# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5ffeba0-18bf-4c63-acb5-0c7249a6986f/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 RbLiCl2 / Cmcm (63) / materials id 28243](https://mdr.nims.go.jp/datasets/ed963940-8c18-4341-a346-416d6901f836)

## 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:  - [     2.056201940000000,    -7.173949840000000,     0.000000000000000 ] # a  - [     2.056201940000000,     7.173949840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.147343420000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.370711420000000,  0.629288580000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.629288580000000,  0.370711420000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Li # 3    coordinates: [  0.895672630000000,  0.104327370000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.104327370000000,  0.895672630000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.689844860000000,  0.310155140000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.310155140000000,  0.689844860000000,  0.750000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.243166777675543,    -0.069696612208262,     0.000000000000000 ] # a*  - [     0.243166777675543,     0.069696612208262,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.139912124160952 ] # c*unit_cell:  lattice:  - [     4.112403880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.347899679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.147343420000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.629288580000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.870711420000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.129288580000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.370711420000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.604327370000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.895672630000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.104327370000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.395672630000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.810155140000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.000000000000000,  0.689844860000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.310155140000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.189844860000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 12supercell:  lattice:  - [    16.449615519999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.347899679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.294686840000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.629288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.629288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.629288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.629288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.629288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.629288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.629288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.629288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.125000000000000,  0.870711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.375000000000000,  0.870711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.625000000000000,  0.870711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.875000000000000,  0.870711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.125000000000000,  0.870711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.375000000000000,  0.870711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 15    coordinates: [  0.625000000000000,  0.870711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.875000000000000,  0.870711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 17    coordinates: [  0.125000000000000,  0.129288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.375000000000000,  0.129288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.625000000000000,  0.129288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.875000000000000,  0.129288580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.125000000000000,  0.129288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.375000000000000,  0.129288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.625000000000000,  0.129288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.875000000000000,  0.129288580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.370711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.370711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 27    coordinates: [  0.500000000000000,  0.370711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.370711420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 29    coordinates: [  0.000000000000000,  0.370711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.370711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 31    coordinates: [  0.500000000000000,  0.370711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.370711420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Li # 33    coordinates: [  0.125000000000000,  0.604327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.375000000000000,  0.604327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 35    coordinates: [  0.625000000000000,  0.604327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 36    coordinates: [  0.875000000000000,  0.604327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 37    coordinates: [  0.125000000000000,  0.604327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 38    coordinates: [  0.375000000000000,  0.604327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 39    coordinates: [  0.625000000000000,  0.604327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 40    coordinates: [  0.875000000000000,  0.604327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 41    coordinates: [  0.000000000000000,  0.895672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.250000000000000,  0.895672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 43    coordinates: [  0.500000000000000,  0.895672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 44    coordinates: [  0.750000000000000,  0.895672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 45    coordinates: [  0.000000000000000,  0.895672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 46    coordinates: [  0.250000000000000,  0.895672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 47    coordinates: [  0.500000000000000,  0.895672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 48    coordinates: [  0.750000000000000,  0.895672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 49    coordinates: [  0.000000000000000,  0.104327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 50    coordinates: [  0.250000000000000,  0.104327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 51    coordinates: [  0.500000000000000,  0.104327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 52    coordinates: [  0.750000000000000,  0.104327370000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 53    coordinates: [  0.000000000000000,  0.104327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 54    coordinates: [  0.250000000000000,  0.104327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 55    coordinates: [  0.500000000000000,  0.104327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 56    coordinates: [  0.750000000000000,  0.104327370000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 57    coordinates: [  0.125000000000000,  0.395672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 58    coordinates: [  0.375000000000000,  0.395672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 59    coordinates: [  0.625000000000000,  0.395672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 60    coordinates: [  0.875000000000000,  0.395672630000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 61    coordinates: [  0.125000000000000,  0.395672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 62    coordinates: [  0.375000000000000,  0.395672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 63    coordinates: [  0.625000000000000,  0.395672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 64    coordinates: [  0.875000000000000,  0.395672630000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 70    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 71    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 72    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 80    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 81    coordinates: [  0.125000000000000,  0.810155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.375000000000000,  0.810155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.625000000000000,  0.810155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.875000000000000,  0.810155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.125000000000000,  0.810155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 86    coordinates: [  0.375000000000000,  0.810155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 87    coordinates: [  0.625000000000000,  0.810155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 88    coordinates: [  0.875000000000000,  0.810155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 89    coordinates: [  0.000000000000000,  0.689844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 90    coordinates: [  0.250000000000000,  0.689844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 91    coordinates: [  0.500000000000000,  0.689844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 92    coordinates: [  0.750000000000000,  0.689844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 93    coordinates: [  0.000000000000000,  0.689844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 94    coordinates: [  0.250000000000000,  0.689844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 95    coordinates: [  0.500000000000000,  0.689844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 96    coordinates: [  0.750000000000000,  0.689844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 97    coordinates: [  0.125000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 98    coordinates: [  0.375000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 99    coordinates: [  0.625000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 100    coordinates: [  0.875000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 101    coordinates: [  0.125000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 102    coordinates: [  0.375000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 103    coordinates: [  0.625000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 104    coordinates: [  0.875000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 105    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 106    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 107    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 108    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 109    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 110    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 111    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 112    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 113    coordinates: [  0.000000000000000,  0.310155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 114    coordinates: [  0.250000000000000,  0.310155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 115    coordinates: [  0.500000000000000,  0.310155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 116    coordinates: [  0.750000000000000,  0.310155140000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 117    coordinates: [  0.000000000000000,  0.310155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 118    coordinates: [  0.250000000000000,  0.310155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 119    coordinates: [  0.500000000000000,  0.310155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 120    coordinates: [  0.750000000000000,  0.310155140000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 121    coordinates: [  0.125000000000000,  0.189844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 122    coordinates: [  0.375000000000000,  0.189844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 123    coordinates: [  0.625000000000000,  0.189844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 124    coordinates: [  0.875000000000000,  0.189844860000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 125    coordinates: [  0.125000000000000,  0.189844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 126    coordinates: [  0.375000000000000,  0.189844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 127    coordinates: [  0.625000000000000,  0.189844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 128    coordinates: [  0.875000000000000,  0.189844860000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 89born_effective_charge:- # 1 (Rb)  - [  1.175408860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.251136680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.213094690000000 ]- # 2 (Rb)  - [  1.175408860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.251136680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.213094690000000 ]- # 3 (Li)  - [  1.055590750000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.996647600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.963974100000000 ]- # 4 (Li)  - [  1.055590750000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.996647600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.963974100000000 ]- # 5 (Cl)  - [ -0.927824290000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.112353710000000,  0.091423310000000 ]  - [  0.000000000000000,  0.105751810000000, -1.248487220000000 ]- # 6 (Cl)  - [ -0.927824290000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.112353710000000, -0.091423310000000 ]  - [ -0.000000000000000, -0.105751810000000, -1.248487220000000 ]- # 7 (Cl)  - [ -1.303175320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.135430570000000,  0.000000000000000 ]  - 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