# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30ad0053-fa92-4ded-8b73-b35ba5326378/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 Cs2HfI6 / Fm-3m (225) / materials id 29398](https://mdr.nims.go.jp/datasets/89ee5519-dd81-4a30-8612-49bea2548d5a)

## 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,     5.753930635000000,     5.753930635000000 ] # a  - [     5.753930635000000,     0.000000000000000,     5.753930635000000 ] # b  - [     5.753930635000000,     5.753930635000000,     0.000000000000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.754470500000000,  0.245529500000000,  0.754470500000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.754470500000000,  0.754470500000000,  0.245529500000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.245529500000000,  0.245529500000000,  0.754470500000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.245529500000000,  0.754470500000000,  0.245529500000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.754470500000000,  0.245529500000000,  0.245529500000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.245529500000000,  0.754470500000000,  0.754470500000000 ]    mass: 126.904470  - symbol: Cs # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Hf # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [    -0.086897119850316,     0.086897119850316,     0.086897119850316 ] # a*  - [     0.086897119850316,    -0.086897119850316,     0.086897119850316 ] # b*  - [     0.086897119850316,     0.086897119850316,    -0.086897119850316 ] # c*unit_cell:  lattice:  - [    11.507861269999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.507861269999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.507861269999999 ] # c  points:  - symbol: I  # 1    coordinates: [  0.500000000000000,  0.254470500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.254470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.745529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.745529500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.245529500000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.754470500000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.500000000000000,  0.754470500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.754470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.245529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.245529500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 11    coordinates: [  0.245529500000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 12    coordinates: [  0.754470500000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.254470500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.754470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.245529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 16    coordinates: [  0.000000000000000,  0.745529500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 17    coordinates: [  0.745529500000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 18    coordinates: [  0.254470500000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.754470500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.254470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.745529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.245529500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 23    coordinates: [  0.745529500000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 24    coordinates: [  0.254470500000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Hf # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33supercell:  lattice:  - [    11.507861269999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.507861269999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.507861269999999 ] # c  points:  - symbol: I  # 1    coordinates: [  0.500000000000000,  0.254470500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.254470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.745529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.745529500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.245529500000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.754470500000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.500000000000000,  0.754470500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.754470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.245529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.245529500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 11    coordinates: [  0.245529500000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 12    coordinates: [  0.754470500000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.254470500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.754470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.245529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 16    coordinates: [  0.000000000000000,  0.745529500000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 17    coordinates: [  0.745529500000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 18    coordinates: [  0.254470500000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.754470500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.254470500000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.745529500000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.245529500000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 23    coordinates: [  0.745529500000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 24    coordinates: [  0.254470500000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Hf # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0133193400000000,  0.0000467700000000,  0.0000000000000000 ]  - [  -0.0001509100000000,  0.0000016900000000, -0.0000011400000000 ]  - [  -0.0001509100000000,  0.0000016900000000,  0.0000011400000000 ]  - [   0.0010026800000000, -0.0000193200000000,  0.0000000000000000 ]  - [   0.0014201100000000,  0.0010900300000000,  0.0000000000000000 ]  - [   0.0014389600000000, -0.0011173900000000,  0.0000000000000000 ]  - [  -0.0000353000000000, -0.0000027400000000,  0.0000000000000000 ]  - [  -0.0011720900000000, -0.0000127000000000,  0.0000132300000000 ]  - [  -0.0011720900000000, -0.0000127000000000, -0.0000132300000000 ]  - [  -0.0001134500000000,  0.0000005800000000,  0.0000000000000000 ]  - [   0.0000734000000000, -0.0000239300000000,  0.0000000000000000 ]  - [   0.0000717600000000,  0.0000247400000000,  0.0000000000000000 ]  - [   0.0002125400000000,  0.0000016700000000,  0.0000000000000000 ]  - [   0.0000520600000000,  0.0000002700000000, -0.0000001400000000 ]  - [   0.0000520600000000,  0.0000002700000000,  0.0000001400000000 ]  - [   0.0000414700000000,  0.0000003900000000,  0.0000000000000000 ]  - [  -0.0001071600000000, -0.0000244200000000,  0.0000000000000000 ]  - [  -0.0001060100000000,  0.0000242300000000,  0.0000000000000000 ]  - [   0.0005261000000000, -0.0000011100000000,  0.0000000000000000 ]  - [   0.0000520700000000,  0.0000002900000000,  0.0000002600000000 ]  - [   0.0000520700000000,  0.0000002900000000, -0.0000002600000000 ]  - [   0.0001315000000000,  0.0000011800000000,  0.0000000000000000 ]  - [   0.0033234600000000,  0.0052955800000000,  0.0000000000000000 ]  - [   0.0032851100000000, -0.0052238000000000,  0.0000000000000000 ]  - [   0.0006132800000000, -0.0002060400000000, -0.0004173300000000 ]  - [   0.0000302700000000, -0.0001264700000000,  0.0002053100000000 ]  - [   0.0000255600000000,  0.0001292500000000, -0.0002067200000000 ]  - [   0.0006416400000000,  0.0002031000000000,  0.0004497000000000 ]  - [   0.0006416400000000,  0.0002031000000000, -0.0004497000000000 ]  - [   0.0000255600000000,  0.0001292500000000,  0.0002067200000000 ]  - [   0.0000302700000000, -0.0001264700000000, -0.0002053100000000 ]  - [   0.0006132800000000, -0.0002060400000000,  0.0004173300000000 ]  - [  -0.0012027000000000, -0.0000002900000000,  0.0000000000000000 ]  - [  -0.0001395200000000, -0.0000023000000000,  0.0000000000000000 ]  - [   0.0002813300000000,  0.0000022100000000,  0.0000000000000000 ]  - [   0.0030313000000000, -0.0000508900000000,  0.0000000000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0671581000000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0014220800000000, -0.0018476200000000 ]  - [   0.0000000000000000,  0.0014220800000000,  0.0018476200000000 ]  - [   0.0000000000000000,  0.0063573900000000,  0.0000000000000000 ]  - [   0.0018476200000000,  0.0014220800000000,  0.0000000000000000 ]  - [  -0.0018476200000000,  0.0014220800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0012808800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0033200700000000, -0.0053403300000000 ]  - [   0.0000000000000000,  0.0033200700000000,  0.0053403300000000 ]  - [   0.0000000000000000, -0.0003729900000000,  0.0000000000000000 ]  - [  -0.0001016900000000, -0.0001064900000000,  0.0000000000000000 ]  - [   0.0001016900000000, -0.0001064900000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0004272300000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000740200000000,  0.0001000300000000 ]  - [   0.0000000000000000,  0.0000740200000000, -0.0001000300000000 ]  - [   0.0000000000000000,  0.0000908800000000,  0.0000000000000000 ]  - [  -0.0001000300000000,  0.0000740200000000,  0.0000000000000000 ]  - [   0.0001000300000000,  0.0000740200000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0012808800000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001064900000000,  0.0001016900000000 ]  - [   0.0000000000000000, -0.0001064900000000, -0.0001016900000000 ]  - [   0.0000000000000000, -0.0003729900000000,  0.0000000000000000 ]  - [   0.0053403300000000,  0.0033200700000000,  0.0000000000000000 ]  - [  -0.0053403300000000,  0.0033200700000000,  0.0000000000000000 ]  - [  -0.0007702200000000,  0.0006372100000000,  0.0007702200000000 ]  - [  -0.0002963000000000, -0.0005826200000000,  0.0002963000000000 ]  - [   0.0002963000000000, -0.0005826200000000,  0.0002963000000000 ]  - [   0.0007702200000000,  0.0006372100000000,  0.0007702200000000 ]  - [   0.0007702200000000,  0.0006372100000000, -0.0007702200000000 ]  - [   0.0002963000000000, -0.0005826200000000, -0.0002963000000000 ]  - [  -0.0002963000000000, -0.0005826200000000, -0.0002963000000000 ]  - [  -0.0007702200000000,  0.0006372100000000, -0.0007702200000000 ]  - [   0.0000000000000000, -0.0004453600000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0004018800000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0004453600000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0407529900000000,  0.0000000000000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000,  0.0649110800000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0014375600000000,  0.0018740000000000 ]  - [   0.0000000000000000, -0.0014375600000000, -0.0018740000000000 ]  - [   0.0000000000000000, -0.0063026100000000,  0.0000000000000000 ]  - [  -0.0018740000000000, -0.0014375600000000,  0.0000000000000000 ]  - [   0.0018740000000000, -0.0014375600000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0012845900000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0032879900000000,  0.0052750200000000 ]  - [   0.0000000000000000, -0.0032879900000000, -0.0052750200000000 ]  - [   0.0000000000000000,  0.0003815700000000,  0.0000000000000000 ]  - [   0.0001027800000000,  0.0001058300000000,  0.0000000000000000 ]  - [  -0.0001027800000000,  0.0001058300000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0004240900000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000713500000000, -0.0001043200000000 ]  - [   0.0000000000000000, -0.0000713500000000,  0.0001043200000000 ]  - [   0.0000000000000000, -0.0000907900000000,  0.0000000000000000 ]  - [   0.0001043200000000, -0.0000713500000000,  0.0000000000000000 ]  - [  -0.0001043200000000, -0.0000713500000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0012845900000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0001058300000000, -0.0001027800000000 ]  - [   0.0000000000000000,  0.0001058300000000,  0.0001027800000000 ]  - [   0.0000000000000000,  0.0003815700000000,  0.0000000000000000 ]  - [  -0.0052750200000000, -0.0032879900000000,  0.0000000000000000 ]  - [   0.0052750200000000, -0.0032879900000000,  0.0000000000000000 ]  - [   0.0007611600000000, -0.0006406600000000, -0.0007611600000000 ]  - [   0.0002965900000000,  0.0005838000000000, -0.0002965900000000 ]  - [  -0.0002965900000000,  0.0005838000000000, -0.0002965900000000 ]  - [  -0.0007611600000000, -0.0006406600000000, -0.0007611600000000 ]  - [  -0.0007611600000000, -0.0006406600000000,  0.0007611600000000 ]  - [  -0.0002965900000000,  0.0005838000000000,  0.0002965900000000 ]  - [   0.0002965900000000,  0.0005838000000000,  0.0002965900000000 ]  - [   0.0007611600000000, -0.0006406600000000,  0.0007611600000000 ]  - [   0.0000000000000000,  0.0004386600000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0003958800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0004386600000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0386254400000000,  0.0000000000000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0006032500000000, -0.0007666500000000, -0.0004469700000000 ]  - [   0.0006032500000000, -0.0004469700000000, -0.0007666500000000 ]  - [  -0.0000103200000000,  0.0002052600000000, -0.0002953900000000 ]  - [  -0.0000103200000000, -0.0002953900000000,  0.0002052600000000 ]  - [   0.0005977800000000, -0.0002030900000000, -0.0002030900000000 ]  - [  -0.0006222700000000, -0.0001275300000000, -0.0001275300000000 ]  - [  -0.0000103200000000,  0.0002953900000000, -0.0002052600000000 ]  - [  -0.0000103200000000, -0.0002052600000000,  0.0002953900000000 ]  - [   0.0006032500000000,  0.0004469700000000,  0.0007666500000000 ]  - [   0.0006032500000000,  0.0007666500000000,  0.0004469700000000 ]  - [   0.0005977800000000,  0.0002030900000000,  0.0002030900000000 ]  - [  -0.0006222700000000,  0.0001275300000000,  0.0001275300000000 ]  - [   0.0005747900000000,  0.0007641300000000, -0.0004175800000000 ]  - [  -0.0000111600000000, -0.0002044100000000, -0.0002975100000000 ]  - [   0.0005747900000000,  0.0004175800000000, -0.0007641300000000 ]  - [  -0.0000111600000000,  0.0002975100000000,  0.0002044100000000 ]  - [  -0.0006197500000000,  0.0001282400000000, -0.0001282400000000 ]  - [   0.0006015300000000,  0.0002060000000000, -0.0002060000000000 ]  - [  -0.0000111600000000, -0.0002975100000000, -0.0002044100000000 ]  - [   0.0005747900000000, -0.0004175800000000,  0.0007641300000000 ]  - [  -0.0000111600000000,  0.0002044100000000,  0.0002975100000000 ]  - [   0.0005747900000000, -0.0007641300000000,  0.0004175800000000 ]  - [  -0.0006197500000000, -0.0001282400000000,  0.0001282400000000 ]  - [   0.0006015300000000, -0.0002060000000000,  0.0002060000000000 ]  - [  -0.0056581100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002684800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003566900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012474500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006395300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006458600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006395300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006458600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000046800000000,  0.0016724300000000,  0.0016724300000000 ]  - [  -0.0000046800000000, -0.0016724300000000, -0.0016724300000000 ]  - [  -0.0000099400000000, -0.0016778000000000,  0.0016778000000000 ]  - [  -0.0000099400000000,  0.0016778000000000, -0.0016778000000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0012015100000000, -0.0000128800000000,  0.0000000000000000 ]  - [  -0.0012015100000000,  0.0000000000000000, -0.0000128800000000 ]  - [  -0.0012015100000000,  0.0000000000000000,  0.0000128800000000 ]  - [  -0.0012015100000000,  0.0000128800000000,  0.0000000000000000 ]  - [   0.0407688000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0386090700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001400000000000,  0.0000002000000000,  0.0000000000000000 ]  - [  -0.0001400000000000,  0.0000000000000000,  0.0000002000000000 ]  - [  -0.0001400000000000,  0.0000000000000000, -0.0000002000000000 ]  - [  -0.0001400000000000, -0.0000002000000000,  0.0000000000000000 ]  - [   0.0004001400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003978200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002805700000000,  0.0000000100000000,  0.0000000000000000 ]  - [   0.0030326300000000,  0.0000000000000000,  0.0001532900000000 ]  - [   0.0030326300000000,  0.0000000000000000, -0.0001532900000000 ]  - [   0.0002805700000000, -0.0000000100000000,  0.0000000000000000 ]  - [  -0.0004452800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004375400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030326300000000,  0.0001532900000000,  0.0000000000000000 ]  - [   0.0002805700000000,  0.0000000000000000,  0.0000000100000000 ]  - [   0.0002805700000000,  0.0000000000000000, -0.0000000100000000 ]  - [   0.0030326300000000, -0.0001532900000000,  0.0000000000000000 ]  - [  -0.0004452800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004375400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000276700000000,  0.0016808800000000,  0.0016808800000000 ]  - [   0.0000354700000000,  0.0016702500000000,  0.0016702500000000 ]  - [   0.0000276700000000, -0.0016808800000000, -0.0016808800000000 ]  - [   0.0000354700000000, -0.0016702500000000, -0.0016702500000000 ]  - [   0.0000354700000000, -0.0016702500000000,  0.0016702500000000 ]  - [   0.0000276700000000, -0.0016808800000000,  0.0016808800000000 ]  - [   0.0000354700000000,  0.0016702500000000, -0.0016702500000000 ]  - [   0.0000276700000000,  0.0016808800000000, -0.0016808800000000 ]  - [  -0.0862124800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011010900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003820200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003820200000000,  0.0000000000000000,  0.0000000000000000 ]