# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b06130fb-8d9d-4add-8aa8-7d296b929e48/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 FeS2 / Pa-3 (205) / materials id 226](https://mdr.nims.go.jp/datasets/4c28cf1d-eb7c-4f8b-869b-206a07da3885)

## 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:  - [     5.318574720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.318574720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.318574720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.881767980000000,  0.618232020000000,  0.381767980000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.618232020000000,  0.381767980000000,  0.881767980000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.381767980000000,  0.881767980000000,  0.618232020000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.118232020000000,  0.118232020000000,  0.118232020000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.881767980000000,  0.881767980000000,  0.881767980000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.618232020000000,  0.118232020000000,  0.381767980000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.381767980000000,  0.618232020000000,  0.118232020000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.118232020000000,  0.381767980000000,  0.618232020000000 ]    mass: 32.065000  - symbol: Fe # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Fe # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Fe # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [     0.188020297287466,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.188020297287466,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.188020297287466 ] # c*unit_cell:  lattice:  - [     5.318574720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.318574720000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     5.318574720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.881767980000000,  0.618232020000000,  0.381767980000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.618232020000000,  0.381767980000000,  0.881767980000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.381767980000000,  0.881767980000000,  0.618232020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.118232020000000,  0.118232020000000,  0.118232020000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.881767980000000,  0.881767980000000,  0.881767980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.618232020000000,  0.118232020000000,  0.381767980000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.381767980000000,  0.618232020000000,  0.118232020000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.118232020000000,  0.381767980000000,  0.618232020000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Fe # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 9  - symbol: Fe # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 10  - symbol: Fe # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 11  - symbol: Fe # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 12supercell:  lattice:  - [    10.637149440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.637149440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.637149440000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.440883990000000,  0.309116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.940883990000000,  0.309116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.440883990000000,  0.809116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.940883990000000,  0.809116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.440883990000000,  0.309116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.940883990000000,  0.309116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.440883990000000,  0.809116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.940883990000000,  0.809116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.309116010000000,  0.190883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.809116010000000,  0.190883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.309116010000000,  0.690883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.809116010000000,  0.690883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.309116010000000,  0.190883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.809116010000000,  0.190883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.309116010000000,  0.690883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.809116010000000,  0.690883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.190883990000000,  0.440883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.690883990000000,  0.440883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.190883990000000,  0.940883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.690883990000000,  0.940883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.190883990000000,  0.440883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.690883990000000,  0.440883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.190883990000000,  0.940883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.690883990000000,  0.940883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.059116010000000,  0.059116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.559116010000000,  0.059116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.059116010000000,  0.559116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.559116010000000,  0.559116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.059116010000000,  0.059116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.559116010000000,  0.059116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.059116010000000,  0.559116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.559116010000000,  0.559116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.440883990000000,  0.440883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.940883990000000,  0.440883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.440883990000000,  0.940883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.940883990000000,  0.940883990000000,  0.440883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.440883990000000,  0.440883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.940883990000000,  0.440883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.440883990000000,  0.940883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.940883990000000,  0.940883990000000,  0.940883990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.309116010000000,  0.059116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.809116010000000,  0.059116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.309116010000000,  0.559116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.809116010000000,  0.559116010000000,  0.190883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.309116010000000,  0.059116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 46    coordinates: [  0.809116010000000,  0.059116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 47    coordinates: [  0.309116010000000,  0.559116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 48    coordinates: [  0.809116010000000,  0.559116010000000,  0.690883990000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 49    coordinates: [  0.190883990000000,  0.309116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.690883990000000,  0.309116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.190883990000000,  0.809116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.690883990000000,  0.809116010000000,  0.059116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.190883990000000,  0.309116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.690883990000000,  0.309116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.190883990000000,  0.809116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.690883990000000,  0.809116010000000,  0.559116010000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.059116010000000,  0.190883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.559116010000000,  0.190883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.059116010000000,  0.690883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.559116010000000,  0.690883990000000,  0.309116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.059116010000000,  0.190883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 62    coordinates: [  0.559116010000000,  0.190883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 63    coordinates: [  0.059116010000000,  0.690883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 64    coordinates: [  0.559116010000000,  0.690883990000000,  0.809116010000000 ]    mass: 32.065000    reduced_to: 57  - symbol: Fe # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 65  - symbol: Fe # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 73  - symbol: Fe # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 81  - symbol: Fe # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 89  - symbol: Fe # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 89born_effective_charge:- # 1 (S)  - [  2.627093310000000, -0.100200730000000, -0.008908820000000 ]  - [  0.008908820000000,  2.627093310000000, -0.100200730000000 ]  - [  0.100200730000000,  0.008908820000000,  2.627093310000000 ]- # 2 (S)  - [  2.627093310000000, -0.100200730000000,  0.008908820000000 ]  - [  0.008908820000000,  2.627093310000000,  0.100200730000000 ]  - [ -0.100200730000000, -0.008908820000000,  2.627093310000000 ]- # 3 (S)  - [  2.627093310000000,  0.100200730000000,  0.008908820000000 ]  - [ -0.008908820000000,  2.627093310000000, -0.100200730000000 ]  - [ -0.100200730000000,  0.008908820000000,  2.627093310000000 ]- # 4 (S)  - [  2.627093310000000,  0.100200730000000, -0.008908820000000 ]  - [ -0.008908820000000,  2.627093310000000,  0.100200730000000 ]  - [  0.100200730000000, -0.008908820000000,  2.627093310000000 ]- # 5 (S)  - [  2.627093310000000,  0.100200730000000, -0.008908820000000 ]  - [ -0.008908820000000,  2.627093310000000,  0.100200730000000 ]  - [  0.100200730000000, -0.008908820000000,  2.627093310000000 ]- # 6 (S)  - [  2.627093310000000,  0.100200730000000,  0.008908820000000 ]  - [ -0.008908820000000,  2.627093310000000, -0.100200730000000 ]  - [ -0.100200730000000,  0.008908820000000,  2.627093310000000 ]- # 7 (S)  - [  2.627093310000000, -0.100200730000000,  0.008908820000000 ]  - [  0.008908820000000,  2.627093310000000,  0.100200730000000 ]  - [ -0.100200730000000, -0.008908820000000,  2.627093310000000 ]- # 8 (S)  - [  2.627093310000000, -0.100200730000000, -0.008908820000000 ]  - [  0.008908820000000,  2.627093310000000, -0.100200730000000 ]  - [  0.100200730000000,  0.008908820000000,  2.627093310000000 ]- # 9 (Fe)  - [ -5.254186610000000,  0.464364990000000, -0.007164970000000 ]  - [  0.007164970000000, -5.254186610000000,  0.464364990000000 ]  - [ -0.464364990000000,  0.007164970000000, -5.254186610000000 ]- # 10 (Fe)  - [ -5.254186610000000,  0.464364990000000,  0.007164970000000 ]  - [  0.007164970000000, -5.254186610000000, -0.464364990000000 ]  - [  0.464364990000000, -0.007164970000000, -5.254186610000000 ]- # 11 (Fe)  - [ -5.254186610000000, -0.464364990000000,  0.007164970000000 ]  - [ -0.007164970000000, -5.254186610000000,  0.464364990000000 ]  - [  0.464364990000000,  0.007164970000000, -5.254186610000000 ]- # 12 (Fe)  - [ -5.254186610000000, -0.464364990000000, -0.007164970000000 ]  - [ -0.007164970000000, -5.254186610000000, -0.464364990000000 ]  - [ -0.464364990000000, -0.007164970000000, -5.254186610000000 ]dielectric_constant:  - [ 20.928276180000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 20.928276180000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 20.928276180000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1515214900000000,  0.0002930700000000, -0.0002271400000000 ]  - [  -0.0014376200000000,  0.0003620400000000, -0.0004297100000000 ]  - [   0.0000504100000000,  0.0004287400000000,  0.0006715300000000 ]  - [   0.0002171600000000,  0.0004783400000000, -0.0000988700000000 ]  - [  -0.0000151700000000, -0.0006665500000000, -0.0003639400000000 ]  - [   0.0001626500000000,  0.0001696000000000, -0.0004803800000000 ]  - [  -0.0006489600000000,  0.0000986600000000, -0.0001706200000000 ]  - [   0.0000254500000000,  0.0001956700000000, -0.0001949700000000 ]  - [  -0.0012952500000000,  0.0012692900000000, -0.0059809900000000 ]  - [   0.0012858900000000, -0.0001596700000000, -0.0004108500000000 ]  - [  -0.0004929400000000, -0.0002161000000000, -0.0000413300000000 ]  - [   0.0006253800000000,  0.0000192000000000,  0.0001686400000000 ]  - [  -0.0012856600000000,  0.0018796600000000,  0.0041519700000000 ]  - [   0.0012949500000000,  0.0000519200000000, -0.0002015900000000 ]  - [  -0.0005000800000000, -0.0004597600000000,  0.0001783400000000 ]  - [   0.0006292300000000,  0.0000322900000000, -0.0002257500000000 ]  - [   0.0053967000000000, -0.0059577600000000, -0.0033061900000000 ]  - [   0.0055051100000000,  0.0041684500000000,  0.0039234100000000 ]  - [   0.0003146500000000, -0.0003990500000000,  0.0000555700000000 ]  - [   0.0003146100000000, -0.0001870000000000,  0.0003900100000000 ]  - [   0.0003093300000000, -0.0000396500000000,  0.0006877300000000 ]  - [   0.0003126900000000,  0.0001804700000000, -0.0002461500000000 ]  - [  -0.0000407700000000,  0.0001656400000000,  0.0003818600000000 ]  - [  -0.0000428600000000, -0.0002224600000000,  0.0000091300000000 ]  - [   0.0007920900000000,  0.0006888000000000,  0.0004526800000000 ]  - [   0.0004640900000000, -0.0033393300000000, -0.0018915600000000 ]  - [   0.0007871200000000, -0.0002398300000000,  0.0002137400000000 ]  - [   0.0004535900000000,  0.0038764700000000, -0.0012770600000000 ]  - [   0.0004844000000000,  0.0003764600000000, -0.0000284000000000 ]  - [   0.0003860000000000,  0.0000574600000000, -0.0000592900000000 ]  - [   0.0004915000000000,  0.0000089900000000, -0.0000185200000000 ]  - [   0.0003862800000000,  0.0003854200000000,  0.0001535700000000 ]  - [  -0.0032238900000000, -0.0007954800000000,  0.0003443500000000 ]  - [   0.0002279200000000, -0.0002882000000000, -0.0005945800000000 ]  - [  -0.0010128800000000, -0.0005303800000000,  0.0000044300000000 ]  - [   0.0002745000000000, -0.0000735100000000, -0.0001952900000000 ]  - [  -0.0032241000000000, -0.0010738500000000,  0.0013315200000000 ]  - [   0.0002404700000000, -0.0001871900000000, -0.0002056000000000 ]  - [  -0.0010204700000000,  0.0000602700000000, -0.0002160000000000 ]  - [   0.0002805400000000,  0.0000763800000000, -0.0000716800000000 ]  - [   0.0003191300000000,  0.0089740100000000, -0.0010552200000000 ]  - [   0.0012174400000000,  0.0003881000000000,  0.0000616700000000 ]  - [   0.0003162700000000, -0.0064173100000000, -0.0008060800000000 ]  - [   0.0012342900000000,  0.0002133400000000, -0.0005260900000000 ]  - [  -0.0004967200000000,  0.0002235100000000, -0.0001836600000000 ]  - [   0.0003772700000000, -0.0000703400000000,  0.0000765100000000 ]  - [  -0.0005046100000000, -0.0000737300000000, -0.0002943300000000 ]  - [   0.0003807200000000,  0.0000972000000000, -0.0000791400000000 ]  - [   0.0118800100000000, -0.0003600600000000,  0.0089194500000000 ]  - [   0.0121043300000000, -0.0013126000000000, -0.0064871900000000 ]  - [   0.0001161500000000,  0.0005947600000000,  0.0002251600000000 ]  - [   0.0001242200000000,  0.0002075200000000, -0.0000729500000000 ]  - [   0.0001293700000000,  0.0000043000000000,  0.0003760700000000 ]  - [   0.0001294700000000,  0.0002131800000000,  0.0002100500000000 ]  - [  -0.0000693400000000,  0.0001983900000000, -0.0000684400000000 ]  - [  -0.0000672500000000,  0.0000720600000000,  0.0000967500000000 ]  - [   0.0112598800000000,  0.0035658300000000, -0.0040204000000000 ]  - [   0.0227643900000000, -0.0142946000000000,  0.0143047100000000 ]  - [   0.0002733900000000, -0.0007247000000000,  0.0001000600000000 ]  - [  -0.0034986400000000,  0.0040440000000000,  0.0006474500000000 ]  - [   0.0004802500000000, -0.0001273400000000,  0.0007275800000000 ]  - [  -0.0032195000000000, -0.0006415600000000, -0.0035739300000000 ]  - [   0.0003664800000000, -0.0002056300000000,  0.0002049900000000 ]  - [   0.0001554600000000, -0.0001051300000000,  0.0001258800000000 ]  - [   0.0000889100000000, -0.0020729400000000, -0.0011080800000000 ]  - [  -0.0004545900000000,  0.0005220300000000,  0.0001552600000000 ]  - [   0.0000189100000000,  0.0004763700000000, -0.0016338300000000 ]  - [  -0.0015929000000000, -0.0002971400000000,  0.0009541300000000 ]  - [   0.0006297100000000, -0.0006038400000000,  0.0006628900000000 ]  - [  -0.0008501400000000,  0.0006754200000000, -0.0004681100000000 ]  - [  -0.0000230600000000,  0.0013015300000000,  0.0008638100000000 ]  - [  -0.0003074600000000,  0.0000936300000000, -0.0000191200000000 ]  - [  -0.0007835200000000,  0.0001646400000000, -0.0001675200000000 ]  - [  -0.0014865400000000,  0.0002238900000000, -0.0026176500000000 ]  - [  -0.0009816700000000,  0.0014738900000000,  0.0002337400000000 ]  - [   0.0281786200000000,  0.0019359800000000,  0.0006684700000000 ]  - [  -0.0002275100000000,  0.0001359600000000, -0.0002530300000000 ]  - [   0.0006437600000000, -0.0000496500000000,  0.0001500000000000 ]  - [  -0.0004504500000000,  0.0001737000000000,  0.0000034000000000 ]  - [   0.0004835100000000, -0.0006991300000000, -0.0001642600000000 ]  - [  -0.0011144700000000, -0.0004748700000000, -0.0012395200000000 ]  - [   0.0283669500000000, -0.0009390300000000, -0.0057695200000000 ]  - [  -0.0004675300000000, -0.0004304500000000,  0.0000915400000000 ]  - [   0.0003579000000000,  0.0005922400000000,  0.0004821600000000 ]  - [  -0.0004851100000000,  0.0000457700000000,  0.0000356300000000 ]  - [  -0.0009982800000000,  0.0036767500000000,  0.0004113600000000 ]  - [  -0.0002122400000000, -0.0000716000000000,  0.0000633100000000 ]  - [   0.0007356700000000,  0.0001902500000000, -0.0000422400000000 ]  - [   0.0297455200000000,  0.0024045300000000,  0.0008491000000000 ]  - [   0.0091053000000000, -0.0022484500000000,  0.0019491400000000 ]  - [   0.0008897600000000,  0.0010132800000000,  0.0002005000000000 ]  - [  -0.0006802200000000, -0.0019441100000000, -0.0000020500000000 ]  - [   0.0006279100000000,  0.0000255000000000, -0.0011847500000000 ]  - [  -0.0005778600000000, -0.0001380400000000,  0.0016135800000000 ]  - [   0.0002855400000000,  0.0001343300000000,  0.0000416600000000 ]  - [  -0.0001874100000000, -0.0002411700000000,  0.0001490600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1526927100000000,  0.0011609500000000, -0.0010859200000000 ]  - [   0.0011617600000000, -0.0000901700000000,  0.0001644300000000 ]  - [  -0.0003070300000000, -0.0001612300000000, -0.0009208100000000 ]  - [  -0.0004835400000000, -0.0002340600000000, -0.0001658400000000 ]  - [  -0.0002341500000000,  0.0009213400000000,  0.0000852900000000 ]  - [  -0.0004274200000000,  0.0000871300000000,  0.0002299800000000 ]  - [   0.0003915900000000,  0.0001598900000000, -0.0000895700000000 ]  - [  -0.0002829300000000,  0.0000634100000000, -0.0000601400000000 ]  - [   0.0015918900000000, -0.0015599300000000,  0.0058140200000000 ]  - [  -0.0010329300000000, -0.0001143900000000,  0.0001433300000000 ]  - [   0.0007621100000000, -0.0000438700000000, -0.0002146300000000 ]  - [  -0.0003748800000000, -0.0002790900000000, -0.0004284200000000 ]  - [   0.0015945100000000, -0.0021437500000000, -0.0043852000000000 ]  - [  -0.0010256900000000, -0.0003182800000000, -0.0000850800000000 ]  - [   0.0007537600000000,  0.0002094500000000, -0.0004435800000000 ]  - [  -0.0003726900000000, -0.0002862200000000, -0.0000315100000000 ]  - [  -0.0057826600000000,  0.0058355400000000,  0.0036513800000000 ]  - [  -0.0056792200000000, -0.0043642100000000, -0.0035755500000000 ]  - [  -0.0005620200000000,  0.0001522900000000,  0.0002006000000000 ]  - [  -0.0005651400000000, -0.0000723000000000, -0.0001293800000000 ]  - [  -0.0005744100000000, -0.0002155900000000, -0.0004344000000000 ]  - [  -0.0005711900000000, -0.0004406000000000,  0.0004983600000000 ]  - [  -0.0002202000000000, -0.0004286700000000, -0.0001257200000000 ]  - [  -0.0002166200000000, -0.0000307300000000,  0.0002486600000000 ]  - [  -0.0005421000000000, -0.0004372000000000, -0.0002135700000000 ]  - [  -0.0002146700000000,  0.0036115700000000,  0.0021374900000000 ]  - [  -0.0005453900000000,  0.0004987600000000,  0.0000415500000000 ]  - [  -0.0002253100000000, -0.0036182700000000,  0.0015509100000000 ]  - [  -0.0002398000000000, -0.0001270100000000,  0.0002881300000000 ]  - [  -0.0001267300000000,  0.0002068900000000,  0.0003031100000000 ]  - [  -0.0002340600000000,  0.0002418600000000,  0.0002798100000000 ]  - [  -0.0001314900000000, -0.0001348900000000,  0.0001029300000000 ]  - [   0.0029697500000000,  0.0005261300000000, -0.0006538200000000 ]  - [  -0.0005004100000000,  0.0000361200000000,  0.0003417100000000 ]  - [   0.0007737200000000,  0.0002678400000000, -0.0002629100000000 ]  - [  -0.0005449100000000, -0.0001759700000000, -0.0000480200000000 ]  - [   0.0029659000000000,  0.0007629300000000, -0.0015305400000000 ]  - [  -0.0004940000000000, -0.0000643000000000, -0.0000499500000000 ]  - [   0.0007680900000000, -0.0003156900000000, -0.0000410900000000 ]  - [  -0.0005381700000000, -0.0003333800000000, -0.0001866900000000 ]  - [  -0.0000081500000000, -0.0088301900000000,  0.0007806600000000 ]  - [  -0.0009863100000000, -0.0001206700000000, -0.0003110800000000 ]  - [  -0.0000117700000000,  0.0066658200000000,  0.0005174500000000 ]  - [  -0.0009728700000000,  0.0000545900000000,  0.0002667700000000 ]  - [   0.0007649000000000,  0.0000313900000000, -0.0000683900000000 ]  - [  -0.0001260900000000,  0.0003326200000000, -0.0003385200000000 ]  - [   0.0007621000000000,  0.0003367400000000,  0.0000315800000000 ]  - [  -0.0001249200000000,  0.0001565500000000, -0.0001815600000000 ]  - [  -0.0123899500000000,  0.0006387300000000, -0.0088855800000000 ]  - [  -0.0121648200000000,  0.0015547000000000,  0.0065957900000000 ]  - [  -0.0003806200000000, -0.0003407100000000,  0.0000303300000000 ]  - [  -0.0003748700000000,  0.0000527500000000,  0.0003351500000000 ]  - [  -0.0003812300000000,  0.0002666500000000, -0.0001264700000000 ]  - [  -0.0003855300000000,  0.0000413800000000,  0.0000496300000000 ]  - [  -0.0001870100000000,  0.0000514700000000,  0.0003368400000000 ]  - [  -0.0001890900000000,  0.0001897800000000,  0.0001543900000000 ]  - [  -0.0112290700000000, -0.0038945300000000,  0.0043663900000000 ]  - [  -0.0220380600000000,  0.0134882900000000, -0.0134762000000000 ]  - [  -0.0000175600000000,  0.0004736400000000,  0.0001531800000000 ]  - [   0.0037242300000000, -0.0043447000000000, -0.0004033100000000 ]  - [  -0.0002261300000000, -0.0001331500000000, -0.0004738100000000 ]  - [   0.0034590500000000,  0.0004109200000000,  0.0038823700000000 ]  - [  -0.0001072400000000, -0.0000469900000000,  0.0000493800000000 ]  - [   0.0001034900000000, -0.0001593000000000,  0.0001340200000000 ]  - [  -0.0000956900000000,  0.0020975300000000,  0.0011164700000000 ]  - [   0.0004619800000000, -0.0005292100000000, -0.0001534400000000 ]  - [  -0.0000214800000000, -0.0004786000000000,  0.0016592100000000 ]  - [   0.0015934400000000,  0.0002955500000000, -0.0009525200000000 ]  - [  -0.0006312000000000,  0.0006085200000000, -0.0006756900000000 ]  - [   0.0008566300000000, -0.0006793100000000,  0.0004734000000000 ]  - [   0.0000199000000000, -0.0013160800000000, -0.0008677100000000 ]  - [   0.0003100100000000, -0.0000957200000000,  0.0000230500000000 ]  - [   0.0007802700000000, -0.0001734100000000,  0.0001619400000000 ]  - [   0.0014626700000000, -0.0001998200000000,  0.0025756000000000 ]  - [   0.0009957000000000, -0.0014984600000000, -0.0002361500000000 ]  - [  -0.0279501100000000, -0.0015710700000000, -0.0004288500000000 ]  - [   0.0002312800000000, -0.0001391600000000,  0.0002563800000000 ]  - [  -0.0006443700000000,  0.0000557600000000, -0.0001513800000000 ]  - [   0.0004547400000000, -0.0001762900000000, -0.0000048900000000 ]  - [  -0.0004822400000000,  0.0007078900000000,  0.0001645800000000 ]  - [   0.0011187100000000,  0.0004821100000000,  0.0012680100000000 ]  - [  -0.0281773600000000,  0.0006824300000000,  0.0053598500000000 ]  - [   0.0004731500000000,  0.0004336200000000, -0.0000909200000000 ]  - [  -0.0003640000000000, -0.0005942100000000, -0.0004828900000000 ]  - [   0.0004791600000000, -0.0000371700000000, -0.0000291100000000 ]  - [   0.0009904000000000, -0.0036453500000000, -0.0004244300000000 ]  - [   0.0002140300000000,  0.0000727500000000, -0.0000644800000000 ]  - [  -0.0007373700000000, -0.0001917500000000,  0.0000378200000000 ]  - [  -0.0320184100000000, -0.0030895900000000, -0.0001720000000000 ]  - [  -0.0088118900000000,  0.0022176500000000, -0.0019064400000000 ]  - [  -0.0009024000000000, -0.0010238800000000, -0.0001929600000000 ]  - [   0.0006756100000000,  0.0019439800000000,  0.0000013900000000 ]  - [  -0.0006407700000000, -0.0000261300000000,  0.0012005800000000 ]  - [   0.0005697500000000,  0.0001363300000000, -0.0016136800000000 ]  - [  -0.0002865400000000, -0.0001386900000000, -0.0000413400000000 ]  - [   0.0001878600000000,  0.0002417200000000, -0.0001477400000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000177800000000, -0.0008242700000000, -0.0014419700000000 ]  - [  -0.0005906700000000,  0.0001464000000000,  0.0004768400000000 ]  - [  -0.0000910800000000,  0.0017778300000000, -0.0006064200000000 ]  - [  -0.0017222200000000, -0.0007289100000000,  0.0019397700000000 ]  - [   0.0005061500000000, -0.0000282400000000, -0.0002261300000000 ]  - [  -0.0009908800000000,  0.0005944900000000, -0.0008039600000000 ]  - [  -0.0001387000000000,  0.0012475300000000,  0.0001658400000000 ]  - [  -0.0004377200000000, -0.0005369500000000, -0.0006530500000000 ]  - [   0.0006223900000000, -0.0003246200000000, -0.0005967400000000 ]  - [  -0.0003284400000000, -0.0001738300000000, -0.0005681400000000 ]  - [   0.0007791800000000, -0.0001374000000000, -0.0000819100000000 ]  - [  -0.0001005000000000, -0.0002792900000000, -0.0002005700000000 ]  - [   0.0283725200000000, -0.0004729100000000, -0.0010135800000000 ]  - [  -0.0008670600000000,  0.0010528300000000,  0.0004619100000000 ]  - [  -0.0013243700000000, -0.0020370700000000,  0.0034988500000000 ]  - [  -0.0006540800000000, -0.0017387200000000,  0.0000677000000000 ]  - [   0.0006022200000000, -0.0002930300000000,  0.0000018200000000 ]  - [  -0.0003379500000000, -0.0003898900000000, -0.0001092600000000 ]  - [  -0.0011489800000000, -0.0027547200000000, -0.0021136800000000 ]  - [  -0.0006068500000000,  0.0000309000000000, -0.0018123000000000 ]  - [   0.0002231000000000,  0.0001088900000000,  0.0001512700000000 ]  - [  -0.0005959500000000, -0.0001305000000000,  0.0002639000000000 ]  - [   0.0280071500000000,  0.0003232500000000,  0.0026858800000000 ]  - [  -0.0012472500000000, -0.0002876600000000,  0.0011606200000000 ]  - [   0.0297325900000000, -0.0051051000000000, -0.0012668900000000 ]  - [   0.0092815100000000,  0.0005469000000000, -0.0000856300000000 ]  - [   0.0010062300000000, -0.0011270200000000,  0.0008332800000000 ]  - [  -0.0005385200000000,  0.0001482000000000,  0.0001871900000000 ]  - [   0.0007441900000000,  0.0006081900000000, -0.0013546200000000 ]  - [  -0.0004416100000000,  0.0000927600000000, -0.0000508800000000 ]  - [   0.0004133500000000,  0.0002178000000000, -0.0000504700000000 ]  - [  -0.0000549300000000,  0.0001946200000000, -0.0000105800000000 ]  - [   0.0001607000000000, -0.0000376800000000, -0.0003005400000000 ]  - [  -0.0003218200000000, -0.0000616400000000, -0.0002678200000000 ]  - [   0.0005258000000000,  0.0003520900000000, -0.0016179000000000 ]  - [  -0.0007096500000000, -0.0001701300000000, -0.0002853900000000 ]  - [   0.0007862800000000, -0.0013856600000000,  0.0005763800000000 ]  - [  -0.0008169900000000, -0.0000819100000000, -0.0000763400000000 ]  - [   0.0320342400000000, -0.0060341500000000, -0.0022614700000000 ]  - [   0.0086402000000000,  0.0002935400000000, -0.0003351700000000 ]  - [   0.0285350700000000,  0.0007729900000000,  0.0027952100000000 ]  - [  -0.0009908700000000, -0.0000348200000000,  0.0008788100000000 ]  - [   0.0004996300000000,  0.0003578500000000, -0.0000998900000000 ]  - [  -0.0003388500000000,  0.0001337100000000,  0.0000054400000000 ]  - [  -0.0008364900000000, -0.0024366900000000, -0.0023531100000000 ]  - [  -0.0003579200000000,  0.0002785600000000, -0.0020740200000000 ]  - [   0.0008627200000000, -0.0000340600000000, -0.0002760000000000 ]  - [  -0.0000869400000000, -0.0001272700000000, -0.0003757400000000 ]  - [  -0.0016296500000000, -0.0018178200000000,  0.0038174500000000 ]  - [  -0.0009114500000000, -0.0014886300000000,  0.0003230200000000 ]  - [   0.0277529000000000, -0.0005606200000000, -0.0006079000000000 ]  - [  -0.0011094800000000,  0.0013361900000000,  0.0007208500000000 ]  - [   0.0005154900000000,  0.0001417300000000,  0.0001694700000000 ]  - [  -0.0003530800000000, -0.0000226200000000,  0.0000609600000000 ]  - [   0.0003435700000000, -0.0000711500000000, -0.0003536400000000 ]  - [  -0.0005822600000000,  0.0000902500000000, -0.0003071600000000 ]  - [   0.0000948300000000,  0.0009796800000000,  0.0004227400000000 ]  - [  -0.0001719800000000, -0.0008019800000000, -0.0003964000000000 ]  - [   0.0007515300000000, -0.0002843200000000,  0.0000345800000000 ]  - [  -0.0007259900000000,  0.0003463600000000, -0.0005462000000000 ]  - [   0.0001338100000000,  0.0015170200000000, -0.0003498700000000 ]  - [  -0.0014612500000000, -0.0010080900000000,  0.0022294700000000 ]  - [   0.0002088000000000, -0.0010782400000000, -0.0011788900000000 ]  - [  -0.0003299000000000, -0.0001046400000000,  0.0007406000000000 ]  - [  -0.1978094500000000,  0.0075705200000000, -0.0075484600000000 ]  - [   0.0082397800000000,  0.0010699900000000,  0.0022656000000000 ]  - [   0.0007069900000000, -0.0022679500000000, -0.0026339300000000 ]  - [   0.0012577400000000, -0.0005012800000000, -0.0004182900000000 ]  - [   0.0002113200000000,  0.0026310100000000, -0.0010685800000000 ]  - [   0.0011537000000000,  0.0000779300000000,  0.0004987300000000 ]  - [  -0.0004538800000000,  0.0004219800000000, -0.0000756500000000 ]  - [   0.0000989000000000, -0.0001129900000000,  0.0001119200000000 ]  - [   0.0024397800000000, -0.0003913200000000, -0.0015869100000000 ]  - [   0.0024563400000000,  0.0008291000000000,  0.0091168500000000 ]  - [  -0.0001641500000000,  0.0002787300000000,  0.0001597700000000 ]  - [  -0.0001784100000000, -0.0004302600000000,  0.0004141100000000 ]  - [   0.0024476500000000,  0.0008281700000000,  0.0090260500000000 ]  - [   0.0024603500000000, -0.0004235100000000, -0.0015798300000000 ]  - [  -0.0001616500000000, -0.0004227200000000,  0.0004165200000000 ]  - [  -0.0001771300000000,  0.0002926100000000,  0.0001611500000000 ]  - [   0.0025608600000000, -0.0015970400000000, -0.0006031400000000 ]  - [   0.0025509500000000,  0.0091223500000000, -0.0021935100000000 ]  - [   0.0025554000000000,  0.0090192100000000, -0.0021776100000000 ]  - [   0.0025410600000000, -0.0015695600000000, -0.0006364900000000 ]  - [  -0.0001347900000000,  0.0001622600000000,  0.0006148000000000 ]  - [  -0.0001436500000000,  0.0004157900000000,  0.0000537900000000 ]  - [  -0.0001364700000000,  0.0004144300000000,  0.0000707900000000 ]  - [  -0.0001513500000000,  0.0001605700000000,  0.0006149200000000 ]  - [  -0.0040736700000000, -0.0006178300000000, -0.0008560400000000 ]  - [   0.0014726200000000,  0.0006207300000000,  0.0004298800000000 ]  - [  -0.0040504200000000, -0.0021674500000000,  0.0004066600000000 ]  - [   0.0014695300000000,  0.0000620000000000, -0.0002893200000000 ]  - [  -0.0040614600000000, -0.0022039000000000,  0.0004085500000000 ]  - [   0.0014740400000000,  0.0000620300000000, -0.0002819300000000 ]  - [  -0.0040378600000000, -0.0006209600000000, -0.0008043500000000 ]  - [   0.0014712700000000,  0.0006090600000000,  0.0004243100000000 ]