# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a8c921f-300a-486e-aefa-90d3989e1f72/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 K2NaAlH6 / Fm-3m (225) / materials id 24412](https://mdr.nims.go.jp/datasets/f6d0242c-0535-4e16-b02c-173728e7b2d9)

## 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,     3.989602705000000,     3.989602705000000 ] # a  - [     3.989602705000000,     0.000000000000000,     3.989602705000000 ] # b  - [     3.989602705000000,     3.989602705000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.778429340000000,  0.778429340000000,  0.221570660000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.778429340000000,  0.221570660000000,  0.778429340000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.221570660000000,  0.221570660000000,  0.778429340000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.221570660000000,  0.778429340000000,  0.221570660000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.778429340000000,  0.221570660000000,  0.221570660000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.221570660000000,  0.778429340000000,  0.778429340000000 ]    mass: 1.007940  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.125325762230252,     0.125325762230252,     0.125325762230252 ] # a*  - [     0.125325762230252,    -0.125325762230252,     0.125325762230252 ] # b*  - [     0.125325762230252,     0.125325762230252,    -0.125325762230252 ] # c*unit_cell:  lattice:  - [     7.979205410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.979205410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.979205410000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.778429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.778429340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.221570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.721570660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.721570660000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.778429340000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.278429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.278429340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.721570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.221570660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.721570660000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.778429340000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.278429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.778429340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.721570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.721570660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.221570660000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.278429340000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.778429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.278429340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.221570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.221570660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.221570660000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.278429340000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34supercell:  lattice:  - [     7.979205410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.979205410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.979205410000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.778429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.778429340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.221570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.721570660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.721570660000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.778429340000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.278429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.278429340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.721570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.221570660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.721570660000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.778429340000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.278429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.778429340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.721570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.721570660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.221570660000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.278429340000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.778429340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.278429340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.221570660000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.221570660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.221570660000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.278429340000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0189700500000000,  0.0000000000000000, -0.0000763300000000 ]  - [  -0.0003376500000000, -0.0001331300000000,  0.0000000200000000 ]  - [   0.0001343700000000,  0.0000000000000000,  0.0001329200000000 ]  - [   0.0004573300000000,  0.0001351100000000, -0.0000002200000000 ]  - [  -0.0000665200000000,  0.0000000000000000, -0.0000594800000000 ]  - [   0.0009462700000000,  0.0000000000000000, -0.0007535000000000 ]  - [  -0.0002096800000000,  0.0000000000000000, -0.0001372700000000 ]  - [  -0.0007215000000000, -0.0001109900000000, -0.0000191700000000 ]  - [   0.0007386200000000,  0.0000000000000000,  0.0001349600000000 ]  - [   0.0004573200000000,  0.0001334300000000,  0.0000005900000000 ]  - [   0.0031958200000000,  0.0000000000000000,  0.0054949500000000 ]  - [   0.0000483800000000,  0.0000000000000000,  0.0000597000000000 ]  - [   0.0008635300000000,  0.0000000000000000, -0.0001348200000000 ]  - [   0.0004573200000000, -0.0001334300000000,  0.0000005900000000 ]  - [  -0.0003022300000000,  0.0000000000000000,  0.0001356800000000 ]  - [  -0.0007215000000000,  0.0001109900000000, -0.0000191700000000 ]  - [   0.0003224300000000,  0.0000000000000000, -0.0000580500000000 ]  - [   0.0029200800000000,  0.0000000000000000, -0.0054580000000000 ]  - [   0.0006816700000000,  0.0000000000000000, -0.0001312200000000 ]  - [   0.0004573300000000, -0.0001351100000000, -0.0000002200000000 ]  - [  -0.0021607100000000,  0.0000000000000000,  0.0001305100000000 ]  - [  -0.0003376500000000,  0.0001331300000000,  0.0000000200000000 ]  - [   0.0012095300000000,  0.0000000000000000,  0.0007495200000000 ]  - [  -0.0003320000000000,  0.0000000000000000,  0.0000582400000000 ]  - [   0.0009063500000000,  0.0000000000000000,  0.0000265500000000 ]  - [   0.0002836400000000,  0.0000000000000000, -0.0000014300000000 ]  - [  -0.0017390500000000,  0.0000000000000000,  0.0000006100000000 ]  - [  -0.0002570700000000,  0.0000000000000000,  0.0000012900000000 ]  - [   0.0116818200000000,  0.0000000000000000, -0.0000681300000000 ]  - [   0.0004307100000000,  0.0000000000000000,  0.0000018200000000 ]  - [  -0.0019119900000000,  0.0000000000000000, -0.0000013100000000 ]  - [  -0.0003613100000000,  0.0000000000000000, -0.0000027500000000 ]  - [   0.0004298800000000,  0.0004930200000000, -0.0004714000000000 ]  - [   0.0001039700000000,  0.0003312200000000,  0.0001117300000000 ]  - [   0.0001039700000000, -0.0003312200000000,  0.0001117300000000 ]  - [   0.0004298800000000, -0.0004930200000000, -0.0004714000000000 ]  - [   0.0001099500000000, -0.0003329900000000, -0.0001061300000000 ]  - [   0.0004744100000000, -0.0004501100000000,  0.0004623600000000 ]  - [   0.0004744100000000,  0.0004501100000000,  0.0004623600000000 ]  - [   0.0001099500000000,  0.0003329900000000, -0.0001061300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0683132500000000 ]  - [   0.0000000000000000, -0.0020823500000000,  0.0010779200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006687600000000 ]  - [   0.0000000000000000, -0.0003072100000000,  0.0001864900000000 ]  - [  -0.0003072100000000,  0.0000000000000000,  0.0001864900000000 ]  - [  -0.0020823500000000,  0.0000000000000000,  0.0010779200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013690400000000 ]  - [   0.0000000000000000, -0.0051218300000000,  0.0030568500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007292400000000 ]  - [   0.0000000000000000, -0.0003088200000000, -0.0001992800000000 ]  - [   0.0051218300000000,  0.0000000000000000,  0.0030568500000000 ]  - [   0.0003088200000000,  0.0000000000000000, -0.0001992800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013690400000000 ]  - [   0.0000000000000000,  0.0003088200000000, -0.0001992800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007292400000000 ]  - [   0.0000000000000000,  0.0051218300000000,  0.0030568500000000 ]  - [  -0.0003088200000000,  0.0000000000000000, -0.0001992800000000 ]  - [  -0.0051218300000000,  0.0000000000000000,  0.0030568500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010552900000000 ]  - [   0.0000000000000000,  0.0003072100000000,  0.0001864900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0024856500000000 ]  - [   0.0000000000000000,  0.0020823500000000,  0.0010779200000000 ]  - [   0.0020823500000000,  0.0000000000000000,  0.0010779200000000 ]  - [   0.0003072100000000,  0.0000000000000000,  0.0001864900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0071409700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003468200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003468200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0002251200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0369023300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001500900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001500900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004729600000000 ]  - [  -0.0002510300000000,  0.0002510300000000,  0.0019913300000000 ]  - [   0.0003012200000000, -0.0003012200000000, -0.0010508300000000 ]  - [   0.0003012200000000,  0.0003012200000000, -0.0010508300000000 ]  - [  -0.0002510300000000, -0.0002510300000000,  0.0019913300000000 ]  - [  -0.0003012200000000, -0.0003012200000000, -0.0010508300000000 ]  - [   0.0002510300000000,  0.0002510300000000,  0.0019913300000000 ]  - [   0.0002510300000000, -0.0002510300000000,  0.0019913300000000 ]  - [  -0.0003012200000000,  0.0003012200000000, -0.0010508300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0661840900000000 ]  - [   0.0000000000000000,  0.0018208400000000, -0.0010785700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004001600000000 ]  - [   0.0000000000000000,  0.0005788300000000, -0.0001850400000000 ]  - [   0.0005788300000000,  0.0000000000000000, -0.0001850400000000 ]  - [   0.0018208400000000,  0.0000000000000000, -0.0010785700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016392300000000 ]  - [   0.0000000000000000,  0.0048215600000000, -0.0030597300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010002100000000 ]  - [   0.0000000000000000,  0.0005771600000000,  0.0001985500000000 ]  - [  -0.0048215600000000,  0.0000000000000000, -0.0030597300000000 ]  - [  -0.0005771600000000,  0.0000000000000000,  0.0001985500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016392300000000 ]  - [   0.0000000000000000, -0.0005771600000000,  0.0001985500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010002100000000 ]  - [   0.0000000000000000, -0.0048215600000000, -0.0030597300000000 ]  - [   0.0005771600000000,  0.0000000000000000,  0.0001985500000000 ]  - [   0.0048215600000000,  0.0000000000000000, -0.0030597300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007858000000000 ]  - [   0.0000000000000000, -0.0005788300000000, -0.0001850400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0022460000000000 ]  - [   0.0000000000000000, -0.0018208400000000, -0.0010785700000000 ]  - [  -0.0018208400000000,  0.0000000000000000, -0.0010785700000000 ]  - [  -0.0005788300000000,  0.0000000000000000, -0.0001850400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0076215700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003445800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003445800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002239800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0345129600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001457800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001457800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004693200000000 ]  - [   0.0002513800000000, -0.0002513800000000, -0.0019961200000000 ]  - [  -0.0003045300000000,  0.0003045300000000,  0.0010538600000000 ]  - [  -0.0003045300000000, -0.0003045300000000,  0.0010538600000000 ]  - [   0.0002513800000000,  0.0002513800000000, -0.0019961200000000 ]  - [   0.0003045300000000,  0.0003045300000000,  0.0010538600000000 ]  - [  -0.0002513800000000, -0.0002513800000000, -0.0019961200000000 ]  - [  -0.0002513800000000,  0.0002513800000000, -0.0019961200000000 ]  - [   0.0003045300000000, -0.0003045300000000,  0.0010538600000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0009147000000000,  0.0000000000000000, -0.0001561300000000 ]  - [   0.0009147000000000, -0.0001561300000000,  0.0000000000000000 ]  - [  -0.0002486400000000,  0.0000000000000000,  0.0001339200000000 ]  - [  -0.0017306700000000,  0.0001378000000000,  0.0000000000000000 ]  - [   0.0004912700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0074964300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002918000000000,  0.0000000000000000, -0.0001362000000000 ]  - [   0.0002918000000000, -0.0001362000000000,  0.0000000000000000 ]  - [  -0.0017306700000000,  0.0000000000000000,  0.0001378000000000 ]  - [  -0.0002486400000000,  0.0001339200000000,  0.0000000000000000 ]  - [   0.0004912700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003511300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017306700000000,  0.0000000000000000, -0.0001378000000000 ]  - [  -0.0002486400000000, -0.0001339200000000,  0.0000000000000000 ]  - [   0.0002918000000000,  0.0000000000000000,  0.0001362000000000 ]  - [   0.0002918000000000,  0.0001362000000000,  0.0000000000000000 ]  - [  -0.0000821100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002158300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002486400000000,  0.0000000000000000, -0.0001339200000000 ]  - [  -0.0017306700000000, -0.0001378000000000,  0.0000000000000000 ]  - [   0.0009147000000000,  0.0000000000000000,  0.0001561300000000 ]  - [   0.0009147000000000,  0.0001561300000000,  0.0000000000000000 ]  - [   0.0072839400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002158300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0296688500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002429200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001847300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001847300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002351800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002351800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0077002200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005980600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010135000000000, -0.0019146800000000, -0.0019146800000000 ]  - [   0.0010135000000000, -0.0019146800000000,  0.0019146800000000 ]  - [   0.0010135000000000,  0.0019146800000000,  0.0019146800000000 ]  - [   0.0010135000000000,  0.0019146800000000, -0.0019146800000000 ]  - [   0.0010123800000000,  0.0019281600000000, -0.0019281600000000 ]  - [   0.0010123800000000,  0.0019281600000000,  0.0019281600000000 ]  - [   0.0010123800000000, -0.0019281600000000,  0.0019281600000000 ]  - [   0.0010123800000000, -0.0019281600000000, -0.0019281600000000 ]- atom:   29  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0116804300000000,  0.0000000000000000,  0.0000292700000000 ]  - [   0.0004291500000000, -0.0001347100000000,  0.0000000000000000 ]  - [  -0.0003623100000000,  0.0000000000000000,  0.0001363000000000 ]  - [  -0.0003623100000000,  0.0001363000000000,  0.0000000000000000 ]  - [   0.0006001700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002861400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004291500000000,  0.0000000000000000, -0.0001347100000000 ]  - [   0.0116804300000000,  0.0000292700000000,  0.0000000000000000 ]  - [  -0.0019142200000000,  0.0000000000000000,  0.0001296400000000 ]  - [  -0.0019142200000000,  0.0001296400000000,  0.0000000000000000 ]  - [   0.0371043700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002861400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0019142200000000,  0.0000000000000000, -0.0001296400000000 ]  - [  -0.0019142200000000, -0.0001296400000000,  0.0000000000000000 ]  - [   0.0004291500000000,  0.0000000000000000,  0.0001347100000000 ]  - [   0.0116804300000000, -0.0000292700000000,  0.0000000000000000 ]  - [  -0.0000128800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0343092800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003623100000000,  0.0000000000000000, -0.0001363000000000 ]  - [  -0.0003623100000000, -0.0001363000000000,  0.0000000000000000 ]  - [   0.0116804300000000,  0.0000000000000000, -0.0000292700000000 ]  - [   0.0004291500000000,  0.0001347100000000,  0.0000000000000000 ]  - [  -0.0000128800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003367700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002319300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002319300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0076955600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005755100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1305208100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0015647800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003966300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003966300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016183000000000, -0.0036018800000000,  0.0036018800000000 ]  - [   0.0016183000000000, -0.0036018800000000, -0.0036018800000000 ]  - [   0.0016183000000000,  0.0036018800000000, -0.0036018800000000 ]  - [   0.0016183000000000,  0.0036018800000000,  0.0036018800000000 ]  - [   0.0016465000000000,  0.0036422200000000,  0.0036422200000000 ]  - [   0.0016465000000000,  0.0036422200000000, -0.0036422200000000 ]  - [   0.0016465000000000, -0.0036422200000000, -0.0036422200000000 ]  - [   0.0016465000000000, -0.0036422200000000,  0.0036422200000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0004767700000000,  0.0004520300000000, -0.0003775600000000 ]  - [   0.0004767700000000, -0.0003775600000000,  0.0004520300000000 ]  - [   0.0001065000000000,  0.0003319300000000,  0.0004373400000000 ]  - [   0.0004278500000000, -0.0001245900000000, -0.0004905500000000 ]  - [  -0.0009141400000000, -0.0001075900000000,  0.0001075900000000 ]  - [  -0.0011905200000000, -0.0001103000000000, -0.0001103000000000 ]  - [   0.0001075600000000, -0.0003324800000000,  0.0001686700000000 ]  - [   0.0001075600000000,  0.0001686700000000, -0.0003324800000000 ]  - [   0.0004278500000000, -0.0004905500000000, -0.0001245900000000 ]  - [   0.0001065000000000,  0.0004373400000000,  0.0003319300000000 ]  - [  -0.0009141400000000,  0.0001075900000000, -0.0001075900000000 ]  - [  -0.0011905200000000,  0.0001103000000000,  0.0001103000000000 ]  - [   0.0001065000000000, -0.0003319300000000, -0.0004373400000000 ]  - [   0.0004278500000000,  0.0001245900000000,  0.0004905500000000 ]  - [   0.0004767700000000, -0.0004520300000000,  0.0003775600000000 ]  - [   0.0004767700000000,  0.0003775600000000, -0.0004520300000000 ]  - [   0.0021257300000000,  0.0004630400000000,  0.0004630400000000 ]  - [   0.0018610700000000,  0.0004709400000000, -0.0004709400000000 ]  - [   0.0004278500000000,  0.0004905500000000,  0.0001245900000000 ]  - [   0.0001065000000000, -0.0004373400000000, -0.0003319300000000 ]  - [   0.0001075600000000,  0.0003324800000000, -0.0001686700000000 ]  - [   0.0001075600000000, -0.0001686700000000,  0.0003324800000000 ]  - [   0.0021257300000000, -0.0004630400000000, -0.0004630400000000 ]  - [   0.0018610700000000, -0.0004709400000000,  0.0004709400000000 ]  - [   0.0010040700000000, -0.0019286800000000, -0.0019286800000000 ]  - [   0.0010040700000000,  0.0019286800000000,  0.0019286800000000 ]  - [   0.0010045600000000,  0.0019143700000000, -0.0019143700000000 ]  - [   0.0010045600000000, -0.0019143700000000,  0.0019143700000000 ]  - [   0.0016405500000000, -0.0036341700000000,  0.0036341700000000 ]  - [   0.0016405500000000,  0.0036341700000000, -0.0036341700000000 ]  - [   0.0016254600000000,  0.0036075500000000,  0.0036075500000000 ]  - [   0.0016254600000000, -0.0036075500000000, -0.0036075500000000 ]  - [  -0.0237648700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014990600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004463400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014990600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011161500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0056574500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011161500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005313100000000,  0.0000000000000000,  0.0000000000000000 ]