# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64a51fd3-240c-41dc-af1e-9abc25bb386b/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 NaBiF6 / R-3 (148) / materials id 27420](https://mdr.nims.go.jp/datasets/636c13ed-1604-481d-ab2e-4ac9c1804dc2)

## 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:  - [     2.723146360000002,     1.572209463333332,     5.141957959999995 ] # a  - [    -2.723146509999997,     1.572209193333332,     5.141957959999995 ] # b  - [     0.000000150000003,    -3.144418656666668,     5.141957959999995 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 22.989769  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: F  # 3    coordinates: [  0.234772950000000,  0.629074360000001,  0.906236430000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.629074360000000,  0.906236430000001,  0.234772950000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.906236430000000,  0.234772950000001,  0.629074360000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.765227060000000,  0.370925650000000,  0.093763570000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.370925650000000,  0.093763570000000,  0.765227060000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.093763570000000,  0.765227060000000,  0.370925650000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.183611126916474,     0.106007945274171,     0.064826149090751 ] # a*  - [    -0.183611137427162,     0.106007927756357,     0.064826149090751 ] # b*  - [     0.000000010510688,    -0.212015873030529,     0.064826149090751 ] # c*unit_cell:  lattice:  - [     5.446292870000000,     0.000000270000000,     0.000000000000000 ] # a  - [    -2.723146660000000,     4.716627850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425873879999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 4  - symbol: F  # 7    coordinates: [  0.978078370000000,  0.350458150000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.372379780000000,  0.021921630000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.649541850000000,  0.627620220000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.688588300000000,  0.982875190000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.294286890000000,  0.311411700000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.017124810000000,  0.705713110000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.644745030000000,  0.683791480000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.039046450000000,  0.355254970000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 15    coordinates: [  0.316208520000000,  0.960953550000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.355254970000000,  0.316208520000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 17    coordinates: [  0.960953550000000,  0.644745030000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 18    coordinates: [  0.683791480000000,  0.039046450000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 19    coordinates: [  0.311411700000000,  0.017124810000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.705713110000000,  0.688588300000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.982875190000000,  0.294286890000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.021921630000000,  0.649541850000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.627620220000000,  0.978078370000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.350458150000000,  0.372379780000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 12supercell:  lattice:  - [    10.892585739999999,     0.000000540000000,     0.000000000000000 ] # a  - [    -5.446293320000000,     9.433255700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425873879999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.489039185000000,  0.175229075000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.989039185000000,  0.175229075000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.489039185000000,  0.675229075000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.989039185000000,  0.675229075000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.186189890000000,  0.010960815000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.686189890000000,  0.010960815000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.186189890000000,  0.510960815000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.686189890000000,  0.510960815000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.324770925000000,  0.313810110000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.824770925000000,  0.313810110000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.324770925000000,  0.813810110000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.824770925000000,  0.813810110000000,  0.256694580000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.344294150000000,  0.491437595000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.844294150000000,  0.491437595000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.344294150000000,  0.991437595000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.844294150000000,  0.991437595000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.147143445000000,  0.155705850000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.647143445000000,  0.155705850000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.147143445000000,  0.655705850000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.647143445000000,  0.655705850000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.008562405000000,  0.352856555000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.508562405000000,  0.352856555000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.008562405000000,  0.852856555000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.508562405000000,  0.852856555000000,  0.076638760000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.322372515000000,  0.341895740000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.822372515000000,  0.341895740000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.322372515000000,  0.841895740000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.822372515000000,  0.841895740000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.019523225000000,  0.177627485000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.519523225000000,  0.177627485000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.019523225000000,  0.677627485000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.519523225000000,  0.677627485000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.158104260000000,  0.480476775000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.658104260000000,  0.480476775000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.158104260000000,  0.980476775000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.658104260000000,  0.980476775000000,  0.590027910000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.177627485000000,  0.158104260000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 62    coordinates: [  0.677627485000000,  0.158104260000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 63    coordinates: [  0.177627485000000,  0.658104260000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 64    coordinates: [  0.677627485000000,  0.658104260000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 65    coordinates: [  0.480476775000000,  0.322372515000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 66    coordinates: [  0.980476775000000,  0.322372515000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 67    coordinates: [  0.480476775000000,  0.822372515000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 68    coordinates: [  0.980476775000000,  0.822372515000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 69    coordinates: [  0.341895740000000,  0.019523225000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 70    coordinates: [  0.841895740000000,  0.019523225000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 71    coordinates: [  0.341895740000000,  0.519523225000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 72    coordinates: [  0.841895740000000,  0.519523225000000,  0.409972090000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 73    coordinates: [  0.155705850000000,  0.008562405000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.655705850000000,  0.008562405000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.155705850000000,  0.508562405000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.655705850000000,  0.508562405000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.352856555000000,  0.344294150000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.852856555000000,  0.344294150000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 79    coordinates: [  0.352856555000000,  0.844294150000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 80    coordinates: [  0.852856555000000,  0.844294150000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 81    coordinates: [  0.491437595000000,  0.147143445000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.991437595000000,  0.147143445000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.491437595000000,  0.647143445000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.991437595000000,  0.647143445000000,  0.923361240000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 85    coordinates: [  0.010960815000000,  0.324770925000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 86    coordinates: [  0.510960815000000,  0.324770925000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 87    coordinates: [  0.010960815000000,  0.824770925000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 88    coordinates: [  0.510960815000000,  0.824770925000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 89    coordinates: [  0.313810110000000,  0.489039185000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 90    coordinates: [  0.813810110000000,  0.489039185000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 91    coordinates: [  0.313810110000000,  0.989039185000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 92    coordinates: [  0.813810110000000,  0.989039185000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 93    coordinates: [  0.175229075000000,  0.186189890000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 94    coordinates: [  0.675229075000000,  0.186189890000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 95    coordinates: [  0.175229075000000,  0.686189890000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 96    coordinates: [  0.675229075000000,  0.686189890000000,  0.743305420000000 ]    mass: 18.998403    reduced_to: 45born_effective_charge:- # 1 (Na)  - [  1.158038140000000,  0.179143700000000, -0.000000000000000 ]  - [ -0.179143700000000,  1.158038140000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.330082670000000 ]- # 2 (Bi)  - [  3.726413280000000, -0.087100500000000,  0.000000000000000 ]  - [  0.087100500000000,  3.726413270000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.496557430000000 ]- # 3 (F)  - [ -1.001600720000000, -0.099894940000000,  0.332707810000000 ]  - [ -0.069213870000000, -0.626549750000000,  0.074515420000000 ]  - [  0.297450170000000,  0.083013040000000, -0.804440020000000 ]- # 4 (F)  - [ -0.647086229820001, -0.135465165717559, -0.101821657724287 ]  - [ -0.104784096997251, -0.981064240179999, -0.325391125427050 ]  - [ -0.076833684044414, -0.299105923616402, -0.804440020000000 ]- # 5 (F)  - [ -0.793538755266125,  0.189338501908174, -0.230886152275713 ]  - [  0.220019570745557, -0.834611714733875,  0.250875705427050 ]  - [ -0.220616485955586,  0.216092883616402, -0.804440020000000 ]- # 6 (F)  - [ -1.001600720000000, -0.099894940000000,  0.332707810000000 ]  - [ -0.069213870000000, -0.626549750000000,  0.074515420000000 ]  - [  0.297450170000000,  0.083013040000000, -0.804440020000000 ]- # 7 (F)  - [ -0.647086229820001, -0.135465165717559, -0.101821657724287 ]  - [ -0.104784096997251, -0.981064240179999, -0.325391125427050 ]  - [ -0.076833684044414, -0.299105923616402, -0.804440020000000 ]- # 8 (F)  - [ -0.793538755266125,  0.189338501908174, -0.230886152275713 ]  - [  0.220019570745557, -0.834611714733875,  0.250875705427050 ]  - [ -0.220616485955586,  0.216092883616402, -0.804440020000000 ]dielectric_constant:  - [  2.137403060000000, -0.000000090000000,  0.000000000000000 ]  - [  0.000000100000000,  2.137403060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.116867110000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000004957501,  0.0000000000000000 ]  forces:  - [  -0.0272972900000000,  0.0000007800000000, -0.0000055100000000 ]  - [   0.0018876400000000,  0.0003344100000000, -0.0000909300000000 ]  - [   0.0004924800000000, -0.0011406800000000, -0.0003355500000000 ]  - [  -0.0000886500000000,  0.0008064000000000,  0.0004268000000000 ]  - [  -0.0004707900000000, -0.0001867800000000,  0.0000524400000000 ]  - [   0.0003648600000000, -0.0000007800000000,  0.0000003400000000 ]  - 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[   0.0000000000000000,  0.0000000000000000, -0.0322766500000000 ]  - [  -0.0000918400000000,  0.0004394800000000, -0.0018578300000000 ]  - [  -0.0003346800000000, -0.0002992700000000, -0.0018578300000000 ]  - [   0.0004265200000000, -0.0001402000000000, -0.0018578300000000 ]  - [   0.0000522300000000, -0.0003630300000000,  0.0009849400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008390500000000 ]  - [  -0.0003405100000000,  0.0001362800000000,  0.0009849400000000 ]  - [   0.0002882700000000,  0.0002267500000000,  0.0009849400000000 ]  - [  -0.0003393000000000,  0.0001352000000000,  0.0009846200000000 ]  - [   0.0002867400000000,  0.0002262400000000,  0.0009846200000000 ]  - [   0.0000525600000000, -0.0003614400000000,  0.0009846200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008387500000000 ]  - [   0.0011174800000000,  0.0061839100000000,  0.0025200100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011163800000000 ]  - [   0.0047966800000000, -0.0040597200000000,  0.0025200100000000 ]  - 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