# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8429854-91b6-4970-92d9-3fe6e6bfefd5/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 TiCdF6 / R-3 (148) / materials id 623024](https://mdr.nims.go.jp/datasets/89132556-a738-4434-8ccb-f299ed9bff4b)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.715864503333336,     1.568005273333332,     4.750296409999995 ] # a  - [    -2.715864656666664,     1.568005023333332,     4.750296409999995 ] # b  - [     0.000000153333336,    -3.136010296666668,     4.750296409999995 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 47.867000  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 112.411000  - symbol: F  # 3    coordinates: [  0.167759580000000,  0.725777940000002,  0.378459770000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.274222090000000,  0.621540210000003,  0.832240420000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.725777920000000,  0.378459790000002,  0.167759580000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.378459770000000,  0.167759600000002,  0.725777920000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.832240420000000,  0.274222060000002,  0.621540240000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.621540240000000,  0.832240390000003,  0.274222090000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.184103430780587,     0.106292177011291,     0.070171059774633 ] # a*  - [    -0.184103440564964,     0.106292159008038,     0.070171059774633 ] # b*  - [     0.000000009784377,    -0.212584336019330,     0.070171059774633 ] # c*unit_cell:  lattice:  - [     5.431729160000000,     0.000000250000000,     0.000000000000000 ] # a  - [    -2.715864810000000,     4.704015320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.250889230000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 4  - symbol: F  # 7    coordinates: [  0.410427150000000,  0.378872660000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.364887850000000,  0.077093820000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.968445490000000,  0.589572850000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.621127340000000,  0.031554510000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.922906180000000,  0.287794000000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.712206000000000,  0.635112150000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.077093820000000,  0.712206000000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.031554510000000,  0.410427150000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 15    coordinates: [  0.635112150000000,  0.922906180000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.287794000000000,  0.364887850000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 17    coordinates: [  0.589572850000000,  0.621127340000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 18    coordinates: [  0.378872660000000,  0.968445490000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 19    coordinates: [  0.743760490000000,  0.045539330000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.698221180000000,  0.743760490000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.301778820000000,  0.256239510000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.954460670000000,  0.698221180000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.256239510000000,  0.954460670000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.045539330000000,  0.301778820000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 12supercell:  lattice:  - [    10.863458319999999,     0.000000500000000,     0.000000000000000 ] # a  - [    -5.431729620000000,     9.408030640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.250889230000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Cd # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.205213575000000,  0.189436330000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.705213575000000,  0.189436330000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.205213575000000,  0.689436330000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.705213575000000,  0.689436330000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.182443925000000,  0.038546910000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.682443925000000,  0.038546910000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.182443925000000,  0.538546910000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.682443925000000,  0.538546910000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.484222745000000,  0.294786425000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.984222745000000,  0.294786425000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.484222745000000,  0.794786425000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.984222745000000,  0.794786425000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.310563670000000,  0.015777255000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.810563670000000,  0.015777255000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.310563670000000,  0.515777255000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.810563670000000,  0.515777255000000,  0.757332430000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.461453090000000,  0.143897000000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.961453090000000,  0.143897000000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.461453090000000,  0.643897000000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.961453090000000,  0.643897000000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.356103000000000,  0.317556075000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.856103000000000,  0.317556075000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.356103000000000,  0.817556075000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.856103000000000,  0.817556075000000,  0.909334240000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.038546910000000,  0.356103000000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.538546910000000,  0.356103000000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.038546910000000,  0.856103000000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.538546910000000,  0.856103000000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.015777255000000,  0.205213575000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.515777255000000,  0.205213575000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.015777255000000,  0.705213575000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.515777255000000,  0.705213575000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.317556075000000,  0.461453090000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.817556075000000,  0.461453090000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.317556075000000,  0.961453090000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.817556075000000,  0.961453090000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.143897000000000,  0.182443925000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 62    coordinates: [  0.643897000000000,  0.182443925000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 63    coordinates: [  0.143897000000000,  0.682443925000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 64    coordinates: [  0.643897000000000,  0.682443925000000,  0.090665760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 65    coordinates: [  0.294786425000000,  0.310563670000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 66    coordinates: [  0.794786425000000,  0.310563670000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 67    coordinates: [  0.294786425000000,  0.810563670000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 68    coordinates: [  0.794786425000000,  0.810563670000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 69    coordinates: [  0.189436330000000,  0.484222745000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 70    coordinates: [  0.689436330000000,  0.484222745000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 71    coordinates: [  0.189436330000000,  0.984222745000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 72    coordinates: [  0.689436330000000,  0.984222745000000,  0.242667570000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 73    coordinates: [  0.371880245000000,  0.022769665000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.871880245000000,  0.022769665000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.371880245000000,  0.522769665000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.871880245000000,  0.522769665000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.349110590000000,  0.371880245000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.849110590000000,  0.371880245000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 79    coordinates: [  0.349110590000000,  0.871880245000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 80    coordinates: [  0.849110590000000,  0.871880245000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 81    coordinates: [  0.150889410000000,  0.128119755000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.650889410000000,  0.128119755000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.150889410000000,  0.628119755000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.650889410000000,  0.628119755000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 85    coordinates: [  0.477230335000000,  0.349110590000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 86    coordinates: [  0.977230335000000,  0.349110590000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 87    coordinates: [  0.477230335000000,  0.849110590000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 88    coordinates: [  0.977230335000000,  0.849110590000000,  0.423999090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 89    coordinates: [  0.128119755000000,  0.477230335000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 90    coordinates: [  0.628119755000000,  0.477230335000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 91    coordinates: [  0.128119755000000,  0.977230335000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 92    coordinates: [  0.628119755000000,  0.977230335000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 93    coordinates: [  0.022769665000000,  0.150889410000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 94    coordinates: [  0.522769665000000,  0.150889410000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 95    coordinates: [  0.022769665000000,  0.650889410000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 96    coordinates: [  0.522769665000000,  0.650889410000000,  0.576000910000000 ]    mass: 18.998403    reduced_to: 45born_effective_charge:- # 1 (Ti)  - [  4.685948460000000,  0.458521250000000,  0.000000000000000 ]  - [ -0.458521250000000,  4.685948450000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.789877100000000 ]- # 2 (Cd)  - [  2.641159060000000, -0.335669130000000, -0.000000000000000 ]  - [  0.335669130000000,  2.641159070000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.819134350000000 ]- # 3 (F)  - [ -1.673166980000000,  0.340722480000000, -0.854121570000000 ]  - [  0.381673190000000, -0.769202200000000,  0.315147720000000 ]  - [ -0.854268700000000,  0.293385230000000, -1.268168570000000 ]- # 4 (F)  - [ -1.307999895836317, -0.592502506623553,  0.699986718932566 ]  - [ -0.551551792162458, -1.134369284163682,  0.582117117385439 ]  - [  0.681213409830846,  0.593125781066942, -1.268168570000001 ]- # 5 (F)  - [ -1.307999895836317, -0.592502506623553,  0.699986718932566 ]  - [ -0.551551792162458, -1.134369284163682,  0.582117117385439 ]  - [  0.681213409830846,  0.593125781066942, -1.268168570000001 ]- # 6 (F)  - [ -0.682386893987479,  0.190353956282423,  0.154134851067434 ]  - [  0.231304672347849, -1.759982286012520, -0.897264837385440 ]  - [  0.173055290169153, -0.886511011066942, -1.268168570000001 ]- # 7 (F)  - [ -1.673166980000000,  0.340722480000000, -0.854121570000000 ]  - [  0.381673190000000, -0.769202200000000,  0.315147720000000 ]  - [ -0.854268700000000,  0.293385230000000, -1.268168570000000 ]- # 8 (F)  - [ -0.682386893987479,  0.190353956282423,  0.154134851067434 ]  - [  0.231304672347849, -1.759982286012520, -0.897264837385440 ]  - [  0.173055290169153, -0.886511011066942, -1.268168570000001 ]dielectric_constant:  - [  2.533337100000000, -0.000000260000000,  0.000000000000000 ]  - [  0.000000260000000,  2.533337100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.593308050000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000004602586,  0.0000000000000000 ]  forces:  - [  -0.2942497400000000, -0.0000043900000000, -0.0000533700000000 ]  - [   0.0302931700000000,  0.0035277700000000, -0.0002584300000000 ]  - [   0.0066924100000000, -0.0171459800000000, -0.0038753600000000 ]  - [   0.0005950700000000,  0.0136240700000000,  0.0041292900000000 ]  - [   0.0027552900000000, -0.0032332700000000, -0.0056679300000000 ]  - [  -0.0009160800000000,  0.0053516200000000,  0.0056772100000000 ]  - 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[   0.0000000000000000,  0.0000000000000000, -0.3043305800000000 ]  - [  -0.0002573900000000,  0.0046235000000000, -0.0186268600000000 ]  - [  -0.0038753700000000, -0.0025346600000000, -0.0186268600000000 ]  - [   0.0041327600000000, -0.0020888500000000, -0.0186268600000000 ]  - [  -0.0056781500000000,  0.0032971000000000,  0.0122021600000000 ]  - [   0.0056944500000000,  0.0032688700000000,  0.0122021600000000 ]  - [  -0.0000163000000000, -0.0065659700000000,  0.0122021600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0070802100000000 ]  - [   0.0056681100000000,  0.0032608700000000,  0.0122019100000000 ]  - [  -0.0056580500000000,  0.0032783000000000,  0.0122019100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0070989300000000 ]  - [  -0.0000100600000000, -0.0065391700000000,  0.0122019100000000 ]  - [   0.0141385900000000, -0.0121048200000000,  0.0072311700000000 ]  - [  -0.0175523800000000, -0.0061919700000000,  0.0072311700000000 ]  - [   0.0034137900000000,  0.0182967900000000,  0.0072311700000000 ]  - 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