# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c55f3607-78d3-42e6-8e95-f62a82106c3f/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 Tm2S3 / R-3c (167) / materials id 14787](https://mdr.nims.go.jp/datasets/d359a2c9-0c3e-4ab3-888e-804fe80fd125)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.360037140000003,     1.939918346666665,     6.024178493333327 ] # a  - [    -3.360037139999997,     1.939918346666665,     6.024178493333327 ] # b  - [     0.000000000000004,    -3.879836693333335,     6.024178493333327 ] # c  points:  - symbol: S  # 1    coordinates: [  0.250000000000000,  0.947703090000002,  0.552296900000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.552296900000000,  0.250000000000002,  0.947703090000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.947703090000000,  0.552296900000002,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.750000000000000,  0.052296910000001,  0.447703100000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.052296910000000,  0.447703100000001,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.447703100000000,  0.750000000000001,  0.052296910000000 ]    mass: 32.065000  - symbol: Tm # 7    coordinates: [  0.150393440000000,  0.150393430000001,  0.150393440000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.349606570000000,  0.349606570000001,  0.349606570000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.849606560000000,  0.849606570000002,  0.849606560000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.650393430000000,  0.650393430000002,  0.650393430000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.148807878951005,     0.085914268996449,     0.055332579156182 ] # a*  - [    -0.148807878951005,     0.085914268996449,     0.055332579156182 ] # b*  - [     0.000000000000000,    -0.171828537992898,     0.055332579156182 ] # c*unit_cell:  lattice:  - [     6.720074280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.360037140000000,     5.819755040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.072535479999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.666666670000000,  0.031036430000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.968963570000000,  0.635630240000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.364369760000000,  0.333333330000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.968963570000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.635630240000000,  0.666666670000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.031036430000000,  0.364369760000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.364369760000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.635630240000000,  0.968963570000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.031036430000000,  0.666666670000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.302296910000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.302296910000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.697703090000000,  0.697703090000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.697703090000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.302296910000000,  0.302296910000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.697703090000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.666666670000000,  0.635630240000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.968963570000000,  0.333333330000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.364369760000000,  0.031036430000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Tm # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.483726770000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.349606570000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.516273230000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.650393430000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.817060100000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.682939900000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.849606570000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.983726770000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.150393430000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.016273230000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.182939900000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.317060100000000 ]    mass: 168.934210    reduced_to: 22supercell:  lattice:  - [    13.440148560000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.720074280000000,    11.639510080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.072535479999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333335000000,  0.015518215000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.833333335000000,  0.015518215000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.333333335000000,  0.515518215000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.833333335000000,  0.515518215000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.484481785000000,  0.317815120000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.984481785000000,  0.317815120000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.484481785000000,  0.817815120000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.984481785000000,  0.817815120000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.182184880000000,  0.166666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.682184880000000,  0.166666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.182184880000000,  0.666666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.682184880000000,  0.666666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.166666665000000,  0.484481785000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.666666665000000,  0.484481785000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.166666665000000,  0.984481785000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.666666665000000,  0.984481785000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.317815120000000,  0.333333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.817815120000000,  0.333333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.317815120000000,  0.833333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.817815120000000,  0.833333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.015518215000000,  0.182184880000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.515518215000000,  0.182184880000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.015518215000000,  0.682184880000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.515518215000000,  0.682184880000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.166666665000000,  0.182184880000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.666666665000000,  0.182184880000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.166666665000000,  0.682184880000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.666666665000000,  0.682184880000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 1  - 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symbol: S  # 61    coordinates: [  0.333333335000000,  0.317815120000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 62    coordinates: [  0.833333335000000,  0.317815120000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 63    coordinates: [  0.333333335000000,  0.817815120000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 64    coordinates: [  0.833333335000000,  0.817815120000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 65    coordinates: [  0.484481785000000,  0.166666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 66    coordinates: [  0.984481785000000,  0.166666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 67    coordinates: [  0.484481785000000,  0.666666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 68    coordinates: [  0.984481785000000,  0.666666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 17  - 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symbol: Tm # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.983726770000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.983726770000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.983726770000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.983726770000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.150393430000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.150393430000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.150393430000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.150393430000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.016273230000000 ]    mass: 168.934210    reduced_to: 77  - symbol: Tm # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.016273230000000 ]    mass: 168.934210    reduced_to: 77  - symbol: Tm # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.016273230000000 ]    mass: 168.934210    reduced_to: 77  - symbol: Tm # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.016273230000000 ]    mass: 168.934210    reduced_to: 77  - symbol: Tm # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.182939900000000 ]    mass: 168.934210    reduced_to: 81  - symbol: Tm # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.182939900000000 ]    mass: 168.934210    reduced_to: 81  - symbol: Tm # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.182939900000000 ]    mass: 168.934210    reduced_to: 81  - symbol: Tm # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.182939900000000 ]    mass: 168.934210    reduced_to: 81  - symbol: Tm # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.317060100000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.317060100000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.317060100000000 ]    mass: 168.934210    reduced_to: 85  - symbol: Tm # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.317060100000000 ]    mass: 168.934210    reduced_to: 85born_effective_charge:- # 1 (S)  - [ -2.601473150000000,  0.217916910000000, -0.729499810000000 ]  - [  0.217916910000000, -2.853101920000000, -0.421176910000000 ]  - [ -0.915333790000000, -0.528468210000000, -2.577659970000000 ]- # 2 (S)  - [ -2.601473147525792, -0.217916908436836,  0.729499808434717 ]  - [ -0.217916908706198, -2.853101922474206, -0.421176912711149 ]  - [  0.915333790093918, -0.528468209837330, -2.577659970000001 ]- # 3 (S)  - [ -2.978916307474207, -0.000000001361144,  0.000000001565283 ]  - [ -0.000000001495824, -2.475658762525793,  0.842353822711149 ]  - [ -0.000000000093917,  1.056936419837330, -2.577659970000000 ]- # 4 (S)  - [ -2.601473150000000,  0.217916910000000, -0.729499810000000 ]  - [  0.217916910000000, -2.853101920000000, -0.421176910000000 ]  - [ -0.915333790000000, -0.528468210000000, -2.577659970000000 ]- # 5 (S)  - [ -2.978916307474207, -0.000000001361144,  0.000000001565283 ]  - [ -0.000000001495824, -2.475658762525793,  0.842353822711149 ]  - [ -0.000000000093917,  1.056936419837330, -2.577659970000000 ]- # 6 (S)  - [ -2.601473147525792, -0.217916908436836,  0.729499808434717 ]  - [ -0.217916908706198, -2.853101922474206, -0.421176912711149 ]  - [  0.915333790093918, -0.528468209837330, -2.577659970000001 ]- # 7 (Tm)  - [  4.090931300000000, -0.231141770000000, -0.000000000000000 ]  - [  0.231141770000000,  4.090931300000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.866489950000000 ]- # 8 (Tm)  - [  4.090931300061858,  0.231141769892859, -0.000000000000000 ]  - [ -0.231141770107141,  4.090931299938142,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.866489950000000 ]- # 9 (Tm)  - [  4.090931300000000, -0.231141770000000, -0.000000000000000 ]  - [  0.231141770000000,  4.090931300000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.866489950000000 ]- # 10 (Tm)  - [  4.090931300061858,  0.231141769892859, -0.000000000000000 ]  - [ -0.231141770107141,  4.090931299938142,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.866489950000000 ]dielectric_constant:  - [  6.502311650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.502311650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.381045510000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0669047600000000,  0.0067684200000000, -0.0295900400000000 ]  - [   0.0013167500000000, -0.0003014800000000, -0.0000542200000000 ]  - [  -0.0000127600000000, -0.0013507900000000, -0.0004409500000000 ]  - [  -0.0000175700000000,  0.0004678100000000, -0.0001750400000000 ]  - [  -0.0021183900000000, -0.0000652600000000, -0.0000897600000000 ]  - [   0.0016902900000000,  0.0005478300000000, -0.0005487500000000 ]  - [   0.0023091000000000, -0.0034872700000000, -0.0017040700000000 ]  - [   0.0022995600000000,  0.0019463500000000, -0.0005111100000000 ]  - [   0.0081957000000000, -0.0059046500000000,  0.0003448100000000 ]  - [   0.0032274300000000,  0.0029592400000000, -0.0015411800000000 ]  - [  -0.0014871500000000,  0.0002370800000000, -0.0009343100000000 ]  - [   0.0006870500000000,  0.0000302400000000, -0.0001547800000000 ]  - [   0.0003827300000000, -0.0007552100000000,  0.0002047200000000 ]  - [  -0.0000651300000000,  0.0006512300000000, -0.0000318200000000 ]  - [   0.0019701200000000,  0.0012040800000000,  0.0044424800000000 ]  - [   0.0001025400000000, -0.0000114100000000, -0.0004620500000000 ]  - [   0.0020034800000000, -0.0021804100000000,  0.0012070600000000 ]  - [   0.0002333300000000,  0.0004865500000000, -0.0004488100000000 ]  - [  -0.0012076900000000, -0.0006865900000000, -0.0006962300000000 ]  - [   0.0009206000000000,  0.0000523700000000, -0.0001690100000000 ]  - [   0.0007479400000000, -0.0001912700000000, -0.0000781000000000 ]  - [  -0.0009044100000000,  0.0008647100000000, -0.0010280900000000 ]  - [   0.0012045100000000,  0.0017172100000000,  0.0019727700000000 ]  - [   0.0001376500000000, -0.0005060100000000, -0.0004249400000000 ]  - [   0.0000734200000000, -0.0002739100000000, -0.0001604300000000 ]  - [   0.0004340900000000,  0.0004125200000000,  0.0008257300000000 ]  - [  -0.0000533700000000, -0.0002013900000000,  0.0001848500000000 ]  - [   0.0003158500000000, -0.0004022900000000,  0.0002413200000000 ]  - [   0.0001416700000000, -0.0000227700000000, -0.0000838200000000 ]  - [   0.0001409200000000,  0.0004472700000000,  0.0002873400000000 ]  - [  -0.0006363200000000,  0.0001563700000000,  0.0005021100000000 ]  - [   0.0007398200000000,  0.0002194900000000,  0.0002338300000000 ]  - 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[   0.0002629500000000,  0.0001853900000000,  0.0012656700000000 ]  - [   0.0000220600000000, -0.0009291700000000,  0.0001561200000000 ]  - [   0.0004378700000000,  0.0007878100000000,  0.0002521900000000 ]  - [  -0.0022078000000000,  0.0023482900000000, -0.0001604000000000 ]  - [   0.0011458400000000, -0.0020227500000000,  0.0014535600000000 ]  - [   0.0074818500000000,  0.0087897000000000,  0.0073419800000000 ]  - [  -0.0020209000000000,  0.0001680000000000,  0.0017180300000000 ]  - [  -0.0027745700000000, -0.0008901500000000,  0.0008844600000000 ]  - [   0.0268023700000000, -0.0019219100000000,  0.0119159600000000 ]  - [   0.0000616100000000, -0.0003447900000000, -0.0002722400000000 ]  - [  -0.0000150500000000,  0.0007411100000000, -0.0005031800000000 ]  - [  -0.0007155200000000,  0.0001275900000000, -0.0003150000000000 ]  - [  -0.0002334100000000, -0.0015891600000000, -0.0012429400000000 ]  - [   0.0022962600000000, -0.0005837100000000, -0.0007045800000000 ]  - [  -0.0016024100000000,  0.0016462800000000, -0.0014743100000000 ]  - [   0.0081520700000000, -0.0054418100000000, -0.0030762800000000 ]  - [  -0.0027966900000000, -0.0014186300000000,  0.0007789100000000 ]  - [   0.0002376300000000,  0.0023157200000000,  0.0009242900000000 ]  - [  -0.0004640600000000, -0.0010153600000000,  0.0017017500000000 ]  - [  -0.0009727300000000, -0.0000634700000000,  0.0012660000000000 ]  - [   0.0005170200000000,  0.0000105500000000, -0.0017666400000000 ]  - [  -0.0001077800000000, -0.0001765200000000,  0.0005855600000000 ]  - [   0.0003346600000000,  0.0005409800000000,  0.0010332300000000 ]  - [   0.0003612200000000, -0.0001296600000000, -0.0009351600000000 ]  - [  -0.0004390500000000, -0.0001046800000000, -0.0011166900000000 ]  - [   0.0001187800000000,  0.0004268700000000, -0.0010569800000000 ]  - [  -0.0000789500000000, -0.0001820100000000, -0.0009030200000000 ]  - [  -0.0001503200000000,  0.0000575600000000, -0.0011744600000000 ]  - [   0.0001344200000000,  0.0000220300000000, -0.0009077900000000 ]  - [  -0.0000935000000000, -0.0000687400000000, -0.0010243500000000 ]  - [   0.0000934700000000,  0.0000462100000000, -0.0009053100000000 ]  - [  -0.0000606300000000,  0.0000605400000000,  0.0005706100000000 ]  - [   0.0001349300000000, -0.0002429600000000,  0.0001280000000000 ]  - [   0.0002396500000000,  0.0000923600000000,  0.0003047000000000 ]  - [  -0.0002920000000000,  0.0000594000000000,  0.0001721200000000 ]  - [   0.0002080100000000,  0.0000951300000000,  0.0002540700000000 ]  - [  -0.0002046600000000, -0.0000337000000000,  0.0003464300000000 ]  - [   0.0001446400000000,  0.0001675400000000,  0.0003476700000000 ]  - [  -0.0001882700000000, -0.0002466700000000,  0.0002323400000000 ]  - [  -0.0005738900000000,  0.0000397500000000, -0.0012742900000000 ]  - [  -0.0000693500000000, -0.0003192500000000, -0.0005712300000000 ]  - [   0.0015132600000000, -0.0006837300000000, -0.0018607000000000 ]  - [  -0.0003556100000000,  0.0000664500000000, -0.0004708000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0657487300000000, -0.0070337300000000,  0.0288581200000000 ]  - [  -0.0011171600000000, -0.0000023800000000,  0.0000532800000000 ]  - [   0.0002072100000000,  0.0010433100000000,  0.0004392800000000 ]  - [   0.0002069200000000, -0.0007694500000000,  0.0001727200000000 ]  - [   0.0022782000000000,  0.0003216800000000,  0.0000810100000000 ]  - [  -0.0015163100000000, -0.0002247700000000,  0.0005447600000000 ]  - [  -0.0021228100000000,  0.0037687400000000,  0.0016870000000000 ]  - [  -0.0021323700000000, -0.0016400900000000,  0.0005034000000000 ]  - [  -0.0086317600000000,  0.0059628600000000, -0.0003561800000000 ]  - [  -0.0035534200000000, -0.0029403500000000,  0.0015222100000000 ]  - [   0.0011210100000000, -0.0002418100000000,  0.0009264900000000 ]  - [  -0.0010427300000000, -0.0000495100000000,  0.0001522400000000 ]  - [  -0.0005760400000000,  0.0010575000000000, -0.0002097300000000 ]  - [  -0.0001275200000000, -0.0003520400000000,  0.0000302600000000 ]  - [  -0.0021544200000000, -0.0009054700000000, -0.0044597900000000 ]  - [  -0.0002962300000000,  0.0003112500000000,  0.0004560500000000 ]  - [  -0.0016349600000000,  0.0021649900000000, -0.0011876200000000 ]  - [   0.0001192400000000, -0.0004684600000000,  0.0004455500000000 ]  - [   0.0015536500000000,  0.0007089000000000,  0.0007066500000000 ]  - [  -0.0005589800000000, -0.0000393900000000,  0.0001693900000000 ]  - [  -0.0009079600000000, -0.0001258600000000,  0.0000753800000000 ]  - [   0.0007194900000000, -0.0011880500000000,  0.0010412200000000 ]  - [  -0.0013646100000000, -0.0020106300000000, -0.0019495700000000 ]  - [  -0.0003024000000000,  0.0001853500000000,  0.0004206000000000 ]  - [   0.0000946400000000, -0.0000416600000000,  0.0001625900000000 ]  - [  -0.0002653700000000, -0.0007234800000000, -0.0008176500000000 ]  - [   0.0002197600000000, -0.0001145900000000, -0.0001798800000000 ]  - [  -0.0001469300000000,  0.0000838800000000, -0.0002364400000000 ]  - [   0.0000510100000000,  0.0003247500000000,  0.0000841500000000 ]  - [   0.0000499900000000, -0.0001433200000000, -0.0002839800000000 ]  - 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