# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8f5f62b-4cbb-4c4c-ba11-a01880736e8f/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 ZnO2 / Pa-3 (205) / materials id 8484](https://mdr.nims.go.jp/datasets/4b1e9744-bb41-43e4-bec8-0dc41046d880)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.877173980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.877173980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.877173980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.912138920000000,  0.587861080000000,  0.412138920000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.587861080000000,  0.412138920000000,  0.912138920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.412138920000000,  0.912138920000000,  0.587861080000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.087861080000000,  0.087861080000000,  0.087861080000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.912138920000000,  0.912138920000000,  0.912138920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.587861080000000,  0.087861080000000,  0.412138920000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.412138920000000,  0.587861080000000,  0.087861080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.087861080000000,  0.412138920000000,  0.587861080000000 ]    mass: 15.999400  - symbol: Zn # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.205036770084630,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.205036770084630,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.205036770084630 ] # c*unit_cell:  lattice:  - [     4.877173980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.877173980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.877173980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.912138920000000,  0.587861080000000,  0.412138920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.587861080000000,  0.412138920000000,  0.912138920000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.412138920000000,  0.912138920000000,  0.587861080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.087861080000000,  0.087861080000000,  0.087861080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.912138920000000,  0.912138920000000,  0.912138920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.587861080000000,  0.087861080000000,  0.412138920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.412138920000000,  0.587861080000000,  0.087861080000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.087861080000000,  0.412138920000000,  0.587861080000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 12supercell:  lattice:  - [     9.754347960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.754347960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.754347960000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.456069460000000,  0.293930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.956069460000000,  0.293930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.456069460000000,  0.793930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.956069460000000,  0.793930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.456069460000000,  0.293930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.956069460000000,  0.293930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.456069460000000,  0.793930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.956069460000000,  0.793930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.293930540000000,  0.206069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.793930540000000,  0.206069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.293930540000000,  0.706069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.793930540000000,  0.706069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.293930540000000,  0.206069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.793930540000000,  0.206069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.293930540000000,  0.706069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.793930540000000,  0.706069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.206069460000000,  0.456069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.706069460000000,  0.456069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.206069460000000,  0.956069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.706069460000000,  0.956069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.206069460000000,  0.456069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.706069460000000,  0.456069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.206069460000000,  0.956069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.706069460000000,  0.956069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.043930540000000,  0.043930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.543930540000000,  0.043930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.043930540000000,  0.543930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.543930540000000,  0.543930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.043930540000000,  0.043930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.543930540000000,  0.043930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.043930540000000,  0.543930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.543930540000000,  0.543930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.456069460000000,  0.456069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.956069460000000,  0.456069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.456069460000000,  0.956069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.956069460000000,  0.956069460000000,  0.456069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.456069460000000,  0.456069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.956069460000000,  0.456069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.456069460000000,  0.956069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.956069460000000,  0.956069460000000,  0.956069460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.293930540000000,  0.043930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.793930540000000,  0.043930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.293930540000000,  0.543930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.793930540000000,  0.543930540000000,  0.206069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.293930540000000,  0.043930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.793930540000000,  0.043930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.293930540000000,  0.543930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.793930540000000,  0.543930540000000,  0.706069460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.206069460000000,  0.293930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.706069460000000,  0.293930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.206069460000000,  0.793930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.706069460000000,  0.793930540000000,  0.043930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.206069460000000,  0.293930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.706069460000000,  0.293930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.206069460000000,  0.793930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.706069460000000,  0.793930540000000,  0.543930540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.043930540000000,  0.206069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.543930540000000,  0.206069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.043930540000000,  0.706069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.543930540000000,  0.706069460000000,  0.293930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.043930540000000,  0.206069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.543930540000000,  0.206069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.043930540000000,  0.706069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.543930540000000,  0.706069460000000,  0.793930540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: Zn # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 89born_effective_charge:- # 1 (O)  - [ -1.167583400000000, -0.113062170000000,  0.125876280000000 ]  - [ -0.125876280000000, -1.167583400000000, -0.113062170000000 ]  - [  0.113062170000000, -0.125876280000000, -1.167583400000000 ]- # 2 (O)  - [ -1.167583400000000, -0.113062170000000, -0.125876280000000 ]  - [ -0.125876280000000, -1.167583400000000,  0.113062170000000 ]  - [ -0.113062170000000,  0.125876280000000, -1.167583400000000 ]- # 3 (O)  - [ -1.167583400000000,  0.113062170000000, -0.125876280000000 ]  - [  0.125876280000000, -1.167583400000000, -0.113062170000000 ]  - [ -0.113062170000000, -0.125876280000000, -1.167583400000000 ]- # 4 (O)  - [ -1.167583400000000,  0.113062170000000,  0.125876280000000 ]  - [  0.125876280000000, -1.167583400000000,  0.113062170000000 ]  - [  0.113062170000000,  0.125876280000000, -1.167583400000000 ]- # 5 (O)  - [ -1.167583400000000,  0.113062170000000,  0.125876280000000 ]  - [  0.125876280000000, -1.167583400000000,  0.113062170000000 ]  - [  0.113062170000000,  0.125876280000000, -1.167583400000000 ]- # 6 (O)  - [ -1.167583400000000,  0.113062170000000, -0.125876280000000 ]  - [  0.125876280000000, -1.167583400000000, -0.113062170000000 ]  - [ -0.113062170000000, -0.125876280000000, -1.167583400000000 ]- # 7 (O)  - [ -1.167583400000000, -0.113062170000000, -0.125876280000000 ]  - [ -0.125876280000000, -1.167583400000000,  0.113062170000000 ]  - [ -0.113062170000000,  0.125876280000000, -1.167583400000000 ]- # 8 (O)  - [ -1.167583400000000, -0.113062170000000,  0.125876280000000 ]  - [ -0.125876280000000, -1.167583400000000, -0.113062170000000 ]  - [  0.113062170000000, -0.125876280000000, -1.167583400000000 ]- # 9 (Zn)  - [  2.335166800000000, -0.082627990000000, -0.083365820000000 ]  - [  0.083365820000000,  2.335166800000000, -0.082627990000000 ]  - [  0.082627990000000,  0.083365820000000,  2.335166800000000 ]- # 10 (Zn)  - [  2.335166800000000, -0.082627990000000,  0.083365820000000 ]  - [  0.083365820000000,  2.335166800000000,  0.082627990000000 ]  - [ -0.082627990000000, -0.083365820000000,  2.335166800000000 ]- # 11 (Zn)  - [  2.335166800000000,  0.082627990000000,  0.083365820000000 ]  - [ -0.083365820000000,  2.335166800000000, -0.082627990000000 ]  - [ -0.082627990000000,  0.083365820000000,  2.335166800000000 ]- # 12 (Zn)  - [  2.335166800000000,  0.082627990000000, -0.083365820000000 ]  - [ -0.083365820000000,  2.335166800000000,  0.082627990000000 ]  - [  0.082627990000000, -0.083365820000000,  2.335166800000000 ]dielectric_constant:  - [  4.234951460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.234951460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.234951460000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1396979900000000,  0.0535568300000000, -0.0535579500000000 ]  - [   0.0010712400000000,  0.0000709200000000,  0.0000742600000000 ]  - [  -0.0004855000000000, -0.0000759400000000,  0.0003031400000000 ]  - [   0.0005826600000000, -0.0001234800000000,  0.0000489200000000 ]  - [  -0.0004506900000000, -0.0003024900000000, -0.0000793500000000 ]  - [   0.0005764000000000,  0.0000799200000000,  0.0001153900000000 ]  - [  -0.0001891700000000, -0.0000485400000000, -0.0000787500000000 ]  - [   0.0002703500000000, -0.0000462800000000,  0.0000523400000000 ]  - [   0.0018104800000000,  0.0019363600000000, -0.0059291300000000 ]  - [   0.0026977000000000,  0.0000545400000000,  0.0029140500000000 ]  - [  -0.0002806000000000, -0.0000338100000000, -0.0002204700000000 ]  - [   0.0000805800000000,  0.0002089400000000,  0.0001891600000000 ]  - [   0.0017936700000000,  0.0001142400000000,  0.0015269200000000 ]  - [   0.0027411000000000, -0.0001588400000000, -0.0003724000000000 ]  - [  -0.0002749700000000,  0.0000137100000000,  0.0002290400000000 ]  - [   0.0000863500000000,  0.0002369000000000, -0.0000228400000000 ]  - [   0.0052047400000000, -0.0059139000000000, -0.0020025900000000 ]  - [   0.0052927800000000,  0.0015456300000000,  0.0027802700000000 ]  - [   0.0008621700000000,  0.0028994700000000,  0.0000441100000000 ]  - [   0.0008708300000000, -0.0003638300000000, -0.0003728400000000 ]  - [   0.0000528400000000, -0.0002225300000000, -0.0002136500000000 ]  - [   0.0000495900000000,  0.0002406600000000, -0.0001813700000000 ]  - [   0.0001013100000000,  0.0001914500000000, -0.0002270300000000 ]  - [   0.0000995700000000, -0.0000223500000000, -0.0000420700000000 ]  - [   0.0004911000000000, -0.0002123900000000, -0.0000221800000000 ]  - [  -0.0004105200000000, -0.0020207800000000, -0.0001102400000000 ]  - [   0.0004935700000000, -0.0001796000000000,  0.0000310200000000 ]  - [  -0.0004101900000000,  0.0027517500000000, -0.0019305500000000 ]  - [   0.0006481800000000, -0.0002277100000000, -0.0002357600000000 ]  - [  -0.0004723400000000,  0.0000390800000000,  0.0001586600000000 ]  - [   0.0006553400000000, -0.0000403400000000, -0.0002064100000000 ]  - [  -0.0004718000000000, -0.0003719900000000, -0.0000524600000000 ]  - [  -0.0016226400000000,  0.0001331400000000,  0.0011865500000000 ]  - [   0.0007474500000000,  0.0001154300000000, -0.0002466100000000 ]  - [  -0.0006302400000000,  0.0003913900000000, -0.0002085700000000 ]  - [   0.0006856600000000, -0.0000224500000000, -0.0000605500000000 ]  - [  -0.0016088300000000, -0.0001731400000000,  0.0008515800000000 ]  - [   0.0007538400000000, -0.0000058600000000, -0.0000245700000000 ]  - [  -0.0006260200000000,  0.0000084200000000,  0.0005530800000000 ]  - [   0.0006950700000000, -0.0000106500000000,  0.0000581600000000 ]  - [   0.0017171200000000,  0.0066082100000000, -0.0001535100000000 ]  - [   0.0004230900000000, -0.0018299600000000,  0.0000051600000000 ]  - [   0.0017358700000000, -0.0019965400000000,  0.0001338300000000 ]  - [   0.0004259900000000, -0.0001101500000000,  0.0004054300000000 ]  - [  -0.0002162500000000,  0.0002179600000000,  0.0000031700000000 ]  - [   0.0000229600000000, -0.0003153400000000, -0.0000128200000000 ]  - [  -0.0002178400000000, -0.0001652700000000,  0.0001184900000000 ]  - [   0.0000186500000000,  0.0000028800000000, -0.0000263000000000 ]  - [   0.0037740600000000, -0.0011966300000000,  0.0065991400000000 ]  - [   0.0037864900000000, -0.0008621000000000, -0.0020282100000000 ]  - [   0.0001960400000000,  0.0002524900000000,  0.0002202600000000 ]  - [   0.0001980400000000,  0.0000182800000000, -0.0001618600000000 ]  - [   0.0001761400000000,  0.0002203200000000, -0.0018275300000000 ]  - [   0.0001975300000000, -0.0005490600000000, -0.0001047600000000 ]  - [   0.0000494200000000,  0.0000647900000000, -0.0003060700000000 ]  - [   0.0000513800000000, -0.0000615600000000,  0.0000014700000000 ]  - [  -0.0001569400000000, -0.0001820900000000,  0.0000034000000000 ]  - [   0.0775333200000000, -0.0604885900000000,  0.0604885800000000 ]  - [   0.0006785200000000,  0.0001061900000000, -0.0000939200000000 ]  - [  -0.0005532100000000, -0.0000022500000000,  0.0000107300000000 ]  - [   0.0006568400000000,  0.0001582300000000, -0.0000994000000000 ]  - [  -0.0004837800000000, -0.0000133000000000,  0.0001923500000000 ]  - [   0.0001086900000000,  0.0001090600000000, -0.0001095700000000 ]  - [  -0.0001722900000000,  0.0000880600000000, -0.0001565100000000 ]  - [  -0.0003154200000000, -0.0008970600000000, -0.0014967000000000 ]  - [  -0.0000969200000000,  0.0008059800000000,  0.0003687000000000 ]  - [   0.0004363900000000,  0.0009064400000000, -0.0009210700000000 ]  - [  -0.0010068500000000, -0.0011358800000000,  0.0009722500000000 ]  - [  -0.0001339400000000, -0.0012783000000000,  0.0010491900000000 ]  - [  -0.0001158800000000,  0.0009548000000000, -0.0005939500000000 ]  - [   0.0005204000000000,  0.0008340100000000,  0.0013956500000000 ]  - [  -0.0002138800000000, -0.0005962100000000, -0.0010767900000000 ]  - [  -0.0018031800000000,  0.0002066100000000, -0.0001272800000000 ]  - [   0.0026032300000000, -0.0009672500000000,  0.0001512900000000 ]  - [  -0.0025164200000000, -0.0000227600000000, -0.0003493600000000 ]  - [   0.0043162900000000,  0.0037274000000000,  0.0006261600000000 ]  - [  -0.0005257600000000,  0.0000393700000000,  0.0000718700000000 ]  - [   0.0005688200000000,  0.0000376700000000, -0.0000415900000000 ]  - [  -0.0005016500000000, -0.0000307300000000,  0.0000703400000000 ]  - [   0.0004307000000000, -0.0000521500000000,  0.0003006200000000 ]  - [  -0.0023098000000000, -0.0002520500000000, -0.0001749800000000 ]  - [   0.0042141500000000, -0.0006420300000000, -0.0039479400000000 ]  - [  -0.0005411800000000,  0.0000217100000000, -0.0001074200000000 ]  - [   0.0006525300000000, -0.0007163100000000, -0.0000224900000000 ]  - [  -0.0020921600000000, -0.0002070000000000, -0.0000844900000000 ]  - [   0.0024494900000000,  0.0003333100000000,  0.0010472200000000 ]  - [  -0.0005385100000000, -0.0000006600000000,  0.0001624200000000 ]  - [   0.0004948800000000, -0.0001400800000000,  0.0000432900000000 ]  - [   0.0226767600000000,  0.0066859600000000, -0.0072066000000000 ]  - [   0.0013051500000000, -0.0014266500000000,  0.0016863000000000 ]  - [   0.0003178600000000, -0.0001786900000000, -0.0001050600000000 ]  - [  -0.0001500900000000, -0.0000756600000000, -0.0000669700000000 ]  - [   0.0001521600000000,  0.0000872900000000,  0.0000359400000000 ]  - [  -0.0000039700000000,  0.0000155100000000,  0.0003523700000000 ]  - [   0.0001098000000000, -0.0000757400000000,  0.0000753300000000 ]  - [  -0.0001158700000000, -0.0000463700000000,  0.0000939100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1403639300000000, -0.0506380500000000,  0.0506364600000000 ]  - [  -0.0009144000000000, -0.0002337200000000,  0.0000729500000000 ]  - [   0.0006383100000000, -0.0000753100000000, -0.0001485100000000 ]  - [  -0.0004310200000000, -0.0000328100000000,  0.0001056600000000 ]  - [   0.0006039800000000,  0.0001473800000000,  0.0002304500000000 ]  - [  -0.0004188500000000, -0.0002333700000000,  0.0000312000000000 ]  - [   0.0003452900000000, -0.0001068600000000,  0.0002345600000000 ]  - [  -0.0001152800000000, -0.0001068500000000,  0.0001083400000000 ]  - [  -0.0019710700000000, -0.0018103000000000,  0.0061465400000000 ]  - [  -0.0028555600000000,  0.0001193300000000, -0.0027513100000000 ]  - [   0.0001254300000000,  0.0001857600000000,  0.0003771200000000 ]  - [  -0.0002436100000000, -0.0000516400000000, -0.0000329900000000 ]  - [  -0.0019833600000000,  0.0000583300000000, -0.0013756300000000 ]  - [  -0.0028150700000000,  0.0003064200000000,  0.0004870400000000 ]  - [   0.0001300400000000,  0.0001339100000000, -0.0000845700000000 ]  - [  -0.0002432200000000, -0.0000791200000000,  0.0001759200000000 ]  - [  -0.0051353600000000,  0.0061625700000000,  0.0018884000000000 ]  - [  -0.0050501100000000, -0.0013535600000000, -0.0028982100000000 ]  - [  -0.0007166000000000, -0.0027708300000000, -0.0001923300000000 ]  - [  -0.0007015200000000,  0.0004988700000000,  0.0002142600000000 ]  - [   0.0001028800000000,  0.0003725300000000,  0.0000633000000000 ]  - [   0.0001000500000000, -0.0000791100000000,  0.0000280400000000 ]  - [   0.0000515300000000, -0.0000334500000000,  0.0000763300000000 ]  - [   0.0000506300000000,  0.0001761200000000, -0.0001183400000000 ]  - [  -0.0006445000000000,  0.0000616900000000, -0.0001370300000000 ]  - [   0.0002298600000000,  0.0018740100000000, -0.0000564700000000 ]  - [  -0.0006406600000000,  0.0000275900000000, -0.0001842600000000 ]  - [   0.0002242700000000, -0.0029284200000000,  0.0018168300000000 ]  - [  -0.0008060700000000,  0.0000766900000000,  0.0000790300000000 ]  - [   0.0003156500000000, -0.0002008900000000, -0.0003110900000000 ]  - [  -0.0008020500000000, -0.0001175200000000,  0.0000541000000000 ]  - [   0.0003161100000000,  0.0002135800000000, -0.0001165000000000 ]  - [   0.0017619100000000,  0.0000191200000000, -0.0010394600000000 ]  - [  -0.0005954600000000,  0.0000321700000000,  0.0004043900000000 ]  - [   0.0007830900000000, -0.0002482100000000,  0.0003803600000000 ]  - [  -0.0005365000000000,  0.0001813700000000,  0.0002131100000000 ]  - [   0.0017763400000000,  0.0002721500000000, -0.0006740200000000 ]  - [  -0.0005912000000000,  0.0001463500000000,  0.0001756900000000 ]  - [   0.0007846700000000,  0.0001517900000000, -0.0003992600000000 ]  - [  -0.0005318500000000,  0.0001680200000000,  0.0000966000000000 ]  - [  -0.0019078900000000, -0.0068516700000000,  0.0002908000000000 ]  - [  -0.0005740100000000,  0.0016793300000000,  0.0001471900000000 ]  - [  -0.0018859300000000,  0.0019023000000000,  0.0000192000000000 ]  - [  -0.0005718700000000, -0.0000491400000000, -0.0002372600000000 ]  - [   0.0000641800000000, -0.0003684100000000,  0.0001527800000000 ]  - [  -0.0001748000000000,  0.0001538200000000,  0.0001656100000000 ]  - [   0.0000638900000000,  0.0000097800000000,  0.0000356900000000 ]  - [  -0.0001747200000000, -0.0001578000000000,  0.0001789500000000 ]  - [  -0.0036115900000000,  0.0010262100000000, -0.0068612800000000 ]  - [  -0.0036033900000000,  0.0006682600000000,  0.0018675400000000 ]  - [  -0.0000454400000000, -0.0004028300000000, -0.0003694100000000 ]  - [  -0.0000452900000000, -0.0001794500000000,  0.0000094400000000 ]  - [  -0.0000446200000000, -0.0003663900000000,  0.0016868300000000 ]  - [  -0.0000210500000000,  0.0004001100000000, -0.0000394300000000 ]  - [   0.0001047000000000, -0.0002124000000000,  0.0001587700000000 ]  - [   0.0001067400000000, -0.0000970000000000, -0.0001592500000000 ]  - [   0.0000649400000000,  0.0003528600000000, -0.0001648600000000 ]  - [  -0.0763036700000000,  0.0581637700000000, -0.0581633900000000 ]  - [  -0.0008304100000000,  0.0000514200000000, -0.0000646500000000 ]  - [   0.0004013200000000,  0.0001624500000000, -0.0001641000000000 ]  - [  -0.0008050800000000, -0.0000014300000000, -0.0000490200000000 ]  - [   0.0003220300000000,  0.0001632500000000, -0.0003454900000000 ]  - [  -0.0002640800000000,  0.0000456500000000, -0.0000466200000000 ]  - [   0.0000162400000000,  0.0000633500000000,  0.0000048900000000 ]  - [   0.0003177900000000,  0.0008865400000000,  0.0015044800000000 ]  - [   0.0000973000000000, -0.0007943200000000, -0.0003697200000000 ]  - [  -0.0004262600000000, -0.0008885700000000,  0.0009300700000000 ]  - [   0.0010063700000000,  0.0011239000000000, -0.0009622400000000 ]  - [   0.0001442100000000,  0.0012798900000000, -0.0010547100000000 ]  - [   0.0001026000000000, -0.0009522600000000,  0.0005842600000000 ]  - [  -0.0005227500000000, -0.0008359700000000, -0.0014017400000000 ]  - [   0.0002141100000000,  0.0005941400000000,  0.0010670900000000 ]  - [   0.0018013500000000, -0.0002229900000000,  0.0001279000000000 ]  - [  -0.0025785700000000,  0.0010390600000000, -0.0001199800000000 ]  - [   0.0025189400000000,  0.0000373100000000,  0.0003546000000000 ]  - [  -0.0044016900000000, -0.0038093000000000, -0.0006013100000000 ]  - [   0.0005228000000000, -0.0000408400000000, -0.0000714900000000 ]  - [  -0.0005669600000000, -0.0000361900000000,  0.0000382500000000 ]  - [   0.0005000900000000,  0.0000316800000000, -0.0000739400000000 ]  - [  -0.0004281400000000,  0.0000504300000000, -0.0003093000000000 ]  - [   0.0022686500000000,  0.0002419300000000,  0.0001574900000000 ]  - [  -0.0042761500000000,  0.0006227700000000,  0.0040376900000000 ]  - [   0.0005420700000000, -0.0000210200000000,  0.0001091400000000 ]  - [  -0.0006554600000000,  0.0007240600000000,  0.0000265900000000 ]  - [   0.0020975400000000,  0.0002138800000000,  0.0000996100000000 ]  - [  -0.0024334800000000, -0.0003642600000000, -0.0011276500000000 ]  - [   0.0005390600000000,  0.0000000800000000, -0.0001638000000000 ]  - [  -0.0004954400000000,  0.0001462300000000, -0.0000482500000000 ]  - [  -0.0245976900000000, -0.0071139100000000,  0.0076607700000000 ]  - [  -0.0012196400000000,  0.0013717600000000, -0.0016322300000000 ]  - [  -0.0003188800000000,  0.0001762400000000,  0.0001065400000000 ]  - [   0.0001489200000000,  0.0000774700000000,  0.0000695100000000 ]  - [  -0.0001526000000000, -0.0000863200000000, -0.0000508000000000 ]  - [   0.0000051900000000, -0.0000182000000000, -0.0003440600000000 ]  - [  -0.0001109100000000,  0.0000770500000000, -0.0000769300000000 ]  - [   0.0001167400000000,  0.0000479000000000, -0.0000954700000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0002386400000000, -0.0010412000000000, -0.0007640800000000 ]  - [  -0.0000282000000000,  0.0009970400000000,  0.0013506700000000 ]  - [   0.0005054700000000,  0.0008567700000000, -0.0008286000000000 ]  - [  -0.0009358400000000, -0.0014655400000000,  0.0009609400000000 ]  - [  -0.0000586400000000, -0.0004446600000000,  0.0006684300000000 ]  - [  -0.0000435200000000,  0.0005171800000000, -0.0008800000000000 ]  - [   0.0005979100000000,  0.0014340800000000,  0.0012021800000000 ]  - [  -0.0001437800000000, -0.0011215500000000, -0.0007229400000000 ]  - [   0.0003583700000000,  0.0001801200000000, -0.0001748100000000 ]  - [  -0.0005734500000000, -0.0000043400000000,  0.0000942800000000 ]  - [   0.0004975900000000,  0.0001395400000000, -0.0001403800000000 ]  - [  -0.0005984700000000, -0.0000188100000000,  0.0000746500000000 ]  - [   0.0042541900000000,  0.0074681900000000, -0.0005629500000000 ]  - [  -0.0025884900000000,  0.0000237900000000, -0.0006484800000000 ]  - [   0.0025310500000000, -0.0015893900000000,  0.0004142900000000 ]  - [  -0.0018720700000000, -0.0002685800000000, -0.0000702600000000 ]  - [   0.0005674500000000, -0.0000575100000000, -0.0000520000000000 ]  - [  -0.0004665500000000,  0.0001428600000000, -0.0001187600000000 ]  - [   0.0025086900000000,  0.0002076600000000, -0.0014804300000000 ]  - [  -0.0020221700000000,  0.0000340800000000, -0.0001548100000000 ]  - [   0.0007250800000000, -0.0002792100000000,  0.0000130400000000 ]  - [  -0.0004697600000000,  0.0001422000000000, -0.0001473700000000 ]  - [   0.0043464200000000,  0.0006822200000000,  0.0068554700000000 ]  - [  -0.0022197800000000,  0.0003783300000000, -0.0002449300000000 ]  - [   0.0226503200000000, -0.0038295900000000, -0.0036039600000000 ]  - [   0.0012820900000000,  0.0010348100000000,  0.0009492600000000 ]  - [   0.0002443900000000, -0.0002364100000000, -0.0000204900000000 ]  - [  -0.0002167500000000, -0.0001619800000000, -0.0001072300000000 ]  - [   0.0000753900000000, -0.0000971400000000, -0.0000443700000000 ]  - [  -0.0000727100000000, -0.0000263000000000, -0.0002866700000000 ]  - 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