# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bbb0f18-f58d-40dc-af3e-36c3d1e12bee/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 Tl2O / R-3m (166) / materials id 27484](https://mdr.nims.go.jp/datasets/381af8b8-07c7-4a40-be84-e3bbdb35a8e5)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     1.754069860000002,     1.012712706666666,    12.533792119999989 ] # a  - [    -1.754069859999998,     1.012712706666666,    12.533792119999989 ] # b  - [     0.000000000000002,    -2.025425413333334,    12.533792119999989 ] # c  points:  - symbol: O  # 1    coordinates: [  0.583489430000000,  0.583489440000001,  0.583489430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.416510560000000,  0.416510570000000,  0.416510560000000 ]    mass: 15.999400  - symbol: Tl # 3    coordinates: [  0.290274610000000,  0.290274610000001,  0.290274610000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.709725390000000,  0.709725380000000,  0.709725390000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.876950000000000,  0.876949990000001,  0.876950000000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.123050010000000,  0.123050010000000,  0.123050010000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.285051360497124,     0.164574479582910,     0.026594771170765 ] # a*  - [    -0.285051360497124,     0.164574479582910,     0.026594771170765 ] # b*  - [     0.000000000000000,    -0.329148959165820,     0.026594771170765 ] # c*unit_cell:  lattice:  - [     3.508139720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.754069860000000,     3.038138120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    37.601376360000003 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250156100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.083177230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.583489430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.416510570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.916822770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.749843900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.290274610000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.043058720000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.210283330000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.123050010000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.623607940000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.376392060000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.543616660000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.456383340000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.956941280000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.709725390000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.876949990000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.789716670000000 ]    mass: 204.383300    reduced_to: 10supercell:  lattice:  - [     7.016279440000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.508139720000000,     6.076276240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    37.601376360000003 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.250156100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.250156100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.250156100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.250156100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.083177230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.083177230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.083177230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.083177230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.583489430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.583489430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.583489430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.583489430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.416510570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.416510570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.416510570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.416510570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.916822770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.916822770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.916822770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.916822770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.749843900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.749843900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.749843900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.749843900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: Tl # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.290274610000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.290274610000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.290274610000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.290274610000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.043058720000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.043058720000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.043058720000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.043058720000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.210283330000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.210283330000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.210283330000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.210283330000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.123050010000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.123050010000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.123050010000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.123050010000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.623607940000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.623607940000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.623607940000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.623607940000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.376392060000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.376392060000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.376392060000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.376392060000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.543616660000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.543616660000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.543616660000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.543616660000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.456383340000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.456383340000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.456383340000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.456383340000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.956941280000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.956941280000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.956941280000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.956941280000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.709725390000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.709725390000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.709725390000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.709725390000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.876949990000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.876949990000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.876949990000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.876949990000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 69    coordinates: [  0.166666665000000,  0.333333335000000,  0.789716670000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 70    coordinates: [  0.666666665000000,  0.333333335000000,  0.789716670000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 71    coordinates: [  0.166666665000000,  0.833333335000000,  0.789716670000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 72    coordinates: [  0.666666665000000,  0.833333335000000,  0.789716670000000 ]    mass: 204.383300    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0250283400000000, -0.0000001100000000, -0.0082354100000000 ]  - [   0.0098760300000000, -0.0000020700000000, -0.0082531400000000 ]  - [   0.0008450000000000, -0.0052130900000000, -0.0048789300000000 ]  - [   0.0008467600000000,  0.0052119200000000, -0.0116334600000000 ]  - [  -0.0000587800000000,  0.0000015400000000,  0.0082379100000000 ]  - [  -0.0001030300000000, -0.0000008100000000,  0.0082422300000000 ]  - [   0.0002686200000000,  0.0002131300000000,  0.0096372000000000 ]  - [   0.0002691800000000, -0.0002163600000000,  0.0068297700000000 ]  - [  -0.0000133400000000, -0.0000001800000000, -0.0082427900000000 ]  - [   0.0000224100000000, -0.0000002000000000, -0.0082425300000000 ]  - [  -0.0000013400000000, -0.0000069700000000, -0.0081623600000000 ]  - [  -0.0000013500000000,  0.0000068900000000, -0.0083227900000000 ]  - [   0.0015097500000000, -0.0000007400000000,  0.0082457500000000 ]  - [  -0.0017303700000000, -0.0000045100000000,  0.0082444500000000 ]  - [   0.0002507400000000,  0.0007299200000000,  0.0085275200000000 ]  - [   0.0002484300000000, -0.0007251700000000,  0.0079540000000000 ]  - [  -0.0000013500000000, -0.0000071000000000, -0.0082344600000000 ]  - [  -0.0000014400000000,  0.0000066600000000, -0.0082405400000000 ]  - [  -0.0000133000000000,  0.0000000800000000, -0.0082377100000000 ]  - [   0.0000223000000000,  0.0000000100000000, -0.0082372900000000 ]  - [   0.0000172900000000, -0.0000013300000000,  0.0082385500000000 ]  - [   0.0000176300000000,  0.0000010800000000,  0.0082664500000000 ]  - [   0.0000153700000000,  0.0000000900000000,  0.0082518800000000 ]  - [   0.0000148900000000,  0.0000002800000000,  0.0082524600000000 ]  - [   0.0000274300000000, -0.0000032700000000,  0.0075769400000000 ]  - [   0.0002277700000000,  0.0000015900000000,  0.0075702700000000 ]  - [   0.0030366300000000, -0.0017408100000000,  0.0036835500000000 ]  - [   0.0032980100000000,  0.0018854900000000,  0.0116602000000000 ]  - [  -0.0000178900000000,  0.0001735200000000, -0.0077578400000000 ]  - [  -0.0000171500000000, -0.0001744200000000, -0.0074876200000000 ]  - [   0.0002838300000000,  0.0000004200000000, -0.0076217500000000 ]  - [  -0.0002860900000000,  0.0000010100000000, -0.0076217400000000 ]  - [   0.0034057700000000, -0.0016199200000000, -0.0008988600000000 ]  - [   0.0031395000000000,  0.0014755800000000,  0.0076136100000000 ]  - [   0.0005925000000000,  0.0000037600000000,  0.0034550100000000 ]  - [  -0.0003684400000000, -0.0000026400000000,  0.0034608600000000 ]  - [  -0.0000706700000000, -0.0000000300000000, -0.0034292400000000 ]  - [   0.0000628200000000,  0.0000013400000000, -0.0034286600000000 ]  - [  -0.0001316200000000,  0.0000342100000000, -0.0038305900000000 ]  - [  -0.0001293600000000, -0.0000348400000000, -0.0030330100000000 ]  - [   0.0000084200000000, -0.0000088000000000,  0.0075883200000000 ]  - [   0.0000087700000000,  0.0000089400000000,  0.0075799900000000 ]  - [  -0.0000067800000000,  0.0000000800000000,  0.0075843300000000 ]  - [   0.0000069300000000,  0.0000002600000000,  0.0075840400000000 ]  - [   0.0002243700000000,  0.0000013000000000, -0.0075829100000000 ]  - [  -0.0000500300000000,  0.0000024100000000, -0.0075877900000000 ]  - [  -0.0001151600000000, -0.0000365600000000, -0.0067757100000000 ]  - [  -0.0001127100000000,  0.0000372600000000, -0.0083923400000000 ]  - [  -0.0000416900000000,  0.0000001100000000,  0.0034899900000000 ]  - [  -0.0000063500000000, -0.0000002200000000,  0.0034899500000000 ]  - [   0.0000007900000000,  0.0000040000000000,  0.0034644900000000 ]  - [   0.0000002900000000, -0.0000039700000000,  0.0035159000000000 ]  - [  -0.0000385700000000, -0.0000118600000000, -0.0035489500000000 ]  - [  -0.0000384100000000,  0.0000118900000000, -0.0034296200000000 ]  - [  -0.0000590500000000,  0.0000006100000000, -0.0034890900000000 ]  - [   0.0000166900000000,  0.0000004700000000, -0.0034896200000000 ]  - [  -0.0000020400000000,  0.0000000000000000,  0.0076219000000000 ]  - [  -0.0000262400000000,  0.0000000900000000,  0.0076211200000000 ]  - [   0.0000002500000000,  0.0000153800000000,  0.0075944000000000 ]  - [   0.0000005100000000, -0.0000153000000000,  0.0076488700000000 ]  - [  -0.0000077400000000, -0.0000001500000000, -0.0075675700000000 ]  - [  -0.0000055100000000,  0.0000001400000000, -0.0075675200000000 ]  - [  -0.0000184000000000,  0.0000059600000000, -0.0075666300000000 ]  - [  -0.0000178900000000, -0.0000060400000000, -0.0075681100000000 ]  - [   0.0000024000000000, -0.0000000400000000,  0.0034307200000000 ]  - [  -0.0000010500000000,  0.0000000400000000,  0.0034309300000000 ]  - [   0.0000020200000000,  0.0000000200000000,  0.0034211600000000 ]  - [   0.0000021800000000, -0.0000003300000000,  0.0034402200000000 ]  - [  -0.0000088100000000,  0.0000005100000000, -0.0034647100000000 ]  - [  -0.0000115300000000,  0.0000001800000000, -0.0034642800000000 ]  - [  -0.0000149800000000, -0.0000022500000000, -0.0034453500000000 ]  - [  -0.0000154900000000,  0.0000019400000000, -0.0034840400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0477601700000000 ]  - [   0.0000000000000000, -0.0038988300000000, -0.0188390800000000 ]  - [   0.0033764800000000,  0.0019494100000000, -0.0188390800000000 ]  - [  -0.0033764800000000,  0.0019494100000000, -0.0188390800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0089601000000000 ]  - [   0.0000000000000000, -0.0016202300000000,  0.0103409200000000 ]  - [   0.0014031600000000,  0.0008101100000000,  0.0103409200000000 ]  - [  -0.0014031600000000,  0.0008101100000000,  0.0103409200000000 ]  - [   0.0000000000000000,  0.0000035200000000, -0.0071659500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0071800200000000 ]  - [   0.0000030500000000, -0.0000017600000000, -0.0071659500000000 ]  - [  -0.0000030500000000, -0.0000017600000000, -0.0071659500000000 ]  - [   0.0000000000000000,  0.0003301900000000,  0.0097762200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0109870800000000 ]  - [   0.0002859600000000, -0.0001651000000000,  0.0097762200000000 ]  - [  -0.0002859600000000, -0.0001651000000000,  0.0097762200000000 ]  - [   0.0000802100000000, -0.0000463100000000, -0.0071626400000000 ]  - [  -0.0000802100000000, -0.0000463100000000, -0.0071626400000000 ]  - [   0.0000000000000000,  0.0000926200000000, -0.0071626400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0071778700000000 ]  - [  -0.0000139600000000,  0.0000080600000000,  0.0091937000000000 ]  - [   0.0000139600000000,  0.0000080600000000,  0.0091937000000000 ]  - [   0.0000000000000000, -0.0000161200000000,  0.0091937000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0092165000000000 ]  - [   0.0000000000000000, -0.0071069400000000,  0.0184923300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0111838800000000 ]  - [  -0.0061547900000000,  0.0035534700000000,  0.0184923300000000 ]  - [   0.0061547900000000,  0.0035534700000000,  0.0184923300000000 ]  - [  -0.0002095300000000,  0.0001209700000000, -0.0083648800000000 ]  - [   0.0002095300000000,  0.0001209700000000, -0.0083648800000000 ]  - [   0.0000000000000000, -0.0002419500000000, -0.0083648800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0086941300000000 ]  - [  -0.0065977100000000,  0.0038091900000000,  0.0142738400000000 ]  - [   0.0065977100000000,  0.0038091900000000,  0.0142738400000000 ]  - [   0.0000000000000000, -0.0076183800000000,  0.0142738400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0067514900000000 ]  - [   0.0000000000000000, -0.0000661400000000, -0.0041691500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0055043800000000 ]  - [  -0.0000572800000000,  0.0000330700000000, -0.0041691500000000 ]  - [   0.0000572800000000,  0.0000330700000000, -0.0041691500000000 ]  - [   0.0000032000000000, -0.0000018500000000,  0.0070406100000000 ]  - [  -0.0000032000000000, -0.0000018500000000,  0.0070406100000000 ]  - [   0.0000000000000000,  0.0000037000000000,  0.0070406100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0070314700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0089017500000000 ]  - [   0.0000000000000000, -0.0002143500000000, -0.0086083800000000 ]  - [   0.0001856300000000,  0.0001071700000000, -0.0086083800000000 ]  - [  -0.0001856300000000,  0.0001071700000000, -0.0086083800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0029161700000000 ]  - [   0.0000000000000000,  0.0000062400000000,  0.0029110200000000 ]  - [  -0.0000054000000000, -0.0000031200000000,  0.0029110200000000 ]  - [   0.0000054000000000, -0.0000031200000000,  0.0029110200000000 ]  - [   0.0001616800000000, -0.0000933500000000, -0.0043016600000000 ]  - [  -0.0001616800000000, -0.0000933500000000, -0.0043016600000000 ]  - [   0.0000000000000000,  0.0001867000000000, -0.0043016600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0040219000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0070951400000000 ]  - [   0.0000000000000000,  0.0000301400000000,  0.0070098500000000 ]  - [  -0.0000261000000000, -0.0000150700000000,  0.0070098500000000 ]  - [   0.0000261000000000, -0.0000150700000000,  0.0070098500000000 ]  - [   0.0000000000000000, -0.0000106500000000, -0.0080552000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0080894400000000 ]  - [  -0.0000092200000000,  0.0000053200000000, -0.0080552000000000 ]  - [   0.0000092200000000,  0.0000053200000000, -0.0080552000000000 ]  - [   0.0000000000000000, -0.0000013300000000,  0.0029360300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0029485700000000 ]  - [  -0.0000011500000000,  0.0000006700000000,  0.0029360300000000 ]  - [   0.0000011500000000,  0.0000006700000000,  0.0029360300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0038974200000000 ]  - [   0.0000000000000000, -0.0000232600000000, -0.0039286900000000 ]  - [   0.0000201500000000,  0.0000116300000000, -0.0039286900000000 ]  - [  -0.0000201500000000,  0.0000116300000000, -0.0039286900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0312513600000000 ]  - [   0.0000000000000000,  0.0039005900000000,  0.0023323900000000 ]  - [  -0.0033780100000000, -0.0019502900000000,  0.0023323900000000 ]  - [   0.0033780100000000, -0.0019502900000000,  0.0023323900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0075121200000000 ]  - [   0.0000000000000000,  0.0016214500000000,  0.0061293300000000 ]  - [  -0.0014042200000000, -0.0008107300000000,  0.0061293300000000 ]  - [   0.0014042200000000, -0.0008107300000000,  0.0061293300000000 ]  - [   0.0000000000000000, -0.0000036200000000, -0.0093169200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0093016300000000 ]  - [  -0.0000031400000000,  0.0000018100000000, -0.0093169200000000 ]  - [   0.0000031400000000,  0.0000018100000000, -0.0093169200000000 ]  - [   0.0000000000000000, -0.0003321000000000,  0.0067163300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0055082900000000 ]  - [  -0.0002876100000000,  0.0001660500000000,  0.0067163300000000 ]  - [   0.0002876100000000,  0.0001660500000000,  0.0067163300000000 ]  - [  -0.0000801300000000,  0.0000462600000000, -0.0093122200000000 ]  - [   0.0000801300000000,  0.0000462600000000, -0.0093122200000000 ]  - [   0.0000000000000000, -0.0000925300000000, -0.0093122200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0092978900000000 ]  - [   0.0000138700000000, -0.0000080100000000,  0.0073122100000000 ]  - [  -0.0000138700000000, -0.0000080100000000,  0.0073122100000000 ]  - [   0.0000000000000000,  0.0000160100000000,  0.0073122100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072906000000000 ]  - [   0.0000000000000000,  0.0067897400000000, -0.0031320300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0039593400000000 ]  - [   0.0058800900000000, -0.0033948700000000, -0.0031320300000000 ]  - [  -0.0058800900000000, -0.0033948700000000, -0.0031320300000000 ]  - [   0.0002100000000000, -0.0001212400000000, -0.0068778300000000 ]  - [  -0.0002100000000000, -0.0001212400000000, -0.0068778300000000 ]  - [   0.0000000000000000,  0.0002424800000000, -0.0068778300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0065450100000000 ]  - [   0.0068801300000000, -0.0039722400000000, -0.0075631600000000 ]  - [  -0.0068801300000000, -0.0039722400000000, -0.0075631600000000 ]  - [   0.0000000000000000,  0.0079444900000000, -0.0075631600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001695000000000 ]  - [   0.0000000000000000,  0.0000681500000000, -0.0026796200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013274300000000 ]  - [   0.0000590200000000, -0.0000340700000000, -0.0026796200000000 ]  - [  -0.0000590200000000, -0.0000340700000000, -0.0026796200000000 ]  - [  -0.0000036800000000,  0.0000021300000000,  0.0081253600000000 ]  - [   0.0000036800000000,  0.0000021300000000,  0.0081253600000000 ]  - [   0.0000000000000000, -0.0000042500000000,  0.0081253600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0081338000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0062740100000000 ]  - [   0.0000000000000000,  0.0002164500000000, -0.0065743500000000 ]  - [  -0.0001874500000000, -0.0001082300000000, -0.0065743500000000 ]  - [   0.0001874500000000, -0.0001082300000000, -0.0065743500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0040589600000000 ]  - [   0.0000000000000000, -0.0000070000000000,  0.0040646900000000 ]  - [   0.0000060600000000,  0.0000035000000000,  0.0040646900000000 ]  - [  -0.0000060600000000,  0.0000035000000000,  0.0040646900000000 ]  - [  -0.0001615700000000,  0.0000932800000000, -0.0026784800000000 ]  - [   0.0001615700000000,  0.0000932800000000, -0.0026784800000000 ]  - [   0.0000000000000000, -0.0001865700000000, -0.0026784800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0029584200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0081470700000000 ]  - [   0.0000000000000000, -0.0000302500000000,  0.0082320600000000 ]  - [   0.0000261900000000,  0.0000151200000000,  0.0082320600000000 ]  - [  -0.0000261900000000,  0.0000151200000000,  0.0082320600000000 ]  - [   0.0000000000000000,  0.0000099200000000, -0.0070838700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0070494200000000 ]  - [   0.0000085900000000, -0.0000049600000000, -0.0070838700000000 ]  - [  -0.0000085900000000, -0.0000049600000000, -0.0070838700000000 ]  - [   0.0000000000000000,  0.0000017000000000,  0.0039234900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0039114500000000 ]  - [   0.0000014700000000, -0.0000008500000000,  0.0039234900000000 ]  - [  -0.0000014700000000, -0.0000008500000000,  0.0039234900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0030344900000000 ]  - [   0.0000000000000000,  0.0000229900000000, -0.0030021200000000 ]  - [  -0.0000199100000000, -0.0000114900000000, -0.0030021200000000 ]  - [   0.0000199100000000, -0.0000114900000000, -0.0030021200000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0000276400000000,  0.0000070500000000, -0.0082664500000000 ]  - [   0.0002279600000000, -0.0000107500000000, -0.0082437100000000 ]  - [   0.0033020400000000, -0.0019087600000000, -0.0144260600000000 ]  - [   0.0030314800000000,  0.0017174200000000, -0.0023897600000000 ]  - [   0.0002839500000000, -0.0000004400000000,  0.0082404400000000 ]  - [  -0.0002861700000000,  0.0000005800000000,  0.0082364500000000 ]  - [  -0.0000181500000000,  0.0001734500000000,  0.0080285800000000 ]  - [  -0.0000160300000000, -0.0001741600000000,  0.0084486200000000 ]  - [  -0.0000017500000000, -0.0000000700000000, -0.0082426500000000 ]  - [  -0.0000257700000000, -0.0000002500000000, -0.0082416900000000 ]  - [   0.0000009600000000,  0.0000154800000000, -0.0082681100000000 ]  - [   0.0000004800000000, -0.0000151000000000, -0.0082158100000000 ]  - [   0.0002251100000000, -0.0000036000000000,  0.0082419800000000 ]  - [  -0.0000509200000000,  0.0000027800000000,  0.0082437000000000 ]  - [  -0.0001233200000000, -0.0000351300000000,  0.0084307600000000 ]  - [  -0.0001053100000000,  0.0000380300000000,  0.0080577800000000 ]  - [   0.0000082200000000,  0.0000089800000000, -0.0082403000000000 ]  - [   0.0000086000000000, -0.0000092800000000, -0.0082335600000000 ]  - [   0.0000076100000000, -0.0000001000000000, -0.0082366900000000 ]  - [  -0.0000074100000000,  0.0000001200000000, -0.0082366700000000 ]  - [  -0.0000178300000000, -0.0000061300000000,  0.0082617800000000 ]  - [  -0.0000176600000000,  0.0000058700000000,  0.0082444000000000 ]  - [  -0.0000055500000000,  0.0000002100000000,  0.0082527000000000 ]  - [  -0.0000073500000000,  0.0000002700000000,  0.0082527700000000 ]  - [  -0.0319557700000000,  0.0002089800000000,  0.0079037100000000 ]  - [   0.0160612900000000,  0.0000064800000000,  0.0075733700000000 ]  - [   0.0023204900000000, -0.0079563700000000,  0.0086249800000000 ]  - [   0.0022902000000000,  0.0079234100000000,  0.0065149500000000 ]  - [   0.0000132300000000, -0.0000080900000000, -0.0075788800000000 ]  - [   0.0000119500000000,  0.0000088500000000, -0.0076676900000000 ]  - [  -0.0000600300000000, -0.0000001600000000, -0.0076234400000000 ]  - [   0.0000271700000000, -0.0000007900000000, -0.0076229000000000 ]  - [   0.0015023300000000,  0.0024971100000000, -0.0012844300000000 ]  - [   0.0015216700000000, -0.0024761000000000,  0.0081847300000000 ]  - [   0.0031660400000000, -0.0000118600000000,  0.0034600600000000 ]  - [  -0.0027948300000000,  0.0000045300000000,  0.0034631100000000 ]  - [  -0.0000132300000000,  0.0000004000000000, -0.0034333600000000 ]  - [   0.0000113100000000,  0.0000000800000000, -0.0034313100000000 ]  - [   0.0000495700000000,  0.0000223400000000, -0.0032280900000000 ]  - [   0.0000491800000000, -0.0000215800000000, -0.0036363500000000 ]  - [   0.0000006300000000, -0.0000056000000000,  0.0075844300000000 ]  - [   0.0000006500000000,  0.0000056900000000,  0.0075836300000000 ]  - [  -0.0000152500000000,  0.0000001800000000,  0.0075841400000000 ]  - [   0.0000104200000000,  0.0000001500000000,  0.0075840300000000 ]  - [  -0.0002233300000000, -0.0000000900000000, -0.0075907700000000 ]  - [   0.0001709800000000,  0.0000012800000000, -0.0075785800000000 ]  - [   0.0005696700000000, -0.0004611600000000, -0.0066192400000000 ]  - [   0.0005716900000000,  0.0004558000000000, -0.0085364500000000 ]  - [   0.0000445900000000, -0.0000003400000000,  0.0034892200000000 ]  - [   0.0000408700000000, -0.0000000800000000,  0.0034894300000000 ]  - [   0.0000065200000000,  0.0000219100000000,  0.0035015400000000 ]  - [   0.0000063400000000, -0.0000221300000000,  0.0034771500000000 ]  - [   0.0000667600000000,  0.0000498900000000, -0.0034630600000000 ]  - [   0.0000660200000000, -0.0000481300000000, -0.0035154800000000 ]  - [  -0.0000006300000000, -0.0000005100000000, -0.0034892600000000 ]  - [  -0.0000185000000000, -0.0000007400000000, -0.0034896000000000 ]  - [   0.0000107100000000,  0.0000001100000000,  0.0076210100000000 ]  - [  -0.0000154500000000, -0.0000000700000000,  0.0076211200000000 ]  - [   0.0000007600000000,  0.0000059500000000,  0.0076362000000000 ]  - [   0.0000005300000000, -0.0000056400000000,  0.0076057500000000 ]  - [  -0.0000172000000000, -0.0000001900000000, -0.0075685400000000 ]  - [   0.0000081800000000, -0.0000000400000000, -0.0075687300000000 ]  - [   0.0000260900000000,  0.0000103600000000, -0.0075711600000000 ]  - [   0.0000262000000000, -0.0000104300000000, -0.0075658800000000 ]  - [  -0.0000053700000000, -0.0000001300000000,  0.0034302100000000 ]  - [  -0.0000042000000000, -0.0000001700000000,  0.0034301700000000 ]  - [   0.0000015300000000,  0.0000032500000000,  0.0034499300000000 ]  - [   0.0000014800000000, -0.0000033200000000,  0.0034104100000000 ]  - [  -0.0000058900000000,  0.0000004600000000, -0.0034646200000000 ]  - [  -0.0000034400000000,  0.0000003800000000, -0.0034647800000000 ]  - [   0.0000186300000000, -0.0000143000000000, -0.0034777100000000 ]  - [   0.0000185700000000,  0.0000139700000000, -0.0034514400000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000, -0.0044281500000000,  0.0024488100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0046465300000000 ]  - [  -0.0038348900000000,  0.0022140800000000,  0.0024488100000000 ]  - [   0.0038348900000000,  0.0022140800000000,  0.0024488100000000 ]  - [   0.0000000000000000, -0.0001566400000000,  0.0074937500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0071560800000000 ]  - [  -0.0001356600000000,  0.0000783200000000,  0.0074937500000000 ]  - [   0.0001356600000000,  0.0000783200000000,  0.0074937500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0087715000000000 ]  - [   0.0000000000000000,  0.0000312300000000, -0.0088562100000000 ]  - [  -0.0000270500000000, -0.0000156200000000, -0.0088562100000000 ]  - [   0.0000270500000000, -0.0000156200000000, -0.0088562100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0069231100000000 ]  - [   0.0000000000000000, -0.0009412600000000,  0.0072174900000000 ]  - [   0.0008151600000000,  0.0004706300000000,  0.0072174900000000 ]  - [  -0.0008151600000000,  0.0004706300000000,  0.0072174900000000 ]  - [  -0.0000042800000000, -0.0000024700000000, -0.0087819600000000 ]  - [   0.0000042800000000, -0.0000024700000000, -0.0087819600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0087907100000000 ]  - [   0.0000000000000000,  0.0000049400000000, -0.0087819600000000 ]  - [  -0.0000010900000000, -0.0000006300000000,  0.0077663600000000 ]  - [   0.0000010900000000, -0.0000006300000000,  0.0077663600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0077318600000000 ]  - [   0.0000000000000000,  0.0000012500000000,  0.0077663600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0312711000000000 ]  - [   0.0000000000000000, -0.0012188400000000,  0.0001202300000000 ]  - [   0.0010555500000000,  0.0006094200000000,  0.0001202300000000 ]  - [  -0.0010555500000000,  0.0006094200000000,  0.0001202300000000 ]  - [   0.0000444700000000,  0.0000256700000000, -0.0072126400000000 ]  - [  -0.0000444700000000,  0.0000256700000000, -0.0072126400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072906200000000 ]  - [   0.0000000000000000, -0.0000513500000000, -0.0072126400000000 ]  - [  -0.0046469300000000, -0.0026829100000000,  0.0101669100000000 ]  - [   0.0046469300000000, -0.0026829100000000,  0.0101669100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0049679000000000 ]  - [   0.0000000000000000,  0.0053658200000000,  0.0101669100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0031078400000000 ]  - [   0.0000000000000000,  0.0001045200000000, -0.0030175800000000 ]  - [  -0.0000905200000000, -0.0000522600000000, -0.0030175800000000 ]  - [   0.0000905200000000, -0.0000522600000000, -0.0030175800000000 ]  - [  -0.0000152400000000, -0.0000088000000000,  0.0078875200000000 ]  - [   0.0000152400000000, -0.0000088000000000,  0.0078875200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0078842300000000 ]  - [   0.0000000000000000,  0.0000175900000000,  0.0078875200000000 ]  - [   0.0000000000000000,  0.0011210000000000, -0.0051745100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0081382800000000 ]  - [   0.0009708100000000, -0.0005605000000000, -0.0051745100000000 ]  - [  -0.0009708100000000, -0.0005605000000000, -0.0051745100000000 ]  - [   0.0000000000000000,  0.0000198900000000,  0.0038284400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0038932100000000 ]  - [   0.0000172200000000, -0.0000099400000000,  0.0038284400000000 ]  - [  -0.0000172200000000, -0.0000099400000000,  0.0038284400000000 ]  - [  -0.0000504400000000, -0.0000291200000000, -0.0031351600000000 ]  - [   0.0000504400000000, -0.0000291200000000, -0.0031351600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0030673000000000 ]  - [   0.0000000000000000,  0.0000582400000000, -0.0031351600000000 ]  - [   0.0000000000000000, -0.0000004400000000,  0.0079232300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0079203700000000 ]  - [  -0.0000003900000000,  0.0000002200000000,  0.0079232300000000 ]  - [   0.0000003900000000,  0.0000002200000000,  0.0079232300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0073500400000000 ]  - [   0.0000000000000000,  0.0000026800000000, -0.0072975800000000 ]  - [  -0.0000023200000000, -0.0000013400000000, -0.0072975800000000 ]  - [   0.0000023200000000, -0.0000013400000000, -0.0072975800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0036869100000000 ]  - [   0.0000000000000000, -0.0000030000000000,  0.0036925600000000 ]  - [   0.0000026000000000,  0.0000015000000000,  0.0036925600000000 ]  - [  -0.0000026000000000,  0.0000015000000000,  0.0036925600000000 ]  - [   0.0000000000000000,  0.0000164200000000, -0.0032432900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0032089400000000 ]  - [   0.0000142200000000, -0.0000082100000000, -0.0032432900000000 ]  - [  -0.0000142200000000, -0.0000082100000000, -0.0032432900000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0047807100000000, -0.0191740900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0118698200000000 ]  - [   0.0041402200000000, -0.0023903600000000, -0.0191740900000000 ]  - [  -0.0041402200000000, -0.0023903600000000, -0.0191740900000000 ]  - [   0.0000000000000000,  0.0001565900000000,  0.0089822800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0093084300000000 ]  - [   0.0001356100000000, -0.0000782900000000,  0.0089822800000000 ]  - [  -0.0001356100000000, -0.0000782900000000,  0.0089822800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0077205100000000 ]  - [   0.0000000000000000, -0.0000318500000000, -0.0076360700000000 ]  - [   0.0000275800000000,  0.0000159200000000, -0.0076360700000000 ]  - [  -0.0000275800000000,  0.0000159200000000, -0.0076360700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0095519300000000 ]  - [   0.0000000000000000,  0.0009255600000000,  0.0092516900000000 ]  - [  -0.0008015600000000, -0.0004627800000000,  0.0092516900000000 ]  - [   0.0008015600000000, -0.0004627800000000,  0.0092516900000000 ]  - [   0.0000042800000000,  0.0000024700000000, -0.0076977700000000 ]  - [  -0.0000042800000000,  0.0000024700000000, -0.0076977700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0076892300000000 ]  - [   0.0000000000000000, -0.0000049400000000, -0.0076977700000000 ]  - [   0.0000011300000000,  0.0000006500000000,  0.0087339400000000 ]  - [  -0.0000011300000000,  0.0000006500000000,  0.0087339400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0087692400000000 ]  - [   0.0000000000000000, -0.0000013100000000,  0.0087339400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0472668300000000 ]  - [   0.0000000000000000,  0.0012173700000000,  0.0150130100000000 ]  - [  -0.0010542800000000, -0.0006086900000000,  0.0150130100000000 ]  - [   0.0010542800000000, -0.0006086900000000,  0.0150130100000000 ]  - [  -0.0000432200000000, -0.0000249500000000, -0.0080306300000000 ]  - [   0.0000432200000000, -0.0000249500000000, -0.0080306300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0079546300000000 ]  - [   0.0000000000000000,  0.0000499000000000, -0.0080306300000000 ]  - [   0.0047115000000000,  0.0027201900000000, -0.0033090100000000 ]  - [  -0.0047115000000000,  0.0027201900000000, -0.0033090100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0019672400000000 ]  - [   0.0000000000000000, -0.0054403800000000, -0.0033090100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0037567700000000 ]  - [   0.0000000000000000, -0.0001060700000000, -0.0038421800000000 ]  - [   0.0000918600000000,  0.0000530300000000, -0.0038421800000000 ]  - [  -0.0000918600000000,  0.0000530300000000, -0.0038421800000000 ]  - [   0.0000151800000000,  0.0000087700000000,  0.0072830100000000 ]  - [  -0.0000151800000000,  0.0000087700000000,  0.0072830100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072867200000000 ]  - [   0.0000000000000000, -0.0000175300000000,  0.0072830100000000 ]  - [   0.0000000000000000, -0.0010931800000000, -0.0099562700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0070413100000000 ]  - [  -0.0009467200000000,  0.0005465900000000, -0.0099562700000000 ]  - [   0.0009467200000000,  0.0005465900000000, -0.0099562700000000 ]  - [   0.0000000000000000, -0.0000200600000000,  0.0031534100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0030889600000000 ]  - [  -0.0000173700000000,  0.0000100300000000,  0.0031534100000000 ]  - [   0.0000173700000000,  0.0000100300000000,  0.0031534100000000 ]  - [   0.0000495800000000,  0.0000286200000000, -0.0038390400000000 ]  - [  -0.0000495800000000,  0.0000286200000000, -0.0038390400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0039095700000000 ]  - [   0.0000000000000000, -0.0000572400000000, -0.0038390400000000 ]  - [   0.0000000000000000,  0.0000009100000000,  0.0073199700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0073239300000000 ]  - [   0.0000007900000000, -0.0000004600000000,  0.0073199700000000 ]  - [  -0.0000007900000000, -0.0000004600000000,  0.0073199700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0077823800000000 ]  - [   0.0000000000000000, -0.0000029400000000, -0.0078357100000000 ]  - [   0.0000025500000000,  0.0000014700000000, -0.0078357100000000 ]  - [  -0.0000025500000000,  0.0000014700000000, -0.0078357100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0031761300000000 ]  - [   0.0000000000000000,  0.0000030500000000,  0.0031697600000000 ]  - [  -0.0000026400000000, -0.0000015200000000,  0.0031697600000000 ]  - [   0.0000026400000000, -0.0000015200000000,  0.0031697600000000 ]  - [   0.0000000000000000, -0.0000166500000000, -0.0036847100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0037199300000000 ]  - [  -0.0000144200000000,  0.0000083200000000, -0.0036847100000000 ]  - [   0.0000144200000000,  0.0000083200000000, -0.0036847100000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0031336000000000, -0.0014494400000000, -0.0148314400000000 ]  - [   0.0034101700000000,  0.0016460700000000, -0.0013523400000000 ]  - [   0.0005923500000000, -0.0000038000000000, -0.0082402700000000 ]  - [  -0.0003683700000000,  0.0000084800000000, -0.0082576700000000 ]  - [  -0.0001310300000000,  0.0000372400000000,  0.0081796900000000 ]  - [  -0.0001291800000000, -0.0000311700000000,  0.0082956200000000 ]  - [  -0.0000708500000000, -0.0000021400000000,  0.0082413700000000 ]  - [   0.0000627300000000, -0.0000057400000000,  0.0082283400000000 ]  - [   0.0000015800000000,  0.0000000200000000, -0.0082415900000000 ]  - [   0.0000017100000000,  0.0000002100000000, -0.0082444100000000 ]  - [  -0.0000009900000000, -0.0000001900000000, -0.0082433400000000 ]  - [   0.0000017900000000, -0.0000001000000000, -0.0082433600000000 ]  - [  -0.0000393000000000,  0.0000115100000000,  0.0080796700000000 ]  - [  -0.0000367900000000, -0.0000126100000000,  0.0084032600000000 ]  - [   0.0000165000000000,  0.0000001900000000,  0.0082421700000000 ]  - [  -0.0000589300000000,  0.0000015300000000,  0.0082433300000000 ]  - [  -0.0000418300000000,  0.0000003300000000, -0.0082377400000000 ]  - [  -0.0000061000000000,  0.0000003000000000, -0.0082378600000000 ]  - [   0.0000004600000000,  0.0000033300000000, -0.0082436600000000 ]  - [   0.0000006800000000, -0.0000043600000000, -0.0082322500000000 ]  - [  -0.0000089300000000,  0.0000001000000000,  0.0082518600000000 ]  - [  -0.0000121900000000,  0.0000001200000000,  0.0082519800000000 ]  - [  -0.0000158900000000, -0.0000021100000000,  0.0082722000000000 ]  - [  -0.0000158700000000,  0.0000021500000000,  0.0082321200000000 ]  - [   0.0015212900000000,  0.0024774600000000,  0.0029019900000000 ]  - [   0.0015022600000000, -0.0024955200000000,  0.0122601700000000 ]  - [   0.0031655500000000,  0.0000110100000000,  0.0075706900000000 ]  - [  -0.0027948700000000, -0.0000049200000000,  0.0075684500000000 ]  - [  -0.0000133200000000,  0.0000005000000000, -0.0076231100000000 ]  - [   0.0000113900000000, -0.0000018200000000, -0.0076218000000000 ]  - [   0.0000511500000000,  0.0000223300000000, -0.0077140900000000 ]  - [   0.0000475700000000, -0.0000214500000000, -0.0075307100000000 ]  - [  -0.0324089800000000, -0.0002112200000000,  0.0031323700000000 ]  - [   0.0165962600000000, -0.0000096000000000,  0.0034544800000000 ]  - [   0.0022901500000000, -0.0082305800000000,  0.0050665500000000 ]  - [   0.0023161300000000,  0.0082695100000000,  0.0018539800000000 ]  - [   0.0005003900000000,  0.0003791700000000, -0.0025620000000000 ]  - [   0.0005007800000000, -0.0003822800000000, -0.0043069100000000 ]  - [   0.0002268500000000,  0.0000001100000000, -0.0034338400000000 ]  - [  -0.0001588100000000, -0.0000025500000000, -0.0034275200000000 ]  - [  -0.0000057500000000,  0.0000002200000000,  0.0075845200000000 ]  - [  -0.0000044900000000,  0.0000000900000000,  0.0075848100000000 ]  - [   0.0000012800000000,  0.0000032800000000,  0.0075874000000000 ]  - [   0.0000010500000000, -0.0000032500000000,  0.0075819400000000 ]  - [   0.0000662500000000, -0.0000487000000000, -0.0075346200000000 ]  - [   0.0000667000000000,  0.0000494200000000, -0.0076345400000000 ]  - [  -0.0000185700000000, -0.0000005900000000, -0.0075844900000000 ]  - [  -0.0000003300000000, -0.0000000600000000, -0.0075825700000000 ]  - [   0.0000032000000000,  0.0000074100000000,  0.0034887400000000 ]  - [   0.0000031800000000, -0.0000080200000000,  0.0034907300000000 ]  - [   0.0000165300000000, -0.0000000700000000,  0.0034897700000000 ]  - [  -0.0000143700000000, -0.0000000500000000,  0.0034895900000000 ]  - [   0.0000331400000000,  0.0000001600000000, -0.0034886300000000 ]  - [  -0.0000339900000000, -0.0000001000000000, -0.0034886600000000 ]  - [   0.0000312000000000,  0.0000377800000000, -0.0034993400000000 ]  - [   0.0000308800000000, -0.0000373200000000, -0.0034780500000000 ]  - [   0.0000061700000000,  0.0000219900000000,  0.0076396700000000 ]  - [   0.0000061000000000, -0.0000219400000000,  0.0076050300000000 ]  - [   0.0000441500000000,  0.0000002000000000,  0.0076226300000000 ]  - [   0.0000406600000000, -0.0000002500000000,  0.0076222200000000 ]  - [   0.0000190000000000,  0.0000141300000000, -0.0075819500000000 ]  - [   0.0000183100000000, -0.0000148100000000, -0.0075535100000000 ]  - [  -0.0000031600000000,  0.0000004100000000, -0.0075677900000000 ]  - [  -0.0000064400000000, -0.0000001000000000, -0.0075674300000000 ]  - [   0.0000032400000000, -0.0000077700000000,  0.0034532100000000 ]  - [   0.0000032300000000,  0.0000075900000000,  0.0034085700000000 ]  - [  -0.0000144300000000, -0.0000001000000000,  0.0034308800000000 ]  - [   0.0000165300000000, -0.0000000600000000,  0.0034309800000000 ]  - [   0.0000276900000000, -0.0000257400000000, -0.0034713700000000 ]  - [   0.0000268800000000,  0.0000261300000000, -0.0034557000000000 ]  - [  -0.0000162300000000,  0.0000002700000000, -0.0034627900000000 ]  - [   0.0000132700000000, -0.0000002400000000, -0.0034636200000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0044117500000000,  0.0025471300000000,  0.0027719200000000 ]  - [   0.0044117500000000,  0.0025471300000000,  0.0027719200000000 ]  - [   0.0000000000000000, -0.0050942500000000,  0.0027719200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0049595900000000 ]  - [  -0.0003950900000000,  0.0002281000000000,  0.0074957200000000 ]  - [   0.0003950900000000,  0.0002281000000000,  0.0074957200000000 ]  - [   0.0000000000000000, -0.0004562100000000,  0.0074957200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0061683500000000 ]  - [   0.0000099000000000,  0.0000057200000000, -0.0087304000000000 ]  - [  -0.0000099000000000,  0.0000057200000000, -0.0087304000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0087180800000000 ]  - [   0.0000000000000000, -0.0000114300000000, -0.0087304000000000 ]  - [   0.0000566300000000,  0.0000326900000000,  0.0074315800000000 ]  - [  -0.0000566300000000,  0.0000326900000000,  0.0074315800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0077107300000000 ]  - [   0.0000000000000000, -0.0000653900000000,  0.0074315800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0088056100000000 ]  - [   0.0000000000000000,  0.0000296400000000, -0.0088109100000000 ]  - [  -0.0000256600000000, -0.0000148200000000, -0.0088109100000000 ]  - [   0.0000256600000000, -0.0000148200000000, -0.0088109100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0078214600000000 ]  - [   0.0000000000000000, -0.0000227900000000,  0.0077886500000000 ]  - [   0.0000197400000000,  0.0000114000000000,  0.0077886500000000 ]  - [  -0.0000197400000000,  0.0000114000000000,  0.0077886500000000 ]  - [  -0.0047714700000000, -0.0027548100000000,  0.0143518300000000 ]  - [   0.0047714700000000, -0.0027548100000000,  0.0143518300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0090750700000000 ]  - [   0.0000000000000000,  0.0055096200000000,  0.0143518300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072928300000000 ]  - [   0.0000000000000000, -0.0002312800000000, -0.0072087600000000 ]  - [   0.0002002900000000,  0.0001156400000000, -0.0072087600000000 ]  - [  -0.0002002900000000,  0.0001156400000000, -0.0072087600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0368135200000000 ]  - [   0.0000000000000000, -0.0018609500000000, -0.0038639200000000 ]  - [   0.0016116300000000,  0.0009304800000000, -0.0038639200000000 ]  - [  -0.0016116300000000,  0.0009304800000000, -0.0038639200000000 ]  - [   0.0008652700000000,  0.0004995600000000, -0.0010783000000000 ]  - [  -0.0008652700000000,  0.0004995600000000, -0.0010783000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0036477300000000 ]  - [   0.0000000000000000, -0.0009991200000000, -0.0010783000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0078291700000000 ]  - [   0.0000000000000000, -0.0000245400000000,  0.0078361600000000 ]  - [   0.0000212500000000,  0.0000122700000000,  0.0078361600000000 ]  - [  -0.0000212500000000,  0.0000122700000000,  0.0078361600000000 ]  - [  -0.0000309100000000,  0.0000178500000000, -0.0072263200000000 ]  - [   0.0000309100000000,  0.0000178500000000, -0.0072263200000000 ]  - [   0.0000000000000000, -0.0000356900000000, -0.0072263200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0071559000000000 ]  - [  -0.0000216800000000,  0.0000125200000000,  0.0037481300000000 ]  - [   0.0000216800000000,  0.0000125200000000,  0.0037481300000000 ]  - [   0.0000000000000000, -0.0000250400000000,  0.0037481300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0037280100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0032009300000000 ]  - [   0.0000000000000000,  0.0000173200000000, -0.0031655500000000 ]  - [  -0.0000150000000000, -0.0000086600000000, -0.0031655500000000 ]  - [   0.0000150000000000, -0.0000086600000000, -0.0031655500000000 ]  - [   0.0000119900000000, -0.0000069200000000,  0.0079473900000000 ]  - [  -0.0000119900000000, -0.0000069200000000,  0.0079473900000000 ]  - [   0.0000000000000000,  0.0000138400000000,  0.0079473900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0080112600000000 ]  - [   0.0000131600000000,  0.0000076000000000, -0.0073576300000000 ]  - [  -0.0000131600000000,  0.0000076000000000, -0.0073576300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0073223000000000 ]  - [   0.0000000000000000, -0.0000152000000000, -0.0073576300000000 ]  - [   0.0000010400000000,  0.0000006000000000,  0.0036993500000000 ]  - [  -0.0000010400000000,  0.0000006000000000,  0.0036993500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0036783000000000 ]  - [   0.0000000000000000, -0.0000012100000000,  0.0036993500000000 ]  - [  -0.0000079400000000,  0.0000045900000000, -0.0032446400000000 ]  - [   0.0000079400000000,  0.0000045900000000, -0.0032446400000000 ]  - [   0.0000000000000000, -0.0000091700000000, -0.0032446400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0032587500000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0040991600000000, -0.0023666500000000, -0.0190622800000000 ]  - [  -0.0040991600000000, -0.0023666500000000, -0.0190622800000000 ]  - [   0.0000000000000000,  0.0047333100000000, -0.0190622800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0115379500000000 ]  - [   0.0004013600000000, -0.0002317200000000,  0.0089838400000000 ]  - [  -0.0004013600000000, -0.0002317200000000,  0.0089838400000000 ]  - [   0.0000000000000000,  0.0004634500000000,  0.0089838400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0103433300000000 ]  - [  -0.0000095700000000, -0.0000055200000000, -0.0077441900000000 ]  - [   0.0000095700000000, -0.0000055200000000, -0.0077441900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0077559100000000 ]  - [   0.0000000000000000,  0.0000110500000000, -0.0077441900000000 ]  - [  -0.0000622500000000, -0.0000359400000000,  0.0090576700000000 ]  - [   0.0000622500000000, -0.0000359400000000,  0.0090576700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0087782000000000 ]  - [   0.0000000000000000,  0.0000718700000000,  0.0090576700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0076613500000000 ]  - [   0.0000000000000000, -0.0000300200000000, -0.0076570500000000 ]  - [   0.0000260000000000,  0.0000150100000000, -0.0076570500000000 ]  - [  -0.0000260000000000,  0.0000150100000000, -0.0076570500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0086835400000000 ]  - [   0.0000000000000000,  0.0000225700000000,  0.0087154200000000 ]  - [  -0.0000195500000000, -0.0000112900000000,  0.0087154200000000 ]  - [   0.0000195500000000, -0.0000112900000000,  0.0087154200000000 ]  - [   0.0047026400000000,  0.0027150700000000,  0.0008658700000000 ]  - [  -0.0047026400000000,  0.0027150700000000,  0.0008658700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0060617900000000 ]  - [   0.0000000000000000, -0.0054301400000000,  0.0008658700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0079528300000000 ]  - [   0.0000000000000000,  0.0002396100000000, -0.0080436800000000 ]  - [  -0.0002075100000000, -0.0001198000000000, -0.0080436800000000 ]  - [   0.0002075100000000, -0.0001198000000000, -0.0080436800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0429517300000000 ]  - [   0.0000000000000000,  0.0018541300000000,  0.0108052200000000 ]  - [  -0.0016057200000000, -0.0009270600000000,  0.0108052200000000 ]  - [   0.0016057200000000, -0.0009270600000000,  0.0108052200000000 ]  - [  -0.0008800000000000, -0.0005080700000000, -0.0058305300000000 ]  - [   0.0008800000000000, -0.0005080700000000, -0.0058305300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0032178500000000 ]  - [   0.0000000000000000,  0.0010161400000000, -0.0058305300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0073282200000000 ]  - [   0.0000000000000000,  0.0000196900000000,  0.0073239200000000 ]  - [  -0.0000170500000000, -0.0000098400000000,  0.0073239200000000 ]  - [   0.0000170500000000, -0.0000098400000000,  0.0073239200000000 ]  - [   0.0000234400000000, -0.0000135400000000, -0.0079318600000000 ]  - [  -0.0000234400000000, -0.0000135400000000, -0.0079318600000000 ]  - [   0.0000000000000000,  0.0000270700000000, -0.0079318600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0079970400000000 ]  - [   0.0000241100000000, -0.0000139200000000,  0.0032321000000000 ]  - [  -0.0000241100000000, -0.0000139200000000,  0.0032321000000000 ]  - [   0.0000000000000000,  0.0000278400000000,  0.0032321000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0032543300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0037811400000000 ]  - [   0.0000000000000000, -0.0000100400000000, -0.0038208000000000 ]  - [   0.0000087000000000,  0.0000050200000000, -0.0038208000000000 ]  - [  -0.0000087000000000,  0.0000050200000000, -0.0038208000000000 ]  - [  -0.0000125300000000,  0.0000072400000000,  0.0072819700000000 ]  - [   0.0000125300000000,  0.0000072400000000,  0.0072819700000000 ]  - [   0.0000000000000000, -0.0000144700000000,  0.0072819700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072167700000000 ]  - [  -0.0000128100000000, -0.0000074000000000, -0.0077862500000000 ]  - [   0.0000128100000000, -0.0000074000000000, -0.0077862500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0078203200000000 ]  - [   0.0000000000000000,  0.0000148000000000, -0.0077862500000000 ]  - [  -0.0000011300000000, -0.0000006500000000,  0.0031642100000000 ]  - [   0.0000011300000000, -0.0000006500000000,  0.0031642100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0031851500000000 ]  - [   0.0000000000000000,  0.0000013100000000,  0.0031642100000000 ]  - [   0.0000078300000000, -0.0000045200000000, -0.0036884000000000 ]  - [  -0.0000078300000000, -0.0000045200000000, -0.0036884000000000 ]  - [   0.0000000000000000,  0.0000090400000000, -0.0036884000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0036742000000000 ]