# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7534088f-9f7d-4a85-9600-3e77b996ceab/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 Cs2PbCl6 / Fm-3m (225) / materials id 23425](https://mdr.nims.go.jp/datasets/26a7c132-e9ef-4d56-89ba-82885d87e88e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.203776265000000,     5.203776265000000 ] # a  - [     5.203776265000000,     0.000000000000000,     5.203776265000000 ] # b  - [     5.203776265000000,     5.203776265000000,     0.000000000000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.244094290000000,  0.244094290000000,  0.755905710000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.244094290000000,  0.755905710000000,  0.755905710000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.755905710000000,  0.244094290000000,  0.244094290000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.755905710000000,  0.755905710000000,  0.244094290000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.755905710000000,  0.244094290000000,  0.755905710000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.244094290000000,  0.755905710000000,  0.244094290000000 ]    mass: 35.453000  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [    -0.096084069440676,     0.096084069440676,     0.096084069440676 ] # a*  - [     0.096084069440676,    -0.096084069440676,     0.096084069440676 ] # b*  - [     0.096084069440676,     0.096084069440676,    -0.096084069440676 ] # c*unit_cell:  lattice:  - [    10.407552530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.407552530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.407552530000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.744094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.755905710000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.244094290000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.255905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.255905710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.744094290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.244094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.755905710000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.244094290000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.755905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.755905710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.244094290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.244094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.255905710000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.744094290000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.755905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.255905710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.744094290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.744094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.255905710000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.744094290000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.255905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.755905710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.244094290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Pb # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33supercell:  lattice:  - [    10.407552530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.407552530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.407552530000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.744094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.755905710000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.244094290000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.255905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.255905710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.744094290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.244094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.755905710000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.244094290000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.755905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.755905710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.244094290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.244094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.255905710000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.744094290000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.755905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.255905710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.744094290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.744094290000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.255905710000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.744094290000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.255905710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.755905710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.244094290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Pb # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0139182900000000,  0.0000000000000000, -0.0000346900000000 ]  - [   0.0006166600000000,  0.0000000000000000,  0.0006367500000000 ]  - [   0.0006411800000000,  0.0000000000000000, -0.0006269900000000 ]  - [  -0.0004894400000000,  0.0000000000000000, -0.0000097700000000 ]  - [  -0.0002138400000000, -0.0000110000000000, -0.0000008600000000 ]  - [  -0.0002138400000000,  0.0000110000000000, -0.0000008600000000 ]  - [  -0.0001062000000000,  0.0000000000000000,  0.0000175300000000 ]  - [   0.0001187300000000,  0.0000000000000000, -0.0001135200000000 ]  - [   0.0001486000000000,  0.0000000000000000,  0.0001113300000000 ]  - [  -0.0003015800000000,  0.0000000000000000, -0.0000148800000000 ]  - [  -0.0013035900000000, -0.0000047600000000,  0.0000121600000000 ]  - [  -0.0013035900000000,  0.0000047600000000,  0.0000121600000000 ]  - [   0.0002472800000000,  0.0000000000000000,  0.0000128900000000 ]  - [   0.0028480700000000,  0.0000000000000000,  0.0046702500000000 ]  - [   0.0029095300000000,  0.0000000000000000, -0.0047309700000000 ]  - [   0.0004591900000000,  0.0000000000000000, -0.0000127500000000 ]  - [   0.0002019500000000, -0.0000144100000000, -0.0000008900000000 ]  - [   0.0002019500000000,  0.0000144100000000, -0.0000008900000000 ]  - [   0.0005158200000000,  0.0000000000000000,  0.0000108400000000 ]  - [  -0.0001969200000000,  0.0000000000000000, -0.0001117000000000 ]  - [  -0.0001684000000000,  0.0000000000000000,  0.0001130300000000 ]  - [   0.0000864800000000,  0.0000000000000000, -0.0000129200000000 ]  - [   0.0002019900000000, -0.0000120900000000,  0.0000007400000000 ]  - [   0.0002019900000000,  0.0000120900000000,  0.0000007400000000 ]  - [   0.0008274400000000, -0.0004174200000000, -0.0002829400000000 ]  - [   0.0000253500000000,  0.0002322700000000, -0.0001853300000000 ]  - [   0.0000269500000000, -0.0002321400000000,  0.0001824200000000 ]  - [   0.0007898300000000,  0.0003742100000000,  0.0002860100000000 ]  - [   0.0000253500000000, -0.0002322700000000, -0.0001853300000000 ]  - [   0.0008274400000000,  0.0004174200000000, -0.0002829400000000 ]  - [   0.0007898300000000, -0.0003742100000000,  0.0002860100000000 ]  - [   0.0000269500000000,  0.0002321400000000,  0.0001824200000000 ]  - [  -0.0007855700000000,  0.0000000000000000, -0.0000025200000000 ]  - [  -0.0004401800000000,  0.0000000000000000,  0.0000033400000000 ]  - [   0.0061123500000000,  0.0000000000000000,  0.0000738600000000 ]  - [   0.0005905300000000,  0.0000000000000000, -0.0000017400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0704312700000000 ]  - [   0.0019192700000000,  0.0000000000000000,  0.0006270100000000 ]  - [  -0.0019192700000000,  0.0000000000000000,  0.0006270100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018233500000000 ]  - [   0.0000000000000000,  0.0019192700000000,  0.0006270100000000 ]  - [   0.0000000000000000, -0.0019192700000000,  0.0006270100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018212600000000 ]  - [  -0.0003745800000000,  0.0000000000000000, -0.0001815100000000 ]  - [   0.0003745800000000,  0.0000000000000000, -0.0001815100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007259200000000 ]  - [   0.0000000000000000,  0.0038280600000000,  0.0028647300000000 ]  - [   0.0000000000000000, -0.0038280600000000,  0.0028647300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018212600000000 ]  - [   0.0038280600000000,  0.0000000000000000,  0.0028647300000000 ]  - [  -0.0038280600000000,  0.0000000000000000,  0.0028647300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007259200000000 ]  - [   0.0000000000000000, -0.0003745800000000, -0.0001815100000000 ]  - [   0.0000000000000000,  0.0003745800000000, -0.0001815100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007275700000000 ]  - [  -0.0003783100000000,  0.0000000000000000,  0.0001319000000000 ]  - [   0.0003783100000000,  0.0000000000000000,  0.0001319000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003971800000000 ]  - [   0.0000000000000000, -0.0003783100000000,  0.0001319000000000 ]  - [   0.0000000000000000,  0.0003783100000000,  0.0001319000000000 ]  - [  -0.0009417400000000,  0.0009417400000000,  0.0011186200000000 ]  - [  -0.0002154900000000,  0.0002154900000000, -0.0009591100000000 ]  - [   0.0002154900000000,  0.0002154900000000, -0.0009591100000000 ]  - [   0.0009417400000000,  0.0009417400000000,  0.0011186200000000 ]  - [  -0.0002154900000000, -0.0002154900000000, -0.0009591100000000 ]  - [  -0.0009417400000000, -0.0009417400000000,  0.0011186200000000 ]  - [   0.0009417400000000, -0.0009417400000000,  0.0011186200000000 ]  - [   0.0002154900000000, -0.0002154900000000, -0.0009591100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003381700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004956800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0525217500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003381700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0733215300000000 ]  - [  -0.0019381700000000,  0.0000000000000000, -0.0006297900000000 ]  - [   0.0019381700000000,  0.0000000000000000, -0.0006297900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017963300000000 ]  - [   0.0000000000000000, -0.0019381700000000, -0.0006297900000000 ]  - [   0.0000000000000000,  0.0019381700000000, -0.0006297900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017825300000000 ]  - [   0.0003449800000000,  0.0000000000000000,  0.0001832600000000 ]  - [  -0.0003449800000000,  0.0000000000000000,  0.0001832600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006905700000000 ]  - [   0.0000000000000000, -0.0039474600000000, -0.0028939700000000 ]  - [   0.0000000000000000,  0.0039474600000000, -0.0028939700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017825300000000 ]  - [  -0.0039474600000000,  0.0000000000000000, -0.0028939700000000 ]  - [   0.0039474600000000,  0.0000000000000000, -0.0028939700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006905700000000 ]  - [   0.0000000000000000,  0.0003449800000000,  0.0001832600000000 ]  - [   0.0000000000000000, -0.0003449800000000,  0.0001832600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007615700000000 ]  - [   0.0003399500000000,  0.0000000000000000, -0.0001350200000000 ]  - [  -0.0003399500000000,  0.0000000000000000, -0.0001350200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004274400000000 ]  - [   0.0000000000000000,  0.0003399500000000, -0.0001350200000000 ]  - [   0.0000000000000000, -0.0003399500000000, -0.0001350200000000 ]  - [   0.0009489500000000, -0.0009489500000000, -0.0011149900000000 ]  - [   0.0002147700000000, -0.0002147700000000,  0.0009617600000000 ]  - [  -0.0002147700000000, -0.0002147700000000,  0.0009617600000000 ]  - [  -0.0009489500000000, -0.0009489500000000, -0.0011149900000000 ]  - [   0.0002147700000000,  0.0002147700000000,  0.0009617600000000 ]  - [   0.0009489500000000,  0.0009489500000000, -0.0011149900000000 ]  - [  -0.0009489500000000,  0.0009489500000000, -0.0011149900000000 ]  - [  -0.0002147700000000,  0.0002147700000000,  0.0009617600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003522700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005013800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0553635900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003522700000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0007435800000000, -0.0003752700000000, -0.0009253700000000 ]  - [   0.0010575400000000, -0.0002854500000000, -0.0002854500000000 ]  - [  -0.0009844500000000, -0.0001844100000000, -0.0001844100000000 ]  - [  -0.0000177900000000,  0.0002313600000000, -0.0002333700000000 ]  - [  -0.0000177900000000, -0.0002333700000000,  0.0002313600000000 ]  - [   0.0007435800000000, -0.0009253700000000, -0.0003752700000000 ]  - [  -0.0000177900000000, -0.0002313600000000,  0.0002333700000000 ]  - [   0.0010575400000000,  0.0002854500000000,  0.0002854500000000 ]  - [  -0.0009844500000000,  0.0001844100000000,  0.0001844100000000 ]  - [   0.0007435800000000,  0.0003752700000000,  0.0009253700000000 ]  - [   0.0007435800000000,  0.0009253700000000,  0.0003752700000000 ]  - [  -0.0000177900000000,  0.0002333700000000, -0.0002313600000000 ]  - [  -0.0000162500000000, -0.0002323100000000, -0.0001990800000000 ]  - [  -0.0010189300000000,  0.0001831700000000, -0.0001831700000000 ]  - [   0.0010837400000000,  0.0002834500000000, -0.0002834500000000 ]  - [   0.0007863800000000,  0.0004172000000000, -0.0009621000000000 ]  - [  -0.0000162500000000,  0.0001990800000000,  0.0002323100000000 ]  - [   0.0007863800000000,  0.0009621000000000, -0.0004172000000000 ]  - [   0.0007863800000000, -0.0004172000000000,  0.0009621000000000 ]  - [  -0.0010189300000000, -0.0001831700000000,  0.0001831700000000 ]  - [   0.0010837400000000, -0.0002834500000000,  0.0002834500000000 ]  - [  -0.0000162500000000,  0.0002323100000000,  0.0001990800000000 ]  - [   0.0007863800000000, -0.0009621000000000,  0.0004172000000000 ]  - [  -0.0000162500000000, -0.0001990800000000, -0.0002323100000000 ]  - [  -0.0094245700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002970000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003819800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0023325600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007968300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009139900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007968300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009139900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002819700000000,  0.0024104800000000,  0.0024104800000000 ]  - [   0.0002819700000000, -0.0024104800000000, -0.0024104800000000 ]  - [   0.0002939200000000, -0.0024006000000000,  0.0024006000000000 ]  - [   0.0002939200000000,  0.0024006000000000, -0.0024006000000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0007808800000000,  0.0000000000000000, -0.0000138100000000 ]  - [   0.0525497100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0553305600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007808800000000,  0.0000000000000000,  0.0000138100000000 ]  - [  -0.0007808800000000,  0.0000138100000000,  0.0000000000000000 ]  - [  -0.0007808800000000, -0.0000138100000000,  0.0000000000000000 ]  - [  -0.0004352500000000,  0.0000000000000000, -0.0000266700000000 ]  - [   0.0005229800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004789000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004352500000000,  0.0000000000000000,  0.0000266700000000 ]  - [  -0.0004352500000000,  0.0000266700000000,  0.0000000000000000 ]  - [  -0.0004352500000000, -0.0000266700000000,  0.0000000000000000 ]  - [   0.0061104300000000,  0.0000000000000000, -0.0001503200000000 ]  - [  -0.0003096600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003736000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0061104300000000,  0.0000000000000000,  0.0001503200000000 ]  - [   0.0005911400000000,  0.0000299600000000,  0.0000000000000000 ]  - [   0.0005911400000000, -0.0000299600000000,  0.0000000000000000 ]  - [   0.0005911400000000,  0.0000000000000000, -0.0000299600000000 ]  - [  -0.0003096600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003736000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005911400000000,  0.0000000000000000,  0.0000299600000000 ]  - [   0.0061104300000000,  0.0001503200000000,  0.0000000000000000 ]  - [   0.0061104300000000, -0.0001503200000000,  0.0000000000000000 ]  - [   0.0003400300000000,  0.0024005700000000,  0.0024005700000000 ]  - [   0.0003276800000000,  0.0024140800000000,  0.0024140800000000 ]  - [   0.0003400300000000, -0.0024005700000000, -0.0024005700000000 ]  - [   0.0003276800000000, -0.0024140800000000, -0.0024140800000000 ]  - [   0.0003276800000000, -0.0024140800000000,  0.0024140800000000 ]  - [   0.0003400300000000, -0.0024005700000000,  0.0024005700000000 ]  - [   0.0003276800000000,  0.0024140800000000, -0.0024140800000000 ]  - [   0.0003400300000000,  0.0024005700000000, -0.0024005700000000 ]  - [  -0.1309833100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018369600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003460200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003460200000000,  0.0000000000000000,  0.0000000000000000 ]