# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/721789da-de20-490b-a948-68c490f33583/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 Rb2GeF6 / P6_3mc (186) / materials id 13954](https://mdr.nims.go.jp/datasets/23a921fb-4d32-44a4-8b0d-4fe732c65322)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.958555330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.979277660000000,     5.160260280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.692462270000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.523482370000000,  0.046964750000000,  0.353533510000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.046964750000000,  0.523482370000000,  0.853533510000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.476517630000000,  0.523482370000000,  0.853533510000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.523482370000000,  0.476517630000000,  0.353533510000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.953035250000000,  0.476517630000000,  0.353533510000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.476517630000000,  0.953035250000000,  0.853533510000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.186776020000000,  0.373552050000000,  0.639140150000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.373552050000000,  0.186776020000000,  0.139140150000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.813223980000000,  0.186776020000000,  0.139140150000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.186776020000000,  0.813223980000000,  0.639140150000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.626447950000000,  0.813223980000000,  0.639140150000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.813223980000000,  0.626447950000000,  0.139140150000000 ]    mass: 18.998403  - symbol: Ge # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.243326530000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.743326530000000 ]    mass: 72.640000  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.902271580000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.402271580000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.626380980000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.126380980000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.167825914943715,     0.096894337112947,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.193788674551122,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103172957721506 ] # c*unit_cell:  lattice:  - [     5.958555330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.979277660000000,     5.160260280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.692462270000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.523482370000000,  0.046964750000000,  0.353533510000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.046964750000000,  0.523482370000000,  0.853533510000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.476517630000000,  0.523482370000000,  0.853533510000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.523482370000000,  0.476517630000000,  0.353533510000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.953035250000000,  0.476517630000000,  0.353533510000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.476517630000000,  0.953035250000000,  0.853533510000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.186776020000000,  0.373552050000000,  0.639140150000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.373552050000000,  0.186776020000000,  0.139140150000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.813223980000000,  0.186776020000000,  0.139140150000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.186776020000000,  0.813223980000000,  0.639140150000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.626447950000000,  0.813223980000000,  0.639140150000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.813223980000000,  0.626447950000000,  0.139140150000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.243326530000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.743326530000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.902271580000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.402271580000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.626380980000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.126380980000000 ]    mass: 85.467800    reduced_to: 18supercell:  lattice:  - [    11.917110660000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.958555320000000,    10.320520560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.384924540000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.261741185000000,  0.023482375000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.761741185000000,  0.023482375000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.261741185000000,  0.523482375000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.761741185000000,  0.523482375000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.261741185000000,  0.023482375000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.761741185000000,  0.023482375000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.261741185000000,  0.523482375000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.761741185000000,  0.523482375000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.023482375000000,  0.261741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.523482375000000,  0.261741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.023482375000000,  0.761741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.523482375000000,  0.761741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.023482375000000,  0.261741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.523482375000000,  0.261741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.023482375000000,  0.761741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.523482375000000,  0.761741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.238258815000000,  0.261741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.738258815000000,  0.261741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.238258815000000,  0.761741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.738258815000000,  0.761741185000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.238258815000000,  0.261741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.738258815000000,  0.261741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.238258815000000,  0.761741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.738258815000000,  0.761741185000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.261741185000000,  0.238258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.761741185000000,  0.238258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.261741185000000,  0.738258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.761741185000000,  0.738258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.261741185000000,  0.238258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.761741185000000,  0.238258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.261741185000000,  0.738258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.761741185000000,  0.738258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.476517625000000,  0.238258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.976517625000000,  0.238258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.476517625000000,  0.738258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.976517625000000,  0.738258815000000,  0.176766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.476517625000000,  0.238258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.976517625000000,  0.238258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.476517625000000,  0.738258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.976517625000000,  0.738258815000000,  0.676766755000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.238258815000000,  0.476517625000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.738258815000000,  0.476517625000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.238258815000000,  0.976517625000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.738258815000000,  0.976517625000000,  0.426766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.238258815000000,  0.476517625000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.738258815000000,  0.476517625000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.238258815000000,  0.976517625000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.738258815000000,  0.976517625000000,  0.926766755000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.093388010000000,  0.186776025000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.593388010000000,  0.186776025000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.093388010000000,  0.686776025000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.593388010000000,  0.686776025000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.093388010000000,  0.186776025000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.593388010000000,  0.186776025000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.093388010000000,  0.686776025000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.593388010000000,  0.686776025000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.186776025000000,  0.093388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.686776025000000,  0.093388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.186776025000000,  0.593388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.686776025000000,  0.593388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.186776025000000,  0.093388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.686776025000000,  0.093388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 63    coordinates: [  0.186776025000000,  0.593388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.686776025000000,  0.593388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 65    coordinates: [  0.406611990000000,  0.093388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.906611990000000,  0.093388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.406611990000000,  0.593388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.906611990000000,  0.593388010000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.406611990000000,  0.093388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 70    coordinates: [  0.906611990000000,  0.093388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 71    coordinates: [  0.406611990000000,  0.593388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 72    coordinates: [  0.906611990000000,  0.593388010000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 73    coordinates: [  0.093388010000000,  0.406611990000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.593388010000000,  0.406611990000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.093388010000000,  0.906611990000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 73  - 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symbol: F  # 84    coordinates: [  0.813223975000000,  0.906611990000000,  0.319570075000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.313223975000000,  0.406611990000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 86    coordinates: [  0.813223975000000,  0.406611990000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 87    coordinates: [  0.313223975000000,  0.906611990000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 88    coordinates: [  0.813223975000000,  0.906611990000000,  0.819570075000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 89    coordinates: [  0.406611990000000,  0.313223975000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 90    coordinates: [  0.906611990000000,  0.313223975000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 91    coordinates: [  0.406611990000000,  0.813223975000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 92    coordinates: [  0.906611990000000,  0.813223975000000,  0.069570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 93    coordinates: [  0.406611990000000,  0.313223975000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 94    coordinates: [  0.906611990000000,  0.313223975000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 95    coordinates: [  0.406611990000000,  0.813223975000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 96    coordinates: [  0.906611990000000,  0.813223975000000,  0.569570075000000 ]    mass: 18.998403    reduced_to: 89  - symbol: Ge # 97    coordinates: [  0.333333335000000,  0.166666665000000,  0.121663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 98    coordinates: [  0.833333335000000,  0.166666665000000,  0.121663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 99    coordinates: [  0.333333335000000,  0.666666665000000,  0.121663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 100    coordinates: [  0.833333335000000,  0.666666665000000,  0.121663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.621663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.621663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.621663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.621663265000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.371663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.371663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.371663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.371663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.871663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.871663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.871663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.871663265000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Rb # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.451135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.451135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.451135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.451135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.951135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.951135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.951135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.951135790000000 ]    mass: 85.467800    reduced_to: 113  - symbol: Rb # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.201135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 122    coordinates: [  0.500000000000000,  0.000000000000000,  0.201135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 123    coordinates: [  0.000000000000000,  0.500000000000000,  0.201135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 124    coordinates: [  0.500000000000000,  0.500000000000000,  0.201135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 125    coordinates: [  0.000000000000000,  0.000000000000000,  0.701135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 126    coordinates: [  0.500000000000000,  0.000000000000000,  0.701135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 127    coordinates: [  0.000000000000000,  0.500000000000000,  0.701135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 128    coordinates: [  0.500000000000000,  0.500000000000000,  0.701135790000000 ]    mass: 85.467800    reduced_to: 121  - symbol: Rb # 129    coordinates: [  0.333333335000000,  0.166666665000000,  0.313190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 130    coordinates: [  0.833333335000000,  0.166666665000000,  0.313190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 131    coordinates: [  0.333333335000000,  0.666666665000000,  0.313190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 132    coordinates: [  0.833333335000000,  0.666666665000000,  0.313190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 133    coordinates: [  0.333333335000000,  0.166666665000000,  0.813190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 134    coordinates: [  0.833333335000000,  0.166666665000000,  0.813190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 135    coordinates: [  0.333333335000000,  0.666666665000000,  0.813190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 136    coordinates: [  0.833333335000000,  0.666666665000000,  0.813190490000000 ]    mass: 85.467800    reduced_to: 129  - symbol: Rb # 137    coordinates: [  0.166666665000000,  0.333333335000000,  0.063190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 138    coordinates: [  0.666666665000000,  0.333333335000000,  0.063190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 139    coordinates: [  0.166666665000000,  0.833333335000000,  0.063190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 140    coordinates: [  0.666666665000000,  0.833333335000000,  0.063190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 141    coordinates: [  0.166666665000000,  0.333333335000000,  0.563190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 142    coordinates: [  0.666666665000000,  0.333333335000000,  0.563190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 143    coordinates: [  0.166666665000000,  0.833333335000000,  0.563190490000000 ]    mass: 85.467800    reduced_to: 137  - symbol: Rb # 144    coordinates: [  0.666666665000000,  0.833333335000000,  0.563190490000000 ]    mass: 85.467800    reduced_to: 137born_effective_charge:- # 1 (F)  - [ -0.827457010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.076511670000000,  0.169415370000000 ]  - [ -0.000000000000000,  0.165925220000000, -0.964742510000000 ]- # 2 (F)  - [ -1.014248005000000, -0.107843831308669,  0.146718014051319 ]  - [ -0.107843831182227, -0.889720675000000,  0.084707684857839 ]  - [  0.143695455805442,  0.082962610139233, -0.964742510000000 ]- # 3 (F)  - [ -1.014248005000000,  0.107843830946689, -0.146718014051319 ]  - [  0.107843831544207, -0.889720675000000,  0.084707685142161 ]  - [ -0.143695455805442,  0.082962609860767, -0.964742510000000 ]- # 4 (F)  - [ -1.014248005000000,  0.107843830946689,  0.146718014051319 ]  - [  0.107843831544207, -0.889720675000000, -0.084707685142161 ]  - [  0.143695455805442, -0.082962609860767, -0.964742510000000 ]- # 5 (F)  - [ -1.014248005000000, -0.107843831308669, -0.146718014051319 ]  - [ -0.107843831182227, -0.889720675000000, -0.084707684857839 ]  - [ -0.143695455805442, -0.082962610139233, -0.964742510000000 ]- # 6 (F)  - [ -0.827457010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.076511670000000, -0.169415370000000 ]  - [  0.000000000000000, -0.165925220000000, -0.964742510000000 ]- # 7 (F)  - [ -0.861822530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.160278120000000, -0.319784830000000 ]  - [  0.000000000000000, -0.306367260000000, -0.916299070000000 ]- # 8 (F)  - [ -1.085664222500000, -0.129235061496498, -0.276941786222459 ]  - [ -0.129235061344975, -0.936436427500000, -0.159892414731659 ]  - [ -0.265321830337572, -0.153183630257082, -0.916299070000000 ]- # 9 (F)  - [ -1.085664222500000,  0.129235061062718,  0.276941786222459 ]  - [  0.129235061778755, -0.936436427500000, -0.159892415268341 ]  - [  0.265321830337572, -0.153183629742918, -0.916299070000000 ]- # 10 (F)  - [ -1.085664222500000,  0.129235061062718, -0.276941786222459 ]  - [  0.129235061778755, -0.936436427500000,  0.159892415268341 ]  - [ -0.265321830337572,  0.153183629742918, -0.916299070000000 ]- # 11 (F)  - [ -1.085664222500000, -0.129235061496498,  0.276941786222459 ]  - [ -0.129235061344975, -0.936436427500000,  0.159892414731659 ]  - [  0.265321830337572,  0.153183630257082, -0.916299070000000 ]- # 12 (F)  - [ -0.861822530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.160278120000000,  0.319784830000000 ]  - [ -0.000000000000000,  0.306367260000000, -0.916299070000000 ]- # 13 (Ge)  - [  3.359611940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.359611940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.200201480000000 ]- # 14 (Ge)  - [  3.359611940000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.359611940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.200201480000000 ]- # 15 (Rb)  - [  1.294749520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.294749510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.207627150000000 ]- # 16 (Rb)  - [  1.294749512500000, -0.000000004330127,  0.000000000000000 ]  - [ -0.000000004330127,  1.294749517500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.207627150000000 ]- # 17 (Rb)  - [  1.234742520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.234742520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.235296120000000 ]- # 18 (Rb)  - [  1.234742520000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.234742520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.235296120000000 ]dielectric_constant:  - [  2.101190660000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.101190660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.069183500000000 ]displacements:- atom:    1  displacement:    [  -0.0049999999978016,  0.0086602540391136,  0.0000000000000000 ]  forces:  - [   0.0190769800000000, -0.1109005900000000,  0.0548937900000000 ]  - [  -0.0006220200000000, -0.0003100200000000,  0.0004360600000000 ]  - [  -0.0006692900000000,  0.0016056200000000, -0.0000781700000000 ]  - [   0.0005327300000000,  0.0009073200000000, -0.0000018500000000 ]  - [   0.0000022800000000,  0.0000694900000000,  0.0000754100000000 ]  - [  -0.0000158700000000,  0.0000951400000000,  0.0000771900000000 ]  - [  -0.0000205300000000,  0.0001407000000000,  0.0000784200000000 ]  - [   0.0000072600000000,  0.0001245200000000,  0.0000845200000000 ]  - [  -0.0000584100000000,  0.0000584700000000,  0.0002779700000000 ]  - [   0.0002475200000000, -0.0000055700000000,  0.0002325300000000 ]  - [   0.0002693400000000,  0.0001755600000000, -0.0002162800000000 ]  - [  -0.0000056500000000,  0.0001241300000000,  0.0000449300000000 ]  - [  -0.0000592300000000,  0.0001041700000000, -0.0000928500000000 ]  - [   0.0002724000000000,  0.0000523000000000, -0.0001004800000000 ]  - [   0.0002474300000000, -0.0000356900000000,  0.0006216500000000 ]  - [  -0.0000064200000000,  0.0000740400000000,  0.0001891700000000 ]  - [  -0.0001087400000000,  0.0000244700000000,  0.0003840100000000 ]  - [  -0.0000801700000000,  0.0000238700000000,  0.0001157600000000 ]  - [  -0.0001973900000000,  0.0003050200000000, -0.0003780100000000 ]  - [  -0.0000794200000000,  0.0000782700000000,  0.0001267800000000 ]  - [  -0.0003061100000000,  0.0002450800000000, -0.0003958300000000 ]  - [  -0.0000413700000000,  0.0000470800000000,  0.0000498400000000 ]  - [  -0.0001350700000000,  0.0000109400000000,  0.0006673800000000 ]  - [  -0.0001223000000000,  0.0000510700000000,  0.0001310900000000 ]  - [  -0.0116215600000000,  0.0214316700000000, -0.0006184400000000 ]  - [  -0.0000619600000000, -0.0003521100000000,  0.0003131100000000 ]  - [  -0.0017640400000000,  0.0022630500000000,  0.0008409500000000 ]  - [   0.0005879600000000,  0.0000231900000000,  0.0000691800000000 ]  - [   0.0001177200000000, -0.0000820400000000,  0.0000685000000000 ]  - [   0.0001009200000000, -0.0000663900000000,  0.0000774400000000 ]  - [   0.0000871300000000, -0.0000437800000000,  0.0000842900000000 ]  - [   0.0001177200000000, -0.0000557300000000,  0.0000826400000000 ]  - [   0.0094788400000000,  0.0078075900000000, -0.0000085700000000 ]  - [  -0.0008088700000000, -0.0001955100000000,  0.0001284500000000 ]  - [  -0.0008035500000000,  0.0005575100000000,  0.0001785300000000 ]  - [   0.0015478400000000,  0.0011660100000000,  0.0006016400000000 ]  - [  -0.0000877100000000, -0.0000674100000000,  0.0000760400000000 ]  - [  -0.0001097300000000, -0.0000530700000000,  0.0000767300000000 ]  - [  -0.0001106000000000, -0.0000336200000000,  0.0000842500000000 ]  - [  -0.0000734500000000, -0.0000386600000000,  0.0000887600000000 ]  - [  -0.0001105400000000,  0.0001210800000000,  0.0002806000000000 ]  - [   0.0001075700000000,  0.0000051900000000,  0.0002118100000000 ]  - [   0.0001365400000000, -0.0005470700000000, -0.0003492600000000 ]  - [  -0.0000804000000000, -0.0001613000000000,  0.0000501400000000 ]  - [  -0.0001014100000000,  0.0001281500000000, -0.0000103700000000 ]  - [   0.0000988800000000, -0.0000022800000000,  0.0000630000000000 ]  - [   0.0001386900000000, -0.0005484300000000,  0.0002362500000000 ]  - [  -0.0000823700000000, -0.0001601400000000,  0.0001186800000000 ]  - [  -0.0002714900000000, -0.0000177300000000,  0.0005482400000000 ]  - [   0.0001701300000000, -0.0005610700000000, -0.0001066800000000 ]  - [   0.0001393800000000,  0.0004075700000000, -0.0003690400000000 ]  - [  -0.0000781600000000,  0.0002439800000000,  0.0001518900000000 ]  - [  -0.0000410800000000, -0.0001270800000000, -0.0001878300000000 ]  - [   0.0000379300000000, -0.0001265900000000, -0.0000810500000000 ]  - [   0.0000214300000000,  0.0000165600000000,  0.0001439200000000 ]  - [  -0.0000099300000000, -0.0000222900000000, -0.0000210500000000 ]  - [  -0.0050979800000000, -0.0006880000000000, -0.0114352800000000 ]  - [  -0.0003358600000000, -0.0003189100000000,  0.0001497800000000 ]  - [  -0.0003923500000000,  0.0008818800000000,  0.0003269900000000 ]  - [   0.0003425600000000,  0.0003620600000000,  0.0000917100000000 ]  - [  -0.0000526000000000, -0.0000752400000000, -0.0000445000000000 ]  - [  -0.0000894400000000, -0.0000538300000000, -0.0000583600000000 ]  - [  -0.0000901600000000,  0.0000059000000000, -0.0000552700000000 ]  - [  -0.0000332900000000, -0.0000025200000000, -0.0000155200000000 ]  - [   0.0022316100000000, -0.0054652400000000,  0.0011117500000000 ]  - [  -0.0005384400000000, -0.0001557000000000,  0.0001632900000000 ]  - [  -0.0004655900000000,  0.0007177200000000,  0.0002062400000000 ]  - [   0.0005205400000000,  0.0004916600000000,  0.0001303500000000 ]  - [   0.0000925900000000, -0.0000934000000000, -0.0000672100000000 ]  - [   0.0000582900000000, -0.0000564900000000, -0.0000342900000000 ]  - [   0.0000369000000000,  0.0000003700000000, -0.0000150500000000 ]  - [   0.0000936200000000, -0.0000172700000000, -0.0000518900000000 ]  - [  -0.0003510500000000,  0.0002810600000000,  0.0000378600000000 ]  - [   0.0003541500000000,  0.0000259800000000,  0.0004477200000000 ]  - [   0.0005584000000000,  0.0000003200000000, -0.0009372100000000 ]  - [  -0.0005394700000000,  0.0002264200000000, -0.0003706100000000 ]  - [  -0.0001604000000000,  0.0001250700000000, -0.0001101000000000 ]  - [  -0.0000304800000000,  0.0000669300000000, -0.0000806800000000 ]  - [   0.0000306900000000, -0.0000901600000000,  0.0000675400000000 ]  - [  -0.0001062000000000,  0.0000286000000000, -0.0000172700000000 ]  - [  -0.0003000900000000,  0.0002234600000000,  0.0006361100000000 ]  - [   0.0002004900000000,  0.0000832700000000,  0.0000058400000000 ]  - [   0.0002094500000000,  0.0005601100000000, -0.0019554100000000 ]  - [  -0.0000851200000000, -0.0000508100000000,  0.0001064800000000 ]  - [   0.0000792200000000,  0.0001276800000000, -0.0001741700000000 ]  - [   0.0001038400000000,  0.0000666100000000, -0.0000490200000000 ]  - [   0.0000428400000000, -0.0000742000000000,  0.0000808600000000 ]  - [   0.0000220500000000, -0.0000083600000000, -0.0000460000000000 ]  - [   0.0010334800000000,  0.0021158300000000, -0.0025479900000000 ]  - [  -0.0002266800000000,  0.0001250600000000,  0.0000265300000000 ]  - [  -0.0007489900000000,  0.0005190600000000,  0.0004610200000000 ]  - [   0.0005519500000000, -0.0001716900000000,  0.0002709200000000 ]  - [   0.0000044200000000,  0.0000352300000000, -0.0000035400000000 ]  - [  -0.0000178600000000,  0.0000732100000000, -0.0000343900000000 ]  - [  -0.0000309900000000,  0.0001061600000000, -0.0000814000000000 ]  - [   0.0000174500000000,  0.0000783700000000, -0.0000563300000000 ]  - 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