# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24a10c35-180b-41a1-8708-6a606984eeda/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 Na2LiBe2F7 / P-42_1m (113) / materials id 12240](https://mdr.nims.go.jp/datasets/df74b535-e16a-4d50-981e-d95f4ca86482)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.583350210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.583350210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.802758490000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Be # 3    coordinates: [  0.359021590000000,  0.859021590000000,  0.931740540000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.140978410000000,  0.359021590000000,  0.068259460000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.640978410000000,  0.140978410000000,  0.931740540000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.859021590000000,  0.640978410000000,  0.068259460000000 ]    mass: 9.012182  - symbol: F  # 7    coordinates: [  0.684424700000000,  0.583396920000000,  0.206804580000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.315575300000000,  0.416603080000000,  0.206804580000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.583396920000000,  0.315575300000000,  0.793195420000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.416603080000000,  0.684424700000000,  0.793195420000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.818721950000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.181278050000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.141384770000000,  0.358615230000000,  0.751834750000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.358615230000000,  0.858615230000000,  0.248165250000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.641384770000000,  0.141384770000000,  0.248165250000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.858615230000000,  0.641384770000000,  0.751834750000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.815575300000000,  0.083396920000000,  0.793195420000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.083396920000000,  0.184424700000000,  0.206804580000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.916603080000000,  0.815575300000000,  0.206804580000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.184424700000000,  0.916603080000000,  0.793195420000000 ]    mass: 18.998403  - symbol: Na # 21    coordinates: [  0.665874030000000,  0.834125970000000,  0.492247300000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.834125970000000,  0.334125970000000,  0.507752700000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.165874030000000,  0.665874030000000,  0.507752700000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.334125970000000,  0.165874030000000,  0.492247300000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [     0.131867838396982,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.131867838396982,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.208213675970203 ] # c*unit_cell:  lattice:  - [     7.583350210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.583350210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.802758490000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.359021590000000,  0.859021590000000,  0.931740540000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.140978410000000,  0.359021590000000,  0.068259460000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.640978410000000,  0.140978410000000,  0.931740540000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.859021590000000,  0.640978410000000,  0.068259460000000 ]    mass: 9.012182    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.684424700000000,  0.583396920000000,  0.206804580000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.315575300000000,  0.416603080000000,  0.206804580000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.583396920000000,  0.315575300000000,  0.793195420000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.416603080000000,  0.684424700000000,  0.793195420000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.818721950000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.181278050000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.141384770000000,  0.358615230000000,  0.751834750000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.358615230000000,  0.858615230000000,  0.248165250000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.641384770000000,  0.141384770000000,  0.248165250000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.858615230000000,  0.641384770000000,  0.751834750000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.815575300000000,  0.083396920000000,  0.793195420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.083396920000000,  0.184424700000000,  0.206804580000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.916603080000000,  0.815575300000000,  0.206804580000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.184424700000000,  0.916603080000000,  0.793195420000000 ]    mass: 18.998403    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.665874030000000,  0.834125970000000,  0.492247300000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.834125970000000,  0.334125970000000,  0.507752700000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.165874030000000,  0.665874030000000,  0.507752700000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.334125970000000,  0.165874030000000,  0.492247300000000 ]    mass: 22.989769    reduced_to: 24supercell:  lattice:  - [     7.583350210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.583350210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.605516980000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.359021590000000,  0.859021590000000,  0.465870270000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.359021590000000,  0.859021590000000,  0.965870270000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.140978410000000,  0.359021590000000,  0.034129730000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.140978410000000,  0.359021590000000,  0.534129730000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 9    coordinates: [  0.640978410000000,  0.140978410000000,  0.465870270000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.640978410000000,  0.140978410000000,  0.965870270000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.859021590000000,  0.640978410000000,  0.034129730000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.859021590000000,  0.640978410000000,  0.534129730000000 ]    mass: 9.012182    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.684424700000000,  0.583396920000000,  0.103402290000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.684424700000000,  0.583396920000000,  0.603402290000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.315575300000000,  0.416603080000000,  0.103402290000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.315575300000000,  0.416603080000000,  0.603402290000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.583396920000000,  0.315575300000000,  0.396597710000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.583396920000000,  0.315575300000000,  0.896597710000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.416603080000000,  0.684424700000000,  0.396597710000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.416603080000000,  0.684424700000000,  0.896597710000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.409360975000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.909360975000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.090639025000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.590639025000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.141384770000000,  0.358615230000000,  0.375917375000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.141384770000000,  0.358615230000000,  0.875917375000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.358615230000000,  0.858615230000000,  0.124082625000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.358615230000000,  0.858615230000000,  0.624082625000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.641384770000000,  0.141384770000000,  0.124082625000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.641384770000000,  0.141384770000000,  0.624082625000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.858615230000000,  0.641384770000000,  0.375917375000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.858615230000000,  0.641384770000000,  0.875917375000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.815575300000000,  0.083396920000000,  0.396597710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.815575300000000,  0.083396920000000,  0.896597710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.083396920000000,  0.184424700000000,  0.103402290000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.083396920000000,  0.184424700000000,  0.603402290000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.916603080000000,  0.815575300000000,  0.103402290000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.916603080000000,  0.815575300000000,  0.603402290000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.184424700000000,  0.916603080000000,  0.396597710000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.184424700000000,  0.916603080000000,  0.896597710000000 ]    mass: 18.998403    reduced_to: 39  - symbol: Na # 41    coordinates: [  0.665874030000000,  0.834125970000000,  0.246123650000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.665874030000000,  0.834125970000000,  0.746123650000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.834125970000000,  0.334125970000000,  0.253876350000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.834125970000000,  0.334125970000000,  0.753876350000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.165874030000000,  0.665874030000000,  0.253876350000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.165874030000000,  0.665874030000000,  0.753876350000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.334125970000000,  0.165874030000000,  0.246123650000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.334125970000000,  0.165874030000000,  0.746123650000000 ]    mass: 22.989769    reduced_to: 47born_effective_charge:- # 1 (Li)  - [  1.054149480000000,  0.015243090000000,  0.000000000000000 ]  - [ -0.015243090000000,  1.054149480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.858376780000000 ]- # 2 (Li)  - [  1.054149480000000, -0.015243090000000,  0.000000000000000 ]  - [  0.015243090000000,  1.054149480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.858376780000000 ]- # 3 (Be)  - [  1.673355450000000,  0.013413540000000,  0.001774680000000 ]  - [  0.013413540000000,  1.673355450000000,  0.001774680000000 ]  - [  0.014860410000000,  0.014860410000000,  1.691995030000000 ]- # 4 (Be)  - [  1.673355450000000, -0.013413540000000,  0.001774680000000 ]  - [ -0.013413540000000,  1.673355450000000, -0.001774680000000 ]  - [  0.014860410000000, -0.014860410000000,  1.691995030000000 ]- # 5 (Be)  - [  1.673355450000000,  0.013413540000000, -0.001774680000000 ]  - [  0.013413540000000,  1.673355450000000, -0.001774680000000 ]  - [ -0.014860410000000, -0.014860410000000,  1.691995030000000 ]- # 6 (Be)  - [  1.673355450000000, -0.013413540000000, -0.001774680000000 ]  - [ -0.013413540000000,  1.673355450000000,  0.001774680000000 ]  - [ -0.014860410000000,  0.014860410000000,  1.691995030000000 ]- # 7 (F)  - [ -1.115913450000000, -0.116961310000000,  0.087227250000000 ]  - [ -0.087923250000000, -0.832028300000000,  0.011832250000000 ]  - [  0.069827770000000,  0.013454520000000, -0.829691920000000 ]- # 8 (F)  - [ -1.115913450000000, -0.116961310000000, -0.087227250000000 ]  - [ -0.087923250000000, -0.832028300000000, -0.011832250000000 ]  - [ -0.069827770000000, -0.013454520000000, -0.829691920000000 ]- # 9 (F)  - [ -0.832028300000000,  0.087923250000000, -0.011832250000000 ]  - [  0.116961310000000, -1.115913450000000,  0.087227250000000 ]  - [ -0.013454520000000,  0.069827770000000, -0.829691920000000 ]- # 10 (F)  - [ -0.832028300000000,  0.087923250000000,  0.011832250000000 ]  - [  0.116961310000000, -1.115913450000000, -0.087227250000000 ]  - [  0.013454520000000, -0.069827770000000, -0.829691920000000 ]- # 11 (F)  - [ -1.053422860000000, -0.389856860000000,  0.000000000000000 ]  - [ -0.389856860000000, -1.053422860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.753430850000000 ]- # 12 (F)  - [ -1.053422860000000,  0.389856860000000,  0.000000000000000 ]  - [  0.389856860000000, -1.053422860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.753430850000000 ]- # 13 (F)  - [ -0.795822510000000,  0.023822910000000,  0.005014520000000 ]  - [  0.023822910000000, -0.795822510000000, -0.005014520000000 ]  - [ -0.005934470000000,  0.005934470000000, -1.200609620000000 ]- # 14 (F)  - [ -0.795822510000000, -0.023822910000000,  0.005014520000000 ]  - [ -0.023822910000000, -0.795822510000000,  0.005014520000000 ]  - [ -0.005934470000000, -0.005934470000000, -1.200609620000000 ]- # 15 (F)  - [ -0.795822510000000, -0.023822910000000, -0.005014520000000 ]  - [ -0.023822910000000, -0.795822510000000, -0.005014520000000 ]  - [  0.005934470000000,  0.005934470000000, -1.200609620000000 ]- # 16 (F)  - [ -0.795822510000000,  0.023822910000000, -0.005014520000000 ]  - [  0.023822910000000, -0.795822510000000,  0.005014520000000 ]  - [  0.005934470000000, -0.005934470000000, -1.200609620000000 ]- # 17 (F)  - [ -1.115913450000000,  0.116961310000000,  0.087227250000000 ]  - [  0.087923250000000, -0.832028300000000, -0.011832250000000 ]  - [  0.069827770000000, -0.013454520000000, -0.829691920000000 ]- # 18 (F)  - [ -0.832028300000000, -0.087923250000000,  0.011832250000000 ]  - [ -0.116961310000000, -1.115913450000000,  0.087227250000000 ]  - [  0.013454520000000,  0.069827770000000, -0.829691920000000 ]- # 19 (F)  - [ -0.832028300000000, -0.087923250000000, -0.011832250000000 ]  - [ -0.116961310000000, -1.115913450000000, -0.087227250000000 ]  - [ -0.013454520000000, -0.069827770000000, -0.829691920000000 ]- # 20 (F)  - [ -1.115913450000000,  0.116961310000000, -0.087227250000000 ]  - [  0.087923250000000, -0.832028300000000,  0.011832250000000 ]  - [ -0.069827770000000,  0.013454520000000, -0.829691920000000 ]- # 21 (Na)  - [  1.070045500000000, -0.051823100000000, -0.024074830000000 ]  - [ -0.051823100000000,  1.070045500000000,  0.024074830000000 ]  - [ -0.005291140000000,  0.005291140000000,  1.115525470000000 ]- # 22 (Na)  - [  1.070045500000000,  0.051823100000000, -0.024074830000000 ]  - [  0.051823100000000,  1.070045500000000, -0.024074830000000 ]  - [ -0.005291140000000, -0.005291140000000,  1.115525470000000 ]- # 23 (Na)  - [  1.070045500000000,  0.051823100000000,  0.024074830000000 ]  - [  0.051823100000000,  1.070045500000000,  0.024074830000000 ]  - [  0.005291140000000,  0.005291140000000,  1.115525470000000 ]- # 24 (Na)  - [  1.070045500000000, -0.051823100000000,  0.024074830000000 ]  - [ -0.051823100000000,  1.070045500000000, -0.024074830000000 ]  - [  0.005291140000000, -0.005291140000000,  1.115525470000000 ]dielectric_constant:  - [  1.836162520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.836162520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.826460980000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0646596200000000, -0.0000069600000000, -0.0007449400000000 ]  - [  -0.0007537600000000,  0.0000057700000000,  0.0000014300000000 ]  - [   0.0014533300000000,  0.0008329300000000, -0.0000011500000000 ]  - [   0.0004263500000000,  0.0002083800000000, -0.0000020800000000 ]  - [  -0.0003596200000000, -0.0001765400000000,  0.0001065100000000 ]  - [  -0.0006462300000000, -0.0054012600000000,  0.0000586100000000 ]  - [   0.0126470100000000,  0.0033424700000000, -0.0005189000000000 ]  - [   0.0006306100000000, -0.0001720300000000, -0.0002923500000000 ]  - [  -0.0003296000000000, -0.0001447800000000, -0.0001231300000000 ]  - [  -0.0006578300000000, -0.0053494000000000, -0.0000940300000000 ]  - [   0.0126694700000000,  0.0034302100000000,  0.0005973200000000 ]  - 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[   0.0000000000000000,  0.0000000000000000,  0.0013308700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013573100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008379600000000 ]  - [   0.0001906800000000,  0.0001865800000000, -0.0017853400000000 ]  - [  -0.0012230200000000, -0.0004744900000000,  0.0028363300000000 ]  - [   0.0005257100000000, -0.0011766300000000,  0.0029572200000000 ]  - [  -0.0001360600000000,  0.0002361600000000, -0.0016853000000000 ]  - [  -0.0005257100000000,  0.0011766300000000,  0.0029572200000000 ]  - [   0.0001360600000000, -0.0002361600000000, -0.0016853000000000 ]  - [  -0.0001906800000000, -0.0001865800000000, -0.0017853400000000 ]  - [   0.0012230200000000,  0.0004744900000000,  0.0028363300000000 ]  - [  -0.0000707300000000,  0.0001224000000000, -0.0007864500000000 ]  - [   0.0012512000000000, -0.0012344700000000,  0.0009066300000000 ]  - [   0.0011831500000000,  0.0012955700000000,  0.0009596100000000 ]  - [  -0.0001680300000000, -0.0000282700000000, -0.0007314800000000 ]  - 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[  -0.0006756700000000, -0.0033740400000000,  0.0017284800000000 ]  - [   0.0006172200000000, -0.0001652400000000,  0.0006543700000000 ]  - [   0.0126140300000000, -0.0053405800000000, -0.0038782000000000 ]  - [  -0.1710953000000000,  0.0176515800000000, -0.0083059000000000 ]  - [  -0.0010292400000000, -0.0000584300000000,  0.0002013500000000 ]  - [  -0.0007145300000000, -0.0006689400000000,  0.0002335100000000 ]  - [  -0.0018309100000000, -0.0021512100000000, -0.0003476400000000 ]  - [   0.0147726100000000,  0.0125930800000000,  0.0038705600000000 ]  - [   0.0002255500000000, -0.0003246500000000, -0.0009246500000000 ]  - [   0.0014339900000000,  0.0006706900000000,  0.0001358900000000 ]  - [   0.0073037100000000,  0.0021304400000000, -0.0003042400000000 ]  - [  -0.0008301600000000, -0.0001437400000000,  0.0007045300000000 ]  - [  -0.0033073600000000,  0.0005846800000000, -0.0008944800000000 ]  - [   0.0008983200000000,  0.0001822500000000,  0.0002830300000000 ]  - [   0.0023274200000000,  0.0003926500000000, -0.0003017800000000 ]  - 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[  -0.0062621100000000, -0.0017737300000000,  0.0001591200000000 ]  - [  -0.0020090800000000, -0.0003609000000000, -0.0001275500000000 ]- atom:    5  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0003387400000000, -0.0001541000000000,  0.0002502500000000 ]  - [   0.0006269700000000,  0.0033924100000000, -0.0017384100000000 ]  - [  -0.0006077400000000,  0.0001521200000000, -0.0006563300000000 ]  - [  -0.0126970400000000,  0.0054105500000000,  0.0038762700000000 ]  - [   0.1745646000000000, -0.0212118500000000,  0.0127974300000000 ]  - [   0.0009995400000000,  0.0000245100000000, -0.0002283800000000 ]  - [   0.0007586400000000,  0.0006441700000000, -0.0002191000000000 ]  - [   0.0018967800000000,  0.0021231900000000,  0.0003604000000000 ]  - [  -0.0147493000000000, -0.0124942100000000, -0.0039340100000000 ]  - [  -0.0002086000000000,  0.0003539900000000,  0.0009121300000000 ]  - [  -0.0014690600000000, -0.0006426700000000, -0.0001170800000000 ]  - 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