# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddfb3adc-4b0c-4da0-87a4-e8f6a50688e9/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 ZrSnPd / F-43m (216) / materials id 961687](https://mdr.nims.go.jp/datasets/52d7a8e6-4165-4cc8-9cc7-ff8b431266d9)

## 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: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.148581720000000,     3.148581720000000 ] # a  - [     3.148581720000000,     0.000000000000000,     3.148581720000000 ] # b  - [     3.148581720000000,     3.148581720000000,     0.000000000000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Sn # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000  - symbol: Pd # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.158801658798934,     0.158801658798934,     0.158801658798934 ] # a*  - [     0.158801658798934,    -0.158801658798934,     0.158801658798934 ] # b*  - [     0.158801658798934,     0.158801658798934,    -0.158801658798934 ] # c*unit_cell:  lattice:  - [     6.297163440000000,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     6.297163440000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.297163440000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Sn # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Pd # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9supercell:  lattice:  - [    12.594326880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.594326880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.594326880000001 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 9    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 10    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 11    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 13    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 15    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 16    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 20    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 22    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 23    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 24    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 25    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 26    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 27    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 28    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 29    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 30    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 31    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 32    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Sn # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Pd # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 65born_effective_charge:- # 1 (Zr)  - [  2.844029330000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.844029330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.844029330000000 ]- # 2 (Sn)  - [  0.679325470000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.679325470000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.679325470000000 ]- # 3 (Pd)  - [ -3.523354800000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -3.523354800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.523354800000000 ]dielectric_constant:  - [ 22.626257649999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 22.626257649999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 22.626257649999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1061314300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006102600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006361100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001254200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006361100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001254200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002515900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000580600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009410000000000,  0.0013045500000000,  0.0013045500000000 ]  - [   0.0000393200000000,  0.0001484200000000,  0.0001484200000000 ]  - [   0.0009556200000000,  0.0012821300000000, -0.0012821300000000 ]  - [   0.0000436100000000,  0.0001460500000000, -0.0001460500000000 ]  - [   0.0009556200000000, -0.0012821300000000,  0.0012821300000000 ]  - [   0.0000436100000000, -0.0001460500000000,  0.0001460500000000 ]  - [   0.0009410000000000, -0.0013045500000000, -0.0013045500000000 ]  - [   0.0000393200000000, -0.0001484200000000, -0.0001484200000000 ]  - [   0.0011200900000000, -0.0012798700000000,  0.0038889300000000 ]  - [   0.0011099600000000, -0.0013045700000000, -0.0039249800000000 ]  - [   0.0001912500000000, -0.0001497500000000,  0.0002365800000000 ]  - [   0.0001898300000000, -0.0001469900000000, -0.0002362500000000 ]  - [   0.0011200900000000,  0.0012798700000000, -0.0038889300000000 ]  - [   0.0011099600000000,  0.0013045700000000,  0.0039249800000000 ]  - [   0.0001912500000000,  0.0001497500000000, -0.0002365800000000 ]  - [   0.0001898300000000,  0.0001469900000000,  0.0002362500000000 ]  - [   0.0011200900000000,  0.0038889300000000, -0.0012798700000000 ]  - [   0.0011099600000000, -0.0039249800000000, -0.0013045700000000 ]  - [   0.0011200900000000, -0.0038889300000000,  0.0012798700000000 ]  - [   0.0011099600000000,  0.0039249800000000,  0.0013045700000000 ]  - [   0.0001912500000000,  0.0002365800000000, -0.0001497500000000 ]  - [   0.0001898300000000, -0.0002362500000000, -0.0001469900000000 ]  - [   0.0001912500000000, -0.0002365800000000,  0.0001497500000000 ]  - [   0.0001898300000000,  0.0002362500000000,  0.0001469900000000 ]  - [   0.0011814800000000,  0.0014153200000000,  0.0014153200000000 ]  - [  -0.0002573500000000, -0.0001305400000000, -0.0001305400000000 ]  - [  -0.0002573700000000, -0.0001289200000000,  0.0001289200000000 ]  - [   0.0011843400000000,  0.0014294600000000, -0.0014294600000000 ]  - [  -0.0002573700000000,  0.0001289200000000, -0.0001289200000000 ]  - [   0.0011843400000000, -0.0014294600000000,  0.0014294600000000 ]  - [   0.0011814800000000, -0.0014153200000000, -0.0014153200000000 ]  - [  -0.0002573500000000,  0.0001305400000000,  0.0001305400000000 ]  - [   0.0217774500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0225456700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000266200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000287900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000266200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000287900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000309400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000310400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026471200000000,  0.0000206000000000, -0.0021454800000000 ]  - [   0.0000993900000000,  0.0000002400000000,  0.0003964100000000 ]  - [  -0.0026471200000000, -0.0000206000000000,  0.0021454800000000 ]  - [   0.0000993900000000, -0.0000002400000000, -0.0003964100000000 ]  - [   0.0000251100000000, -0.0000001500000000,  0.0000316200000000 ]  - [   0.0000338800000000, -0.0000011300000000, -0.0000451400000000 ]  - [   0.0000251100000000,  0.0000001500000000, -0.0000316200000000 ]  - [   0.0000338800000000,  0.0000011300000000,  0.0000451400000000 ]  - [  -0.0026471200000000, -0.0021454800000000,  0.0000206000000000 ]  - [   0.0000993900000000,  0.0003964100000000,  0.0000002400000000 ]  - [   0.0000251100000000,  0.0000316200000000, -0.0000001500000000 ]  - [   0.0000338800000000, -0.0000451400000000, -0.0000011300000000 ]  - [  -0.0026471200000000,  0.0021454800000000, -0.0000206000000000 ]  - [   0.0000993900000000, -0.0003964100000000, -0.0000002400000000 ]  - [   0.0000251100000000, -0.0000316200000000,  0.0000001500000000 ]  - [   0.0000338800000000,  0.0000451400000000,  0.0000011300000000 ]  - [   0.0135453100000000,  0.0074380100000000,  0.0074380100000000 ]  - [  -0.0013794800000000,  0.0007790500000000,  0.0007790500000000 ]  - [   0.0006316000000000, -0.0002134400000000, -0.0002731700000000 ]  - [  -0.0001911000000000,  0.0001029600000000,  0.0003035700000000 ]  - [   0.0006316000000000, -0.0002731700000000, -0.0002134400000000 ]  - [  -0.0001911000000000,  0.0003035700000000,  0.0001029600000000 ]  - [  -0.0000949800000000, -0.0002380000000000, -0.0002380000000000 ]  - [  -0.0001055800000000, -0.0000455700000000, -0.0000455700000000 ]  - [  -0.0000949800000000,  0.0002380000000000,  0.0002380000000000 ]  - [  -0.0001055800000000,  0.0000455700000000,  0.0000455700000000 ]  - [   0.0006316000000000,  0.0002731700000000,  0.0002134400000000 ]  - [  -0.0001911000000000, -0.0003035700000000, -0.0001029600000000 ]  - [   0.0006316000000000,  0.0002134400000000,  0.0002731700000000 ]  - [  -0.0001911000000000, -0.0001029600000000, -0.0003035700000000 ]  - [   0.0135453100000000, -0.0074380100000000, -0.0074380100000000 ]  - [  -0.0013794800000000, -0.0007790500000000, -0.0007790500000000 ]  - [  -0.0001939000000000, -0.0003041100000000,  0.0001025000000000 ]  - [   0.0006434700000000,  0.0002739000000000, -0.0002208700000000 ]  - [  -0.0001057400000000,  0.0000458800000000, -0.0000458800000000 ]  - [  -0.0000944800000000,  0.0002412100000000, -0.0002412100000000 ]  - [  -0.0013921100000000, -0.0007786900000000,  0.0007786900000000 ]  - [   0.0137921800000000, -0.0077589200000000,  0.0077589200000000 ]  - [  -0.0001939000000000, -0.0001025000000000,  0.0003041100000000 ]  - [   0.0006434700000000,  0.0002208700000000, -0.0002739000000000 ]  - [  -0.0001939000000000,  0.0001025000000000, -0.0003041100000000 ]  - [   0.0006434700000000, -0.0002208700000000,  0.0002739000000000 ]  - [  -0.0013921100000000,  0.0007786900000000, -0.0007786900000000 ]  - [   0.0137921800000000,  0.0077589200000000, -0.0077589200000000 ]  - [  -0.0001057400000000, -0.0000458800000000,  0.0000458800000000 ]  - [  -0.0000944800000000, -0.0002412100000000,  0.0002412100000000 ]  - [  -0.0001939000000000,  0.0003041100000000, -0.0001025000000000 ]  - [   0.0006434700000000, -0.0002739000000000,  0.0002208700000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0011813900000000,  0.0014230600000000,  0.0014230600000000 ]  - [  -0.0002546400000000, -0.0001302700000000, -0.0001302700000000 ]  - [  -0.0002583200000000, -0.0001272300000000,  0.0001272300000000 ]  - [   0.0011847300000000,  0.0014203100000000, -0.0014203100000000 ]  - [  -0.0002583200000000,  0.0001272300000000, -0.0001272300000000 ]  - [   0.0011847300000000, -0.0014203100000000,  0.0014203100000000 ]  - [   0.0011813900000000, -0.0014230600000000, -0.0014230600000000 ]  - [  -0.0002546400000000,  0.0001302700000000,  0.0001302700000000 ]  - [   0.0225224800000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0217995500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000286700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000245400000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000286700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000245400000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000305400000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000311200000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026479000000000, -0.0000246600000000, -0.0021452500000000 ]  - [   0.0000973900000000, -0.0000022200000000,  0.0000321000000000 ]  - [  -0.0026479000000000,  0.0000246600000000,  0.0021452500000000 ]  - [   0.0000973900000000,  0.0000022200000000, -0.0000321000000000 ]  - [   0.0000229400000000, -0.0000017200000000,  0.0003945000000000 ]  - [   0.0000339000000000, -0.0000005400000000, -0.0000451100000000 ]  - [   0.0000229400000000,  0.0000017200000000, -0.0003945000000000 ]  - [   0.0000339000000000,  0.0000005400000000,  0.0000451100000000 ]  - [  -0.0026479000000000, -0.0021452500000000, -0.0000246600000000 ]  - [   0.0000973900000000,  0.0000321000000000, -0.0000022200000000 ]  - [   0.0000229400000000,  0.0003945000000000, -0.0000017200000000 ]  - [   0.0000339000000000, -0.0000451100000000, -0.0000005400000000 ]  - [  -0.0026479000000000,  0.0021452500000000,  0.0000246600000000 ]  - [   0.0000973900000000, -0.0000321000000000,  0.0000022200000000 ]  - [   0.0000229400000000, -0.0003945000000000,  0.0000017200000000 ]  - [   0.0000339000000000,  0.0000451100000000,  0.0000005400000000 ]  - [  -0.0972263100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0007455000000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000906300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001473500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000906300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001473500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001998000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000246900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000069100000000,  0.0001018500000000,  0.0001018500000000 ]  - [   0.0000292900000000, -0.0000527800000000, -0.0000527800000000 ]  - [  -0.0000061400000000,  0.0001066000000000, -0.0001066000000000 ]  - [   0.0000285900000000, -0.0000514100000000,  0.0000514100000000 ]  - [  -0.0000061400000000, -0.0001066000000000,  0.0001066000000000 ]  - [   0.0000285900000000,  0.0000514100000000, -0.0000514100000000 ]  - [  -0.0000069100000000, -0.0001018500000000, -0.0001018500000000 ]  - [   0.0000292900000000,  0.0000527800000000,  0.0000527800000000 ]  - [   0.0012298600000000, -0.0001075900000000,  0.0006550700000000 ]  - [   0.0012189000000000, -0.0001004700000000, -0.0006475300000000 ]  - [   0.0000224900000000,  0.0000520200000000, -0.0000318200000000 ]  - [   0.0000223600000000,  0.0000518600000000,  0.0000317000000000 ]  - [   0.0012298600000000,  0.0001075900000000, -0.0006550700000000 ]  - [   0.0012189000000000,  0.0001004700000000,  0.0006475300000000 ]  - [   0.0000224900000000, -0.0000520200000000,  0.0000318200000000 ]  - [   0.0000223600000000, -0.0000518600000000, -0.0000317000000000 ]  - [   0.0012298600000000,  0.0006550700000000, -0.0001075900000000 ]  - [   0.0012189000000000, -0.0006475300000000, -0.0001004700000000 ]  - [   0.0012298600000000, -0.0006550700000000,  0.0001075900000000 ]  - [   0.0012189000000000,  0.0006475300000000,  0.0001004700000000 ]  - [   0.0000224900000000, -0.0000318200000000,  0.0000520200000000 ]  - [   0.0000223600000000,  0.0000317000000000,  0.0000518600000000 ]  - [   0.0000224900000000,  0.0000318200000000, -0.0000520200000000 ]  - [   0.0000223600000000, -0.0000317000000000, -0.0000518600000000 ]  - [   0.0122939200000000,  0.0118655800000000,  0.0118655800000000 ]  - [  -0.0001066300000000, -0.0003365200000000, -0.0003365200000000 ]  - [   0.0002395000000000, -0.0001880500000000, -0.0000978300000000 ]  - [  -0.0001792500000000, -0.0000362700000000, -0.0000281400000000 ]  - [   0.0002395000000000, -0.0000978300000000, -0.0001880500000000 ]  - [  -0.0001792500000000, -0.0000281400000000, -0.0000362700000000 ]  - [  -0.0000141600000000,  0.0001422000000000,  0.0001422000000000 ]  - [  -0.0000506300000000, -0.0000018100000000, -0.0000018100000000 ]  - [   0.0122939200000000, -0.0118655800000000, -0.0118655800000000 ]  - [  -0.0001066300000000,  0.0003365200000000,  0.0003365200000000 ]  - [   0.0002395000000000,  0.0001880500000000,  0.0000978300000000 ]  - [  -0.0001792500000000,  0.0000362700000000,  0.0000281400000000 ]  - [   0.0002395000000000,  0.0000978300000000,  0.0001880500000000 ]  - [  -0.0001792500000000,  0.0000281400000000,  0.0000362700000000 ]  - [  -0.0000141600000000, -0.0001422000000000, -0.0001422000000000 ]  - [  -0.0000506300000000,  0.0000018100000000,  0.0000018100000000 ]  - [   0.0121054100000000, -0.0115149500000000,  0.0115149500000000 ]  - [  -0.0001034700000000,  0.0003466300000000, -0.0003466300000000 ]  - [   0.0002379800000000,  0.0001891400000000, -0.0000987600000000 ]  - [  -0.0001794200000000,  0.0000373100000000, -0.0000303400000000 ]  - [   0.0002379800000000,  0.0000987600000000, -0.0001891400000000 ]  - [  -0.0001794200000000,  0.0000303400000000, -0.0000373100000000 ]  - [  -0.0000156300000000, -0.0001427000000000,  0.0001427000000000 ]  - [  -0.0000500100000000,  0.0000016300000000, -0.0000016300000000 ]  - [   0.0121054100000000,  0.0115149500000000, -0.0115149500000000 ]  - [  -0.0001034700000000, -0.0003466300000000,  0.0003466300000000 ]  - [   0.0002379800000000, -0.0001891400000000,  0.0000987600000000 ]  - [  -0.0001794200000000, -0.0000373100000000,  0.0000303400000000 ]  - [   0.0002379800000000, -0.0000987600000000,  0.0001891400000000 ]  - [  -0.0001794200000000, -0.0000303400000000,  0.0000373100000000 ]  - [  -0.0000156300000000,  0.0001427000000000, -0.0001427000000000 ]  - [  -0.0000500100000000, -0.0000016300000000,  0.0000016300000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0138181800000000,  0.0077062900000000,  0.0077062900000000 ]  - [  -0.0013791100000000, -0.0002154100000000, -0.0002154100000000 ]  - [   0.0006404400000000,  0.0007783700000000, -0.0002759000000000 ]  - [  -0.0001911700000000,  0.0001034500000000, -0.0002413400000000 ]  - [   0.0006404400000000, -0.0002759000000000,  0.0007783700000000 ]  - [  -0.0001911700000000, -0.0002413400000000,  0.0001034500000000 ]  - [  -0.0000980400000000,  0.0003063500000000,  0.0003063500000000 ]  - [  -0.0001066200000000, -0.0000475500000000, -0.0000475500000000 ]  - [   0.0138181800000000, -0.0077062900000000, -0.0077062900000000 ]  - [  -0.0013791100000000,  0.0002154100000000,  0.0002154100000000 ]  - [   0.0006404400000000, -0.0007783700000000,  0.0002759000000000 ]  - [  -0.0001911700000000, -0.0001034500000000,  0.0002413400000000 ]  - [   0.0006404400000000,  0.0002759000000000, -0.0007783700000000 ]  - [  -0.0001911700000000,  0.0002413400000000, -0.0001034500000000 ]  - [  -0.0000980400000000, -0.0003063500000000, -0.0003063500000000 ]  - [  -0.0001066200000000,  0.0000475500000000,  0.0000475500000000 ]  - [   0.0135198200000000, -0.0074910300000000,  0.0074910300000000 ]  - [  -0.0013958000000000,  0.0002184200000000, -0.0002184200000000 ]  - [   0.0006330800000000, -0.0007792800000000, -0.0002719100000000 ]  - [  -0.0001968200000000, -0.0001014000000000, -0.0002380200000000 ]  - [   0.0006330800000000,  0.0002719100000000,  0.0007792800000000 ]  - [  -0.0001968200000000,  0.0002380200000000,  0.0001014000000000 ]  - [  -0.0000937400000000, -0.0003028500000000,  0.0003028500000000 ]  - [  -0.0001056800000000,  0.0000441500000000, -0.0000441500000000 ]  - [   0.0135198200000000,  0.0074910300000000, -0.0074910300000000 ]  - [  -0.0013958000000000, -0.0002184200000000,  0.0002184200000000 ]  - [   0.0006330800000000,  0.0007792800000000,  0.0002719100000000 ]  - [  -0.0001968200000000,  0.0001014000000000,  0.0002380200000000 ]  - [   0.0006330800000000, -0.0002719100000000, -0.0007792800000000 ]  - [  -0.0001968200000000, -0.0002380200000000, -0.0001014000000000 ]  - [  -0.0000937400000000,  0.0003028500000000, -0.0003028500000000 ]  - [  -0.0001056800000000, -0.0000441500000000,  0.0000441500000000 ]  - [   0.0120762900000000,  0.0115147800000000,  0.0115147800000000 ]  - [  -0.0001085200000000, -0.0001893200000000, -0.0001893200000000 ]  - [   0.0002380800000000, -0.0003398100000000, -0.0000964500000000 ]  - [  -0.0001816200000000, -0.0000374100000000,  0.0001432100000000 ]  - [   0.0002380800000000, -0.0000964500000000, -0.0003398100000000 ]  - [  -0.0001816200000000,  0.0001432100000000, -0.0000374100000000 ]  - [  -0.0000151700000000, -0.0000289800000000, -0.0000289800000000 ]  - [  -0.0000516000000000, -0.0000010600000000, -0.0000010600000000 ]  - [   0.0120762900000000, -0.0115147800000000, -0.0115147800000000 ]  - [  -0.0001085200000000,  0.0001893200000000,  0.0001893200000000 ]  - [   0.0002380800000000,  0.0003398100000000,  0.0000964500000000 ]  - [  -0.0001816200000000,  0.0000374100000000, -0.0001432100000000 ]  - [   0.0002380800000000,  0.0000964500000000,  0.0003398100000000 ]  - [  -0.0001816200000000, -0.0001432100000000,  0.0000374100000000 ]  - [  -0.0000151700000000,  0.0000289800000000,  0.0000289800000000 ]  - [  -0.0000516000000000,  0.0000010600000000,  0.0000010600000000 ]  - [   0.0123224200000000, -0.0118673900000000,  0.0118673900000000 ]  - [  -0.0001023900000000,  0.0001873600000000, -0.0001873600000000 ]  - [   0.0002389700000000,  0.0003445600000000, -0.0000995900000000 ]  - [  -0.0001792100000000,  0.0000368400000000,  0.0001413800000000 ]  - [   0.0002389700000000,  0.0000995900000000, -0.0003445600000000 ]  - [  -0.0001792100000000, -0.0001413800000000, -0.0000368400000000 ]  - [  -0.0000138700000000,  0.0000302600000000, -0.0000302600000000 ]  - [  -0.0000521900000000,  0.0000018200000000, -0.0000018200000000 ]  - [   0.0123224200000000,  0.0118673900000000, -0.0118673900000000 ]  - [  -0.0001023900000000, -0.0001873600000000,  0.0001873600000000 ]  - [   0.0002389700000000, -0.0003445600000000,  0.0000995900000000 ]  - [  -0.0001792100000000, -0.0000368400000000, -0.0001413800000000 ]  - [   0.0002389700000000, -0.0000995900000000,  0.0003445600000000 ]  - [  -0.0001792100000000,  0.0001413800000000,  0.0000368400000000 ]  - [  -0.0000138700000000, -0.0000302600000000,  0.0000302600000000 ]  - [  -0.0000521900000000, -0.0000018200000000,  0.0000018200000000 ]  - [  -0.1035122800000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0018386000000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006032300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0005069900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006032300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0005069900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003922500000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001651100000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0024294400000000, -0.0006573400000000, -0.0006573400000000 ]  - [   0.0004682100000000,  0.0000211400000000,  0.0000211400000000 ]  - [  -0.0024197400000000, -0.0006521900000000,  0.0006521900000000 ]  - [   0.0004692500000000,  0.0000199800000000, -0.0000199800000000 ]  - [  -0.0024197400000000,  0.0006521900000000, -0.0006521900000000 ]  - [   0.0004692500000000, -0.0000199800000000,  0.0000199800000000 ]  - [  -0.0024294400000000,  0.0006573400000000,  0.0006573400000000 ]  - [   0.0004682100000000, -0.0000211400000000, -0.0000211400000000 ]  - [   0.0010318200000000,  0.0006593300000000,  0.0014929100000000 ]  - [   0.0010523400000000,  0.0006502000000000, -0.0015280100000000 ]  - [   0.0001430200000000, -0.0000204500000000,  0.0002046000000000 ]  - [   0.0001432600000000, -0.0000206000000000, -0.0002053500000000 ]  - [   0.0010318200000000, -0.0006593300000000, -0.0014929100000000 ]  - [   0.0010523400000000, -0.0006502000000000,  0.0015280100000000 ]  - [   0.0001430200000000,  0.0000204500000000, -0.0002046000000000 ]  - [   0.0001432600000000,  0.0000206000000000,  0.0002053500000000 ]  - [   0.0010318200000000,  0.0014929100000000,  0.0006593300000000 ]  - [   0.0010523400000000, -0.0015280100000000,  0.0006502000000000 ]  - [   0.0010318200000000, -0.0014929100000000, -0.0006593300000000 ]  - [   0.0010523400000000,  0.0015280100000000, -0.0006502000000000 ]  - [   0.0001430200000000,  0.0002046000000000, -0.0000204500000000 ]  - [   0.0001432600000000, -0.0002053500000000, -0.0000206000000000 ]  - [   0.0001430200000000, -0.0002046000000000,  0.0000204500000000 ]  - [   0.0001432600000000,  0.0002053500000000,  0.0000206000000000 ]