# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b24eeef1-80f2-4e6a-93d5-cbc8aed7f89f/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 CdO2 / Pa-3 (205) / materials id 2310](https://mdr.nims.go.jp/datasets/4e11b520-8f62-4794-ad61-6542e5ddd002)

## 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:  - [     5.315032070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.315032070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.315032070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.080735630000000,  0.419264370000000,  0.580735630000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.419264370000000,  0.580735630000000,  0.080735630000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.580735630000000,  0.080735630000000,  0.419264370000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.919264370000000,  0.919264370000000,  0.919264370000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.080735630000000,  0.080735630000000,  0.080735630000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.419264370000000,  0.919264370000000,  0.580735630000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.580735630000000,  0.419264370000000,  0.919264370000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.919264370000000,  0.580735630000000,  0.419264370000000 ]    mass: 15.999400  - symbol: Cd # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.188145619222952,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.188145619222952,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.188145619222952 ] # c*unit_cell:  lattice:  - [     5.315032070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.315032070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.315032070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.080735630000000,  0.419264370000000,  0.580735630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.419264370000000,  0.580735630000000,  0.080735630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.580735630000000,  0.080735630000000,  0.419264370000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.919264370000000,  0.919264370000000,  0.919264370000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.080735630000000,  0.080735630000000,  0.080735630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.419264370000000,  0.919264370000000,  0.580735630000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.580735630000000,  0.419264370000000,  0.919264370000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919264370000000,  0.580735630000000,  0.419264370000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Cd # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 12supercell:  lattice:  - [    10.630064140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.630064140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.630064140000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.040367815000000,  0.209632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.540367815000000,  0.209632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.040367815000000,  0.709632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.540367815000000,  0.709632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.040367815000000,  0.209632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.540367815000000,  0.209632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.040367815000000,  0.709632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.540367815000000,  0.709632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.209632185000000,  0.290367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.709632185000000,  0.290367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.209632185000000,  0.790367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.709632185000000,  0.790367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.209632185000000,  0.290367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.709632185000000,  0.290367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.209632185000000,  0.790367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.709632185000000,  0.790367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.290367815000000,  0.040367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.790367815000000,  0.040367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.290367815000000,  0.540367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.790367815000000,  0.540367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.290367815000000,  0.040367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.790367815000000,  0.040367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.290367815000000,  0.540367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.790367815000000,  0.540367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.459632185000000,  0.459632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.959632185000000,  0.459632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.459632185000000,  0.959632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.959632185000000,  0.959632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.459632185000000,  0.459632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.959632185000000,  0.459632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.459632185000000,  0.959632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.959632185000000,  0.959632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.040367815000000,  0.040367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.540367815000000,  0.040367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.040367815000000,  0.540367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.540367815000000,  0.540367815000000,  0.040367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.040367815000000,  0.040367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.540367815000000,  0.040367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.040367815000000,  0.540367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.540367815000000,  0.540367815000000,  0.540367815000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.209632185000000,  0.459632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.709632185000000,  0.459632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.209632185000000,  0.959632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.709632185000000,  0.959632185000000,  0.290367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.209632185000000,  0.459632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.709632185000000,  0.459632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.209632185000000,  0.959632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.709632185000000,  0.959632185000000,  0.790367815000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.290367815000000,  0.209632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.790367815000000,  0.209632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.290367815000000,  0.709632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.790367815000000,  0.709632185000000,  0.459632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.290367815000000,  0.209632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.790367815000000,  0.209632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.290367815000000,  0.709632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.790367815000000,  0.709632185000000,  0.959632185000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.459632185000000,  0.290367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.959632185000000,  0.290367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.459632185000000,  0.790367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.959632185000000,  0.790367815000000,  0.209632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.459632185000000,  0.290367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.959632185000000,  0.290367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.459632185000000,  0.790367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.959632185000000,  0.790367815000000,  0.709632185000000 ]    mass: 15.999400    reduced_to: 57  - symbol: Cd # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 89  - symbol: Cd # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 89born_effective_charge:- # 1 (O)  - [ -1.203563720000000, -0.108751330000000,  0.131854110000000 ]  - [ -0.131854110000000, -1.203563720000000, -0.108751330000000 ]  - [  0.108751330000000, -0.131854110000000, -1.203563720000000 ]- # 2 (O)  - [ -1.203563720000000, -0.108751330000000, -0.131854110000000 ]  - [ -0.131854110000000, -1.203563720000000,  0.108751330000000 ]  - [ -0.108751330000000,  0.131854110000000, -1.203563720000000 ]- # 3 (O)  - [ -1.203563720000000,  0.108751330000000, -0.131854110000000 ]  - [  0.131854110000000, -1.203563720000000, -0.108751330000000 ]  - [ -0.108751330000000, -0.131854110000000, -1.203563720000000 ]- # 4 (O)  - [ -1.203563720000000,  0.108751330000000,  0.131854110000000 ]  - [  0.131854110000000, -1.203563720000000,  0.108751330000000 ]  - [  0.108751330000000,  0.131854110000000, -1.203563720000000 ]- # 5 (O)  - [ -1.203563720000000,  0.108751330000000,  0.131854110000000 ]  - [  0.131854110000000, -1.203563720000000,  0.108751330000000 ]  - [  0.108751330000000,  0.131854110000000, -1.203563720000000 ]- # 6 (O)  - [ -1.203563720000000,  0.108751330000000, -0.131854110000000 ]  - [  0.131854110000000, -1.203563720000000, -0.108751330000000 ]  - [ -0.108751330000000, -0.131854110000000, -1.203563720000000 ]- # 7 (O)  - [ -1.203563720000000, -0.108751330000000, -0.131854110000000 ]  - [ -0.131854110000000, -1.203563720000000,  0.108751330000000 ]  - [ -0.108751330000000,  0.131854110000000, -1.203563720000000 ]- # 8 (O)  - [ -1.203563720000000, -0.108751330000000,  0.131854110000000 ]  - [ -0.131854110000000, -1.203563720000000, -0.108751330000000 ]  - [  0.108751330000000, -0.131854110000000, -1.203563720000000 ]- # 9 (Cd)  - [  2.407127430000000, -0.018667020000000, -0.046561430000000 ]  - [  0.046561430000000,  2.407127430000000, -0.018667020000000 ]  - [  0.018667020000000,  0.046561430000000,  2.407127430000000 ]- # 10 (Cd)  - [  2.407127430000000, -0.018667020000000,  0.046561430000000 ]  - [  0.046561430000000,  2.407127430000000,  0.018667020000000 ]  - [ -0.018667020000000, -0.046561430000000,  2.407127430000000 ]- # 11 (Cd)  - [  2.407127430000000,  0.018667020000000,  0.046561430000000 ]  - [ -0.046561430000000,  2.407127430000000, -0.018667020000000 ]  - [ -0.018667020000000,  0.046561430000000,  2.407127430000000 ]- # 12 (Cd)  - [  2.407127430000000,  0.018667020000000, -0.046561430000000 ]  - [ -0.046561430000000,  2.407127430000000,  0.018667020000000 ]  - [  0.018667020000000, -0.046561430000000,  2.407127430000000 ]dielectric_constant:  - [  4.526656680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.526656680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.526656680000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1234919500000000,  0.0535506000000000, -0.0535505600000000 ]  - [   0.0007224200000000,  0.0001314800000000,  0.0000174600000000 ]  - [  -0.0003900100000000, -0.0000144800000000,  0.0002407700000000 ]  - [   0.0003780800000000, -0.0000131200000000, -0.0000158100000000 ]  - [  -0.0003831100000000, -0.0002421000000000, -0.0001311000000000 ]  - [   0.0003367900000000,  0.0001090900000000,  0.0000112600000000 ]  - [  -0.0002165300000000,  0.0000174500000000, -0.0001087300000000 ]  - [   0.0001565000000000,  0.0000179300000000, -0.0000183100000000 ]  - [   0.0008110700000000,  0.0011625300000000, -0.0044541400000000 ]  - [   0.0017564700000000, -0.0000326500000000,  0.0020902500000000 ]  - [  -0.0001859500000000, -0.0000989800000000, -0.0002269900000000 ]  - [   0.0001396300000000,  0.0001155200000000,  0.0000739500000000 ]  - [   0.0008203200000000, -0.0001521600000000,  0.0006919700000000 ]  - [   0.0017324200000000, -0.0002924600000000, -0.0003002500000000 ]  - [  -0.0001861700000000, -0.0000513800000000,  0.0001160400000000 ]  - [   0.0001395200000000,  0.0001566300000000, -0.0000603900000000 ]  - [   0.0032845400000000, -0.0044597000000000, -0.0014519700000000 ]  - [   0.0032469100000000,  0.0006854800000000,  0.0016568200000000 ]  - [   0.0006802200000000,  0.0020981100000000, -0.0000562100000000 ]  - [   0.0006765400000000, -0.0003036700000000, -0.0002564800000000 ]  - [  -0.0000089500000000, -0.0002263300000000, -0.0000740300000000 ]  - [  -0.0000065500000000,  0.0001149700000000, -0.0001096900000000 ]  - [   0.0000206400000000,  0.0000745000000000, -0.0001168300000000 ]  - [   0.0000203400000000, -0.0000602200000000,  0.0000236700000000 ]  - [   0.0004610800000000, -0.0000741500000000,  0.0000529800000000 ]  - [  -0.0002802800000000, -0.0014449400000000,  0.0001501100000000 ]  - [   0.0004600600000000, -0.0001090400000000,  0.0000995700000000 ]  - [  -0.0002758900000000,  0.0016680100000000, -0.0011668000000000 ]  - [   0.0005478600000000, -0.0001167100000000, -0.0001554600000000 ]  - [  -0.0002813600000000, -0.0000546900000000,  0.0002956300000000 ]  - [   0.0005472700000000,  0.0000240700000000, -0.0001163200000000 ]  - [  -0.0002784300000000, -0.0002518600000000,  0.0000301900000000 ]  - [  -0.0014230200000000,  0.0001632200000000,  0.0009551600000000 ]  - [   0.0005248200000000,  0.0000193100000000, -0.0002692800000000 ]  - [  -0.0006221900000000,  0.0001795700000000, -0.0001527800000000 ]  - [   0.0004740100000000, -0.0000674200000000, -0.0000706800000000 ]  - [  -0.0014300000000000,  0.0001621400000000,  0.0000665000000000 ]  - [   0.0005229900000000, -0.0000886700000000, -0.0000786600000000 ]  - [  -0.0006250100000000, -0.0000969900000000,  0.0002919400000000 ]  - [   0.0004727900000000, -0.0000291100000000, -0.0000299300000000 ]  - [   0.0003746600000000,  0.0047516000000000,  0.0001532200000000 ]  - [   0.0004031900000000, -0.0014910900000000, -0.0000917100000000 ]  - [   0.0003585300000000, -0.0009556600000000,  0.0001667900000000 ]  - [   0.0004020000000000,  0.0001815800000000,  0.0001694400000000 ]  - [  -0.0001476900000000,  0.0002380100000000, -0.0000919500000000 ]  - [   0.0001008000000000, -0.0001662500000000, -0.0000276600000000 ]  - [  -0.0001482000000000, -0.0000729700000000,  0.0000169300000000 ]  - [   0.0001016500000000,  0.0000566700000000, -0.0000668000000000 ]  - [   0.0018955500000000, -0.0009498400000000,  0.0047568100000000 ]  - [   0.0019068400000000, -0.0000643500000000, -0.0009454600000000 ]  - [   0.0001155900000000,  0.0002693400000000,  0.0002399800000000 ]  - [   0.0001162200000000,  0.0000791200000000, -0.0000729700000000 ]  - [   0.0001068700000000,  0.0001438400000000, -0.0014956700000000 ]  - [   0.0000903800000000, -0.0002937900000000,  0.0001726000000000 ]  - [  -0.0000237500000000,  0.0000706000000000, -0.0001669900000000 ]  - [  -0.0000241700000000,  0.0000297000000000,  0.0000568200000000 ]  - [  -0.0001444400000000, -0.0002453500000000,  0.0000609000000000 ]  - [   0.0748884500000000, -0.0626999100000000,  0.0627026600000000 ]  - [   0.0005341000000000, -0.0000200200000000, -0.0000280600000000 ]  - [  -0.0004069500000000, -0.0000619500000000,  0.0000290300000000 ]  - [   0.0004805600000000,  0.0000542700000000,  0.0000200900000000 ]  - [  -0.0002906200000000, -0.0000280600000000,  0.0002443300000000 ]  - [   0.0001340100000000,  0.0000251800000000, -0.0000252900000000 ]  - [  -0.0000570200000000,  0.0000288900000000, -0.0000566700000000 ]  - [   0.0004405800000000,  0.0007029700000000,  0.0011790100000000 ]  - [  -0.0002277000000000, -0.0004384100000000, -0.0007685200000000 ]  - [  -0.0000821100000000, -0.0010693000000000,  0.0008029200000000 ]  - [  -0.0001190800000000,  0.0007244800000000, -0.0004395500000000 ]  - [   0.0003000600000000,  0.0009020600000000, -0.0008642400000000 ]  - [  -0.0008679400000000, -0.0009041000000000,  0.0008103100000000 ]  - [  -0.0002321700000000, -0.0007283900000000, -0.0013106500000000 ]  - [  -0.0001203200000000,  0.0005392500000000,  0.0003275200000000 ]  - [   0.0027275800000000,  0.0049970300000000,  0.0005792800000000 ]  - [  -0.0019715900000000, -0.0000022500000000, -0.0002529400000000 ]  - [   0.0023126600000000, -0.0006860100000000,  0.0003319000000000 ]  - [  -0.0014151700000000,  0.0001058000000000, -0.0000751200000000 ]  - [   0.0003522400000000, -0.0000028600000000,  0.0002583500000000 ]  - [  -0.0004064900000000, -0.0000165600000000,  0.0000536200000000 ]  - [   0.0004280500000000,  0.0000094400000000, -0.0000096200000000 ]  - [  -0.0003996200000000,  0.0000014500000000,  0.0000522100000000 ]  - [   0.0022570900000000,  0.0001718800000000,  0.0007274300000000 ]  - [  -0.0015619200000000, -0.0001263200000000, -0.0000387700000000 ]  - [   0.0003816300000000, -0.0001339400000000,  0.0000547800000000 ]  - [  -0.0004198100000000,  0.0000198100000000,  0.0001172800000000 ]  - [   0.0026603400000000, -0.0005082300000000, -0.0049658300000000 ]  - [  -0.0017734800000000, -0.0001348200000000, -0.0001235000000000 ]  - [   0.0005249700000000, -0.0005231300000000, -0.0000460000000000 ]  - [  -0.0004493100000000,  0.0000218400000000, -0.0000769900000000 ]  - [   0.0280393200000000,  0.0070715700000000, -0.0070766400000000 ]  - [  -0.0001842600000000, -0.0007968300000000,  0.0008574200000000 ]  - [   0.0002007800000000, -0.0001247100000000, -0.0000356700000000 ]  - [  -0.0000936000000000, -0.0001199100000000, -0.0000831800000000 ]  - [   0.0001302000000000,  0.0000554300000000,  0.0000936400000000 ]  - [  -0.0000344100000000,  0.0000470800000000,  0.0001870000000000 ]  - [   0.0000995000000000, -0.0000544600000000,  0.0000447000000000 ]  - [  -0.0001104600000000, -0.0000491900000000,  0.0000766100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1228530100000000, -0.0563979500000000,  0.0563972300000000 ]  - [  -0.0007158800000000, -0.0001384600000000, -0.0000055000000000 ]  - [   0.0003971700000000,  0.0000081400000000, -0.0002334000000000 ]  - [  -0.0003691100000000,  0.0000042800000000,  0.0000248800000000 ]  - [   0.0003928900000000,  0.0002317700000000,  0.0001397800000000 ]  - [  -0.0003308800000000, -0.0001143300000000, -0.0000057200000000 ]  - [   0.0002244600000000, -0.0000234700000000,  0.0001145300000000 ]  - [  -0.0001476200000000, -0.0000268200000000,  0.0000265200000000 ]  - [  -0.0008145600000000, -0.0011408200000000,  0.0044126000000000 ]  - [  -0.0017549900000000,  0.0000246100000000, -0.0020864600000000 ]  - [   0.0001775900000000,  0.0001077000000000,  0.0002332800000000 ]  - [  -0.0001482100000000, -0.0001067200000000, -0.0000671100000000 ]  - [  -0.0008068900000000,  0.0001460000000000, -0.0006821200000000 ]  - [  -0.0017785900000000,  0.0003073600000000,  0.0003283300000000 ]  - [   0.0001775100000000,  0.0000604700000000, -0.0001070500000000 ]  - [  -0.0001488300000000, -0.0001455900000000,  0.0000703900000000 ]  - [  -0.0032371100000000,  0.0044080500000000,  0.0014219200000000 ]  - [  -0.0032746000000000, -0.0006890700000000, -0.0016709100000000 ]  - [  -0.0006702900000000, -0.0020796700000000,  0.0000508200000000 ]  - [  -0.0006728900000000,  0.0003253200000000,  0.0002460700000000 ]  - [   0.0000146000000000,  0.0002342600000000,  0.0000652300000000 ]  - [   0.0000176400000000, -0.0001074000000000,  0.0000996000000000 ]  - [  -0.0000115500000000, -0.0000663100000000,  0.0001064700000000 ]  - [  -0.0000114100000000,  0.0000706100000000, -0.0000333500000000 ]  - [  -0.0004699500000000,  0.0000647100000000, -0.0000597300000000 ]  - [   0.0002802000000000,  0.0014296800000000, -0.0001468800000000 ]  - [  -0.0004702400000000,  0.0001011300000000, -0.0001071900000000 ]  - [   0.0002838500000000, -0.0016595200000000,  0.0011351300000000 ]  - [  -0.0005548500000000,  0.0001069500000000,  0.0001475700000000 ]  - [   0.0002699800000000,  0.0000521400000000, -0.0003043400000000 ]  - [  -0.0005556900000000, -0.0000325000000000,  0.0001058000000000 ]  - [   0.0002727000000000,  0.0002511100000000, -0.0000266900000000 ]  - [   0.0014367200000000, -0.0001588600000000, -0.0009493600000000 ]  - [  -0.0005164300000000, -0.0000083200000000,  0.0002769900000000 ]  - [   0.0006331000000000, -0.0001616900000000,  0.0001476100000000 ]  - [  -0.0004665500000000,  0.0000743400000000,  0.0000783000000000 ]  - [   0.0014295500000000, -0.0001230600000000, -0.0000731900000000 ]  - [  -0.0005185100000000,  0.0001008800000000,  0.0000883000000000 ]  - [   0.0006298400000000,  0.0001024800000000, -0.0002861300000000 ]  - [  -0.0004670200000000,  0.0000358400000000,  0.0000374300000000 ]  - [  -0.0003625500000000, -0.0046980400000000, -0.0001332900000000 ]  - [  -0.0004140600000000,  0.0014799800000000,  0.0001082600000000 ]  - [  -0.0003794600000000,  0.0009108200000000, -0.0001555600000000 ]  - [  -0.0004153000000000, -0.0001796700000000, -0.0001720400000000 ]  - [   0.0001386800000000, -0.0002480500000000,  0.0000976800000000 ]  - [  -0.0001118200000000,  0.0001576700000000,  0.0000367100000000 ]  - [   0.0001384400000000,  0.0000655600000000, -0.0000112900000000 ]  - [  -0.0001111700000000, -0.0000663200000000,  0.0000752500000000 ]  - [  -0.0019074200000000,  0.0009540200000000, -0.0046941300000000 ]  - [  -0.0018973500000000,  0.0000761700000000,  0.0009205900000000 ]  - [  -0.0001078500000000, -0.0002765100000000, -0.0002462600000000 ]  - [  -0.0001063600000000, -0.0000885600000000,  0.0000645100000000 ]  - [  -0.0000882000000000, -0.0001558700000000,  0.0014764100000000 ]  - [  -0.0001033100000000,  0.0002831700000000, -0.0001894400000000 ]  - [   0.0000315900000000, -0.0000783700000000,  0.0001570800000000 ]  - [   0.0000313800000000, -0.0000372000000000, -0.0000659800000000 ]  - [   0.0000815400000000,  0.0002462800000000, -0.0000627000000000 ]  - [  -0.0759882100000000,  0.0650242200000000, -0.0650212600000000 ]  - [  -0.0005422000000000,  0.0000274600000000,  0.0000196400000000 ]  - [   0.0003974000000000,  0.0000621700000000, -0.0000354300000000 ]  - [  -0.0004900900000000, -0.0000501200000000, -0.0000275700000000 ]  - [   0.0002820400000000,  0.0000366600000000, -0.0002481800000000 ]  - [  -0.0001441700000000, -0.0000162600000000,  0.0000161900000000 ]  - [   0.0000488900000000, -0.0000185300000000,  0.0000477400000000 ]  - [  -0.0004372600000000, -0.0007018100000000, -0.0011726600000000 ]  - [   0.0002243700000000,  0.0004381200000000,  0.0007701100000000 ]  - [   0.0000741100000000,  0.0010665000000000, -0.0007991900000000 ]  - [   0.0001275200000000, -0.0007257100000000,  0.0004465000000000 ]  - [  -0.0003060900000000, -0.0009042000000000,  0.0008524500000000 ]  - [   0.0008677500000000,  0.0009100600000000, -0.0008159500000000 ]  - [   0.0002308000000000,  0.0007328800000000,  0.0013045900000000 ]  - [   0.0001184400000000, -0.0005419800000000, -0.0003264400000000 ]  - [  -0.0026477300000000, -0.0049122300000000, -0.0005807000000000 ]  - [   0.0019650900000000, -0.0000052200000000,  0.0002497600000000 ]  - [  -0.0023280700000000,  0.0006737800000000, -0.0003525800000000 ]  - [   0.0014152500000000, -0.0000966900000000,  0.0000746500000000 ]  - [  -0.0003538600000000,  0.0000045300000000, -0.0002529700000000 ]  - [   0.0004063200000000,  0.0000152300000000, -0.0000518700000000 ]  - [  -0.0004293800000000, -0.0000108700000000,  0.0000127400000000 ]  - [   0.0004004600000000, -0.0000001600000000, -0.0000518900000000 ]  - [  -0.0022628600000000, -0.0001501500000000, -0.0007074900000000 ]  - [   0.0015565800000000,  0.0001231900000000,  0.0000310900000000 ]  - [  -0.0003811800000000,  0.0001280100000000, -0.0000513700000000 ]  - [   0.0004185800000000, -0.0000193500000000, -0.0001162100000000 ]  - [  -0.0025999600000000,  0.0005080700000000,  0.0048734000000000 ]  - [   0.0017881300000000,  0.0001387000000000,  0.0001311500000000 ]  - [  -0.0005242800000000,  0.0005179400000000,  0.0000424700000000 ]  - [   0.0004483700000000, -0.0000218600000000,  0.0000760100000000 ]  - [  -0.0262389700000000, -0.0067203600000000,  0.0067155500000000 ]  - [   0.0001022900000000,  0.0008308700000000, -0.0008895400000000 ]  - [  -0.0002003900000000,  0.0001274900000000,  0.0000339800000000 ]  - [   0.0000936400000000,  0.0001166000000000,  0.0000817200000000 ]  - [  -0.0001304100000000, -0.0000554600000000, -0.0000854900000000 ]  - [   0.0000343900000000, -0.0000454800000000, -0.0001895900000000 ]  - [  -0.0000990100000000,  0.0000534400000000, -0.0000434700000000 ]  - [   0.0001087400000000,  0.0000481500000000, -0.0000753000000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0004403400000000,  0.0012995700000000,  0.0009095000000000 ]  - [  -0.0002183400000000, -0.0008070400000000, -0.0005397900000000 ]  - [  -0.0000781300000000, -0.0003310700000000,  0.0004428000000000 ]  - [  -0.0001144800000000,  0.0004394500000000, -0.0007230400000000 ]  - [   0.0003053000000000,  0.0008512000000000, -0.0008958500000000 ]  - [  -0.0008629100000000, -0.0011820600000000,  0.0007353100000000 ]  - [  -0.0002307200000000, -0.0008164600000000, -0.0006962900000000 ]  - [  -0.0001118800000000,  0.0007663900000000,  0.0010725000000000 ]  - [   0.0023086000000000, -0.0008673400000000,  0.0001664500000000 ]  - [  -0.0014198300000000, -0.0001897600000000, -0.0001283000000000 ]  - [   0.0027142600000000,  0.0069275600000000, -0.0005014800000000 ]  - [  -0.0019727900000000, -0.0000806400000000, -0.0005172900000000 ]  - [   0.0004241300000000,  0.0000882700000000, -0.0001188300000000 ]  - [  -0.0004042700000000, -0.0000712900000000,  0.0000244000000000 ]  - [   0.0003497900000000,  0.0000369700000000, -0.0001337000000000 ]  - [  -0.0004104100000000, -0.0000382300000000,  0.0000268300000000 ]  - [   0.0026070400000000,  0.0005862400000000,  0.0068622200000000 ]  - [  -0.0017754100000000,  0.0002596800000000, -0.0001350400000000 ]  - [   0.0005315700000000, -0.0002492000000000,  0.0000533600000000 ]  - [  -0.0004438300000000,  0.0000579900000000, -0.0000594200000000 ]  - [   0.0022724700000000,  0.0003450300000000, -0.0008162900000000 ]  - [  -0.0015515000000000, -0.0000056100000000, -0.0001205400000000 ]  - [   0.0003874000000000, -0.0000708200000000,  0.0000409800000000 ]  - [  -0.0004146000000000,  0.0000568300000000, -0.0000522000000000 ]  - [   0.0000982800000000, -0.0000806600000000,  0.0000117000000000 ]  - [  -0.0001158000000000,  0.0001117100000000, -0.0000053600000000 ]  - [   0.0001314900000000, -0.0000493100000000, -0.0000044400000000 ]  - [  -0.0000409600000000,  0.0000483200000000, -0.0001043500000000 ]  - [   0.0002025400000000, -0.0001306800000000, -0.0000000200000000 ]  - [  -0.0001010800000000, -0.0000396800000000, -0.0000155000000000 ]  - 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