -0.0001353400000000, -0.0001128400000000 ]  - [   0.0000274600000000, -0.0000640700000000, -0.0000444400000000 ]  - [   0.0000204600000000,  0.0000641700000000,  0.0000649100000000 ]  - [   0.0000202100000000,  0.0000642300000000, -0.0000649500000000 ]  - [   0.0000280600000000, -0.0000643100000000,  0.0000448400000000 ]  - [  -0.0014206900000000, -0.0005298800000000,  0.0000876900000000 ]  - [   0.0003835100000000, -0.0000076300000000,  0.0000020000000000 ]  - [  -0.0014240700000000, -0.0005320200000000, -0.0000802000000000 ]  - [   0.0003836700000000, -0.0000070100000000, -0.0000024200000000 ]  - [  -0.0001268800000000, -0.0000096100000000,  0.0000432900000000 ]  - [   0.0001436500000000,  0.0000211100000000, -0.0000102100000000 ]  - [  -0.0001269200000000, -0.0000090500000000, -0.0000431300000000 ]  - [   0.0001435300000000,  0.0000216000000000,  0.0000107200000000 ]  - [   0.0012045100000000, -0.0000144000000000,  0.0025554100000000 ]  - [   0.0012059500000000, -0.0000107600000000, -0.0025382600000000 ]  - [   0.0000364200000000, -0.0000418700000000, -0.0000069500000000 ]  - [   0.0000374800000000, -0.0000422700000000,  0.0000064200000000 ]  - [  -0.0000125100000000,  0.0000058800000000, -0.0001281800000000 ]  - [  -0.0000122100000000,  0.0000057600000000,  0.0001290300000000 ]  - [  -0.0000050300000000, -0.0000085200000000,  0.0000216000000000 ]  - [  -0.0000046600000000, -0.0000085300000000, -0.0000211300000000 ]  - [   0.0002274400000000,  0.0000508300000000, -0.0001344400000000 ]  - [  -0.0000592200000000,  0.0000035500000000, -0.0001368400000000 ]  - [   0.0002269400000000,  0.0000481300000000, -0.0001360300000000 ]  - [  -0.0000592100000000,  0.0000034000000000, -0.0001304700000000 ]  - [   0.0000150300000000,  0.0000009000000000, -0.0001552900000000 ]  - [  -0.0000171800000000, -0.0000016800000000, -0.0001288300000000 ]  - [   0.0000150100000000,  0.0000008500000000, -0.0001125700000000 ]  - [  -0.0000171300000000, -0.0000017500000000, -0.0001392900000000 ]  - [   0.0011194900000000, -0.0000437800000000, -0.0009871300000000 ]  - [   0.0010307700000000, -0.0000417800000000,  0.0012498800000000 ]  - [  -0.0000008100000000,  0.0000000400000000,  0.0001463400000000 ]  - [  -0.0000009400000000, -0.0000000200000000,  0.0001217300000000 ]  - [  -0.0000000700000000, -0.0000009300000000,  0.0001857900000000 ]  - [  -0.0000001200000000, -0.0000008600000000,  0.0000814500000000 ]  - [   0.0000009700000000,  0.0000013300000000,  0.0001212600000000 ]  - [   0.0000009300000000,  0.0000012900000000,  0.0001462300000000 ]  - [   0.0000163800000000, -0.0000061200000000,  0.0001055300000000 ]  - [  -0.0000198500000000,  0.0000018500000000,  0.0001388300000000 ]  - [   0.0000163700000000, -0.0000062300000000,  0.0001620600000000 ]  - [  -0.0000198700000000,  0.0000017500000000,  0.0001285800000000 ]  - [   0.0001215500000000,  0.0000596500000000,  0.0001648800000000 ]  - [  -0.0000387200000000, -0.0000038600000000,  0.0001324400000000 ]  - [   0.0001219300000000,  0.0000597200000000,  0.0001009800000000 ]  - [  -0.0000386700000000, -0.0000039000000000,  0.0001356900000000 ]  - [  -0.0000546100000000, -0.0000012600000000, -0.0009276600000000 ]  - [  -0.0000552000000000, -0.0000017900000000,  0.0006557200000000 ]  - [   0.0000011800000000, -0.0000012800000000, -0.0001327700000000 ]  - [   0.0000011000000000, -0.0000012800000000, -0.0001345900000000 ]  - [   0.0000057400000000,  0.0000026100000000, -0.0000620500000000 ]  - [   0.0000057300000000,  0.0000026400000000, -0.0002063200000000 ]  - [  -0.0000036300000000, -0.0000015200000000, -0.0001475000000000 ]  - [  -0.0000036100000000, -0.0000015500000000, -0.0001204900000000 ]  - [  -0.0546177800000000,  0.0135645700000000, -0.0013422100000000 ]  - [  -0.0558442400000000,  0.0137027300000000, -0.0000222600000000 ]  - [  -0.0554776100000000,  0.0141337200000000, -0.0000359000000000 ]  - [  -0.0558033100000000,  0.0137468100000000,  0.0000006900000000 ]  - [  -0.0557147600000000,  0.0138549500000000, -0.0000110100000000 ]  - [  -0.0558114300000000,  0.0137438100000000,  0.0000121700000000 ]  - [  -0.0557328500000000,  0.0138303000000000,  0.0000086300000000 ]  - [  -0.0557923600000000,  0.0137743000000000, -0.0000032500000000 ]  - [  -0.0139087200000000, -0.0556719000000000,  0.0000402000000000 ]  - [  -0.0135514200000000, -0.0561056100000000, -0.0003030800000000 ]  - [  -0.0139445000000000, -0.0557085100000000,  0.0000118300000000 ]  - [  -0.0135906400000000, -0.0558130700000000,  0.0000058200000000 ]  - [  -0.0138749800000000, -0.0557210500000000, -0.0000183400000000 ]  - [  -0.0137275800000000, -0.0558032300000000,  0.0000188000000000 ]  - [  -0.0138460200000000, -0.0557438300000000, -0.0000083000000000 ]  - [  -0.0137584300000000, -0.0557814300000000,  0.0000033900000000 ]  - [   0.0140536600000000,  0.0554191200000000,  0.0003029200000000 ]  - [   0.0136946000000000,  0.0558531100000000, -0.0000400000000000 ]  - [   0.0140118100000000,  0.0557119800000000, -0.0000059800000000 ]  - [   0.0136581800000000,  0.0558164500000000, -0.0000117800000000 ]  - [   0.0138751200000000,  0.0557216900000000, -0.0000189200000000 ]  - [   0.0137277200000000,  0.0558038600000000,  0.0000182400000000 ]  - [   0.0138439500000000,  0.0557438100000000, -0.0000034500000000 ]  - [   0.0137563600000000,  0.0557814000000000,  0.0000082000000000 ]  - [  -0.0560332300000000, -0.0136007100000000, -0.0001353800000000 ]  - [  -0.0559146800000000, -0.0138305200000000,  0.0003695200000000 ]  - [  -0.0558213200000000, -0.0137585400000000, -0.0000087500000000 ]  - [  -0.0557610900000000, -0.0138383400000000,  0.0000098400000000 ]  - [  -0.0557692500000000, -0.0138003500000000,  0.0000083900000000 ]  - [  -0.0557515900000000, -0.0138066800000000, -0.0000076400000000 ]  - [  -0.0557653700000000, -0.0138029800000000,  0.0000043500000000 ]  - [  -0.0557621200000000, -0.0137974900000000, -0.0000012300000000 ]  - [   0.0556112900000000,  0.0137723000000000, -0.0003699400000000 ]  - [   0.0554916700000000,  0.0140018600000000,  0.0001346200000000 ]  - [   0.0557643900000000,  0.0137642000000000, -0.0000097300000000 ]  - [   0.0557034800000000,  0.0138443400000000,  0.0000088200000000 ]  - [   0.0557736400000000,  0.0137957100000000,  0.0000075000000000 ]  - [   0.0557558200000000,  0.0138022400000000, -0.0000085300000000 ]  - [   0.0557630600000000,  0.0138049700000000,  0.0000011700000000 ]  - [   0.0557596600000000,  0.0137995900000000, -0.0000044100000000 ]  - [   0.0556806900000000, -0.0139002100000000,  0.0000225300000000 ]  - [   0.0569023400000000, -0.0140254700000000,  0.0013186800000000 ]  - [   0.0557219600000000, -0.0138555700000000, -0.0000006700000000 ]  - [   0.0560470500000000, -0.0134692300000000,  0.0000354500000000 ]  - 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