# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0228acb1-1d4f-4b22-94fe-59edd73f8486/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 Rb2HfF6 / P-3m1 (164) / materials id 13947](https://mdr.nims.go.jp/datasets/2e9b7b46-ca25-47ae-b792-831fc27a6c1f)

## 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-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.104947800000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.052473900000000,     5.287039880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.802759220000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.842480120000000,  0.684960230000000,  0.228280100000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.842480120000000,  0.157519880000000,  0.228280100000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.315039770000000,  0.157519880000000,  0.228280100000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.157519880000000,  0.315039770000000,  0.771719900000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.157519880000000,  0.842480120000000,  0.771719900000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.684960230000000,  0.842480120000000,  0.771719900000000 ]    mass: 18.998403  - symbol: Rb # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.304606360000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.695393640000000 ]    mass: 85.467800  - symbol: Hf # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.163801564363908,     0.094570877343184,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.189141754686367,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.208213644322565 ] # c*unit_cell:  lattice:  - [     6.104947800000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.052473900000000,     5.287039880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.802759220000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.842480120000000,  0.684960230000000,  0.228280100000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.842480120000000,  0.157519880000000,  0.228280100000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.315039770000000,  0.157519880000000,  0.228280100000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.157519880000000,  0.315039770000000,  0.771719900000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.157519880000000,  0.842480120000000,  0.771719900000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.684960230000000,  0.842480120000000,  0.771719900000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.304606360000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.695393640000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Hf # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 9supercell:  lattice:  - [    12.209895599999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.104947800000000,    10.574079760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.408277660000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.421240060000000,  0.342480115000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.921240060000000,  0.342480115000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.421240060000000,  0.842480115000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.921240060000000,  0.842480115000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.421240060000000,  0.342480115000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.921240060000000,  0.342480115000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.421240060000000,  0.842480115000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.921240060000000,  0.842480115000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.421240060000000,  0.342480115000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.921240060000000,  0.342480115000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.421240060000000,  0.842480115000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.921240060000000,  0.842480115000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.421240060000000,  0.078759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.921240060000000,  0.078759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.421240060000000,  0.578759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.921240060000000,  0.578759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.421240060000000,  0.078759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.921240060000000,  0.078759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 19    coordinates: [  0.421240060000000,  0.578759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 20    coordinates: [  0.921240060000000,  0.578759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 21    coordinates: [  0.421240060000000,  0.078759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.921240060000000,  0.078759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 23    coordinates: [  0.421240060000000,  0.578759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 24    coordinates: [  0.921240060000000,  0.578759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.157519885000000,  0.078759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.657519885000000,  0.078759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.157519885000000,  0.578759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.657519885000000,  0.578759940000000,  0.076093366666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.157519885000000,  0.078759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.657519885000000,  0.078759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.157519885000000,  0.578759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.657519885000000,  0.578759940000000,  0.409426700000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.157519885000000,  0.078759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.657519885000000,  0.078759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.157519885000000,  0.578759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.657519885000000,  0.578759940000000,  0.742760033333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.078759940000000,  0.157519885000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.578759940000000,  0.157519885000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.078759940000000,  0.657519885000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.578759940000000,  0.657519885000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.078759940000000,  0.157519885000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.578759940000000,  0.157519885000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.078759940000000,  0.657519885000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.578759940000000,  0.657519885000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.078759940000000,  0.157519885000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.578759940000000,  0.157519885000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.078759940000000,  0.657519885000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.578759940000000,  0.657519885000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.078759940000000,  0.421240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.578759940000000,  0.421240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.078759940000000,  0.921240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.578759940000000,  0.921240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.078759940000000,  0.421240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.578759940000000,  0.421240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.078759940000000,  0.921240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.578759940000000,  0.921240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.078759940000000,  0.421240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.578759940000000,  0.421240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.078759940000000,  0.921240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.578759940000000,  0.921240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.342480115000000,  0.421240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.842480115000000,  0.421240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.342480115000000,  0.921240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.842480115000000,  0.921240060000000,  0.257239966666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.342480115000000,  0.421240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.842480115000000,  0.421240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.342480115000000,  0.921240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 68    coordinates: [  0.842480115000000,  0.921240060000000,  0.590573300000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 69    coordinates: [  0.342480115000000,  0.421240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 70    coordinates: [  0.842480115000000,  0.421240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 71    coordinates: [  0.342480115000000,  0.921240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 72    coordinates: [  0.842480115000000,  0.921240060000000,  0.923906633333333 ]    mass: 18.998403    reduced_to: 61  - symbol: Rb # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.101535453333333 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.101535453333333 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.101535453333333 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.101535453333333 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 77    coordinates: [  0.166666665000000,  0.333333335000000,  0.434868786666667 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 78    coordinates: [  0.666666665000000,  0.333333335000000,  0.434868786666667 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 79    coordinates: [  0.166666665000000,  0.833333335000000,  0.434868786666667 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 80    coordinates: [  0.666666665000000,  0.833333335000000,  0.434868786666667 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.768202120000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.768202120000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.768202120000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.768202120000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.231797880000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.231797880000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.231797880000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.231797880000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.565131213333333 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.565131213333333 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.565131213333333 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.565131213333333 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.898464546666667 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.898464546666667 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.898464546666667 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.898464546666667 ]    mass: 85.467800    reduced_to: 85  - symbol: Hf # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 178.490000    reduced_to: 97born_effective_charge:- # 1 (F)  - [ -0.818125410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.471906370000000,  0.486779890000000 ]  - [ -0.000000000000000,  0.490990090000000, -1.099318220000000 ]- # 2 (F)  - [ -1.308461130000000,  0.283095459743708,  0.421563750506108 ]  - [  0.283095460126869, -0.981570650000000, -0.243389945000000 ]  - [  0.425209891234162, -0.245495045000000, -1.099318220000000 ]- # 3 (F)  - [ -1.308461130000000, -0.283095459743709, -0.421563750506108 ]  - [ -0.283095460126869, -0.981570650000000, -0.243389945000000 ]  - [ -0.425209891234162, -0.245495045000000, -1.099318220000000 ]- # 4 (F)  - [ -0.818125410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.471906370000000,  0.486779890000000 ]  - [ -0.000000000000000,  0.490990090000000, -1.099318220000000 ]- # 5 (F)  - [ -1.308461130000000,  0.283095459743708,  0.421563750506108 ]  - [  0.283095460126869, -0.981570650000000, -0.243389945000000 ]  - [  0.425209891234162, -0.245495045000000, -1.099318220000000 ]- # 6 (F)  - [ -1.308461130000000, -0.283095459743709, -0.421563750506108 ]  - [ -0.283095460126869, -0.981570650000000, -0.243389945000000 ]  - [ -0.425209891234162, -0.245495045000000, -1.099318220000000 ]- # 7 (Rb)  - [  1.287434950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.287434950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.271437830000000 ]- # 8 (Rb)  - [  1.287434950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.287434950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.271437830000000 ]- # 9 (Hf)  - [  4.295225430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.295225430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.053033650000000 ]dielectric_constant:  - [  2.228952670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.228952670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.176551520000000 ]displacements:- atom:    1  displacement:    [  -0.0050000000025378,  0.0086602540363792,  0.0000000000000000 ]  forces:  - [   0.0098423600000000, -0.1037390100000000,  0.0625003400000000 ]  - [  -0.0006252200000000, -0.0006799300000000,  0.0011812300000000 ]  - [  -0.0007247100000000,  0.0014287700000000,  0.0005894900000000 ]  - [   0.0006024700000000,  0.0006635300000000,  0.0007986300000000 ]  - [   0.0001619800000000, -0.0009182300000000,  0.0006323900000000 ]  - [  -0.0000811700000000, -0.0002806000000000,  0.0007319200000000 ]  - [  -0.0001293000000000,  0.0003012400000000,  0.0005335800000000 ]  - [   0.0001281500000000,  0.0000621500000000,  0.0006301300000000 ]  - [   0.0001624000000000, -0.0009204500000000,  0.0007029000000000 ]  - [  -0.0000813800000000, -0.0002807600000000,  0.0007712600000000 ]  - [  -0.0002090400000000,  0.0002585900000000,  0.0005383100000000 ]  - [   0.0002077600000000,  0.0001089000000000,  0.0005943200000000 ]  - [  -0.0037866800000000,  0.0044474500000000,  0.0022742100000000 ]  - [   0.0002389500000000,  0.0001765800000000,  0.0008224400000000 ]  - [  -0.0064367100000000,  0.0087053100000000,  0.0022012500000000 ]  - [  -0.0002691900000000, -0.0001198000000000,  0.0011155700000000 ]  - [  -0.0005667700000000,  0.0003677800000000,  0.0004069900000000 ]  - [   0.0000207200000000,  0.0000951500000000,  0.0006186300000000 ]  - [   0.0000293700000000, -0.0001179900000000,  0.0007264900000000 ]  - [  -0.0001959100000000,  0.0000576700000000,  0.0007430900000000 ]  - [  -0.0006295500000000,  0.0003310500000000,  0.0012864400000000 ]  - [  -0.0000457700000000,  0.0001451200000000,  0.0007369100000000 ]  - [  -0.0000258600000000, -0.0001495000000000, -0.0002890300000000 ]  - [  -0.0000523600000000,  0.0000517400000000,  0.0006439000000000 ]  - [   0.0032293900000000,  0.0025266800000000,  0.0019142400000000 ]  - [  -0.0005688500000000,  0.0006433200000000,  0.0008916100000000 ]  - [  -0.0005751200000000,  0.0000512200000000,  0.0008416600000000 ]  - [   0.0070670800000000,  0.0032971900000000,  0.0037346000000000 ]  - [   0.0006817000000000,  0.0003307300000000,  0.0004815500000000 ]  - [  -0.0001260600000000,  0.0001346200000000,  0.0005275900000000 ]  - [   0.0000056400000000,  0.0000468100000000,  0.0007350700000000 ]  - [   0.0002879500000000, -0.0001376900000000,  0.0007144300000000 ]  - [   0.0006822800000000,  0.0002578900000000,  0.0012288100000000 ]  - [   0.0000067400000000,  0.0002217600000000,  0.0008104400000000 ]  - [  -0.0001300700000000,  0.0000471800000000,  0.0005162100000000 ]  - [   0.0002890400000000, -0.0002010700000000,  0.0000433600000000 ]  - [   0.0005705700000000,  0.0002952600000000, -0.0009944000000000 ]  - [  -0.0006577800000000,  0.0010033100000000, -0.0016665700000000 ]  - [  -0.0000945700000000,  0.0003055400000000, -0.0008019500000000 ]  - [   0.0002031400000000, -0.0002971700000000,  0.0003139800000000 ]  - [   0.0000699000000000,  0.0002222400000000, -0.0009615600000000 ]  - [  -0.0000691500000000,  0.0003044400000000, -0.0009664900000000 ]  - [  -0.0000229100000000,  0.0003727900000000, -0.0009754700000000 ]  - [   0.0000366200000000,  0.0003409200000000, -0.0011799700000000 ]  - [   0.0005082000000000, -0.0000957100000000, -0.0004758900000000 ]  - [  -0.0007765700000000,  0.0006469900000000, -0.0001995400000000 ]  - [  -0.0001292400000000,  0.0002611700000000, -0.0006649500000000 ]  - [  -0.0008794400000000,  0.0170855900000000, -0.0105509600000000 ]  - [  -0.0000571300000000, -0.0001770400000000, -0.0006381800000000 ]  - [   0.0007899900000000, -0.0020093800000000, -0.0020797900000000 ]  - [   0.0007865700000000,  0.0003110300000000, -0.0011003900000000 ]  - [  -0.0003166500000000,  0.0004008500000000, -0.0005113400000000 ]  - [   0.0001919600000000, -0.0001722000000000, -0.0009839400000000 ]  - [   0.0005273600000000, -0.0004248500000000, -0.0012462900000000 ]  - [   0.0003475200000000, -0.0000836800000000, -0.0009544600000000 ]  - [   0.0000166600000000,  0.0000516900000000, -0.0009053000000000 ]  - [  -0.0004774500000000, -0.0002085500000000, -0.0006092200000000 ]  - [   0.0050889900000000, -0.0073301200000000, -0.0015508100000000 ]  - [   0.0006348100000000,  0.0004338300000000, -0.0005676200000000 ]  - [  -0.0012855000000000,  0.0013558800000000,  0.0000220500000000 ]  - [   0.0001146800000000, -0.0009870100000000,  0.0003703100000000 ]  - [  -0.0006988100000000, -0.0005032900000000, -0.0012656400000000 ]  - [  -0.0006998700000000,  0.0004709200000000, -0.0011380000000000 ]  - [   0.0002307600000000,  0.0002353700000000, -0.0005109300000000 ]  - [  -0.0003839700000000, -0.0003842700000000, -0.0012206900000000 ]  - [  -0.0003152600000000, -0.0002176900000000, -0.0010043500000000 ]  - [  -0.0003160200000000, -0.0000398000000000, -0.0009377400000000 ]  - [  -0.0000454100000000,  0.0000093400000000, -0.0009200800000000 ]  - [  -0.0053915000000000, -0.0028081600000000, -0.0083263700000000 ]  - [  -0.0004124000000000, -0.0004929300000000, -0.0006100800000000 ]  - [  -0.0004162900000000,  0.0007877200000000, -0.0003008400000000 ]  - [   0.0009323200000000,  0.0009535700000000, -0.0002321100000000 ]  - [  -0.0011546800000000,  0.0021111200000000, -0.0010031400000000 ]  - [   0.0019400400000000,  0.0017946100000000, -0.0004317500000000 ]  - [  -0.0000619200000000, -0.0010265000000000, -0.0004959300000000 ]  - [  -0.0001003800000000, -0.0018200900000000, -0.0013418600000000 ]  - [  -0.0000729800000000,  0.0002037100000000, -0.0001962600000000 ]  - [   0.0001153300000000,  0.0001943300000000,  0.0000315800000000 ]  - [  -0.0000123400000000, -0.0002612600000000, -0.0001309900000000 ]  - [   0.0000104900000000, -0.0001615500000000, -0.0003087300000000 ]  - [   0.0003390700000000,  0.0005959700000000,  0.0001124200000000 ]  - [  -0.0001171900000000,  0.0004772300000000, -0.0004204700000000 ]  - [  -0.0000036200000000, -0.0003849400000000, -0.0004854500000000 ]  - [  -0.0000115300000000, -0.0009628100000000,  0.0005504000000000 ]  - [  -0.0007246800000000,  0.0002174800000000,  0.0015965400000000 ]  - [   0.0003092200000000, -0.0000855500000000,  0.0003945500000000 ]  - [   0.0007511900000000, -0.0005313300000000, -0.0005576100000000 ]  - [  -0.0005280400000000, -0.0000057500000000, -0.0001839100000000 ]  - [  -0.0000467400000000,  0.0001510300000000,  0.0006505600000000 ]  - [   0.0000480200000000,  0.0000109200000000,  0.0005669500000000 ]  - [   0.0001277900000000, -0.0001117800000000,  0.0006445700000000 ]  - [  -0.0001188800000000, -0.0000516700000000,  0.0006260800000000 ]  - [  -0.0007581000000000,  0.0001207400000000, -0.0024934400000000 ]  - [   0.0002396100000000, -0.0000350200000000,  0.0001793700000000 ]  - [   0.0016381800000000, -0.0008924200000000,  0.0010605700000000 ]  - [  -0.0013682700000000, -0.0003135900000000,  0.0007573000000000 ]  - [  -0.0039298500000000, -0.0024367400000000, -0.0018545400000000 ]  - [   0.0048931200000000, -0.0050154600000000, -0.0026316800000000 ]  - [   0.0015288900000000,  0.0008215900000000, -0.0007590400000000 ]  - [  -0.0077003100000000,  0.0798837100000000, -0.0460710300000000 ]  - [  -0.0015753400000000, -0.0008689400000000,  0.0005849100000000 ]  - [   0.0015903700000000, -0.0017641800000000,  0.0011489500000000 ]  - [   0.0007225100000000,  0.0003418700000000,  0.0002370100000000 ]  - [  -0.0017768700000000,  0.0028279500000000, -0.0005208700000000 ]  - [  -0.0007511100000000, -0.0004297300000000,  0.0002429800000000 ]  - [   0.0007467800000000, -0.0007366300000000,  0.0001401200000000 ]  - [   0.0002659900000000,  0.0001341500000000,  0.0005886500000000 ]  - [  -0.0004421700000000,  0.0011795100000000,  0.0021877600000000 ]- atom:    1  displacement:    [   0.0050000000025378, -0.0086602540363792,  0.0000000000000000 ]  forces:  - [  -0.0102670000000000,  0.1001192000000000, -0.0582499000000000 ]  - [   0.0006312400000000,  0.0002142200000000,  0.0004555600000000 ]  - [   0.0007252300000000, -0.0018932100000000,  0.0010465400000000 ]  - [  -0.0005996200000000, -0.0011252200000000,  0.0008357600000000 ]  - [  -0.0001599600000000,  0.0004592800000000,  0.0009946600000000 ]  - [   0.0000822700000000, -0.0001821800000000,  0.0008998500000000 ]  - [   0.0001310300000000, -0.0007666500000000,  0.0011012900000000 ]  - [  -0.0001267800000000, -0.0005258300000000,  0.0010020700000000 ]  - [  -0.0001594800000000,  0.0004553600000000,  0.0009316000000000 ]  - [   0.0000820100000000, -0.0001831200000000,  0.0008625800000000 ]  - [   0.0002097200000000, -0.0007185900000000,  0.0010919900000000 ]  - [  -0.0002055600000000, -0.0005719200000000,  0.0010386400000000 ]  - [   0.0034162200000000, -0.0042653100000000, -0.0006432600000000 ]  - [  -0.0006407000000000,  0.0000615100000000,  0.0008155900000000 ]  - [   0.0059379600000000, -0.0083185000000000, -0.0005602600000000 ]  - [  -0.0001350000000000,  0.0003528500000000,  0.0005218800000000 ]  - [   0.0001630400000000, -0.0001333100000000,  0.0012304200000000 ]  - [  -0.0004225700000000,  0.0001376600000000,  0.0010149500000000 ]  - [  -0.0004264000000000,  0.0003444800000000,  0.0009012000000000 ]  - [  -0.0002077700000000,  0.0001740500000000,  0.0008903600000000 ]  - [   0.0002257300000000, -0.0000970000000000,  0.0003483900000000 ]  - [  -0.0003560700000000,  0.0000878100000000,  0.0008984200000000 ]  - [  -0.0003731300000000,  0.0003775500000000,  0.0019182000000000 ]  - [  -0.0003519400000000,  0.0001806900000000,  0.0009911800000000 ]  - [  -0.0028361300000000, -0.0022918000000000, -0.0002778900000000 ]  - [   0.0009775600000000, -0.0004082400000000,  0.0007464400000000 ]  - [   0.0009746400000000,  0.0001747100000000,  0.0007941300000000 ]  - [  -0.0066221000000000, -0.0030883200000000, -0.0020696100000000 ]  - [  -0.0002825500000000, -0.0001003800000000,  0.0011517900000000 ]  - [   0.0005300200000000,  0.0000980600000000,  0.0011075700000000 ]  - [   0.0003943600000000,  0.0001819100000000,  0.0008963500000000 ]  - [   0.0001110400000000,  0.0003635300000000,  0.0009131400000000 ]  - [  -0.0002809500000000, -0.0000272300000000,  0.0004048400000000 ]  - [   0.0003935800000000,  0.0000097200000000,  0.0008215900000000 ]  - [   0.0005289700000000,  0.0001817600000000,  0.0011154300000000 ]  - [   0.0001138700000000,  0.0004283200000000,  0.0015877800000000 ]  - [  -0.0005714500000000,  0.0001747000000000, -0.0006442300000000 ]  - [   0.0006581500000000, -0.0005373500000000,  0.0000356100000000 ]  - [   0.0000920100000000,  0.0001554200000000, -0.0008301500000000 ]  - [  -0.0002018600000000,  0.0007494400000000, -0.0019436600000000 ]  - [  -0.0000705900000000,  0.0002422200000000, -0.0006740600000000 ]  - [   0.0000676500000000,  0.0001630500000000, -0.0006702300000000 ]  - [   0.0000207200000000,  0.0000920200000000, -0.0006607600000000 ]  - [  -0.0000364700000000,  0.0001211100000000, -0.0004555700000000 ]  - [  -0.0005069700000000,  0.0005646000000000, -0.0011544400000000 ]  - [   0.0007782700000000, -0.0001783100000000, -0.0014397600000000 ]  - [   0.0001262100000000,  0.0001985900000000, -0.0009649700000000 ]  - [   0.0008342900000000, -0.0164547600000000,  0.0088599300000000 ]  - [   0.0004639200000000, -0.0000586600000000, -0.0009996300000000 ]  - [  -0.0003946100000000,  0.0017708700000000,  0.0004188500000000 ]  - [  -0.0003852000000000, -0.0005441400000000, -0.0005343600000000 ]  - [   0.0007212000000000, -0.0006334500000000, -0.0011215300000000 ]  - [   0.0002118000000000, -0.0000615400000000, -0.0006534000000000 ]  - [  -0.0001207100000000,  0.0001896800000000, -0.0003927300000000 ]  - [   0.0000569200000000, -0.0001500700000000, -0.0006826800000000 ]  - [   0.0003874600000000, -0.0002844900000000, -0.0007321300000000 ]  - [   0.0008799900000000, -0.0000263100000000, -0.0010207700000000 ]  - [  -0.0046978000000000,  0.0070246600000000, -0.0000234500000000 ]  - [  -0.0002332200000000, -0.0006652400000000, -0.0010655900000000 ]  - [   0.0016915300000000, -0.0015873000000000, -0.0016594300000000 ]  - [  -0.0005130300000000,  0.0007421400000000, -0.0020268400000000 ]  - [   0.0002958900000000,  0.0002726800000000, -0.0003669900000000 ]  - [   0.0002971800000000, -0.0007025100000000, -0.0004938100000000 ]  - [  -0.0006305600000000, -0.0004658600000000, -0.0011214200000000 ]  - [  -0.0000169900000000,  0.0001518000000000, -0.0004155000000000 ]  - [  -0.0000895300000000, -0.0000145200000000, -0.0006325400000000 ]  - [  -0.0000878100000000, -0.0001914900000000, -0.0006985900000000 ]  - [  -0.0003564500000000, -0.0002405800000000, -0.0007159500000000 ]  - [   0.0049729700000000,  0.0025098700000000,  0.0066642100000000 ]  - [   0.0000107300000000,  0.0002625000000000, -0.0010216300000000 ]  - [   0.0000098800000000, -0.0010213500000000, -0.0013379800000000 ]  - [  -0.0013280200000000, -0.0011800900000000, -0.0013985800000000 ]  - [   0.0010906000000000, -0.0021162500000000,  0.0002443500000000 ]  - [  -0.0018943000000000, -0.0018102200000000, -0.0003306600000000 ]  - [   0.0000660200000000,  0.0010286800000000, -0.0002698600000000 ]  - [   0.0000951400000000,  0.0018143500000000,  0.0005704900000000 ]  - [   0.0000713900000000, -0.0002043200000000, -0.0005616200000000 ]  - [  -0.0001134300000000, -0.0001956600000000, -0.0007910500000000 ]  - [   0.0000133700000000,  0.0002605200000000, -0.0006305800000000 ]  - [  -0.0000110900000000,  0.0001618900000000, -0.0004519100000000 ]  - [  -0.0003390900000000, -0.0005946800000000, -0.0008773100000000 ]  - [   0.0001186400000000, -0.0004786000000000, -0.0003434600000000 ]  - [   0.0000051500000000,  0.0003837700000000, -0.0002764800000000 ]  - [   0.0000101000000000,  0.0009581000000000, -0.0013070600000000 ]  - [   0.0007282600000000, -0.0002760400000000, -0.0007717500000000 ]  - [  -0.0003119300000000,  0.0000837600000000,  0.0003677500000000 ]  - [  -0.0007500100000000,  0.0005359900000000,  0.0013139000000000 ]  - [   0.0005305300000000,  0.0000084400000000,  0.0009455100000000 ]  - [   0.0000470500000000, -0.0001511000000000,  0.0001154400000000 ]  - [  -0.0000478800000000, -0.0000110800000000,  0.0001987000000000 ]  - [  -0.0001275000000000,  0.0001121900000000,  0.0001220500000000 ]  - [   0.0001189600000000,  0.0000517800000000,  0.0001405200000000 ]  - [   0.0007679700000000, -0.0001492700000000,  0.0032360700000000 ]  - [  -0.0002417700000000,  0.0000331300000000,  0.0005829900000000 ]  - [  -0.0016303700000000,  0.0008948600000000, -0.0002931700000000 ]  - [   0.0013639700000000,  0.0003156100000000,  0.0000054800000000 ]  - [   0.0039249800000000,  0.0024209200000000,  0.0018474100000000 ]  - [  -0.0049154100000000,  0.0050228900000000,  0.0026465500000000 ]  - [  -0.0015291200000000, -0.0008125100000000,  0.0007510000000000 ]  - [   0.0082273000000000, -0.0767249400000000,  0.0433934100000000 ]  - [   0.0015765500000000,  0.0008639700000000, -0.0005803900000000 ]  - [  -0.0015911700000000,  0.0017603900000000, -0.0011551300000000 ]  - [  -0.0007218600000000, -0.0003373900000000, -0.0002326300000000 ]  - [   0.0017781700000000, -0.0027971800000000,  0.0005680100000000 ]  - [   0.0007487100000000,  0.0004281900000000, -0.0002384000000000 ]  - [  -0.0007438000000000,  0.0007298400000000, -0.0001324000000000 ]  - [  -0.0002610500000000, -0.0001320600000000, -0.0005824200000000 ]  - [   0.0004366900000000, -0.0011711800000000, -0.0021778500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0684402700000000, -0.0686093600000000 ]  - [   0.0000000000000000,  0.0001879700000000,  0.0002508700000000 ]  - [   0.0002105700000000, -0.0003720300000000,  0.0003580600000000 ]  - [  -0.0002105700000000, -0.0003720300000000,  0.0003580600000000 ]  - [   0.0000000000000000, -0.0003605800000000,  0.0020090500000000 ]  - 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