# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8425473f-df91-44f4-bdb9-35c44ac29fb1/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 Ti6Tl5AgSe27 / P31c (159) / materials id 570021](https://mdr.nims.go.jp/datasets/64a0a764-7058-4a75-83fa-47f9155ae2ed) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.896234120000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.448117050000000, 11.168466360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.637898880000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.647002980000000, 0.665146070000000, 0.103485300000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.016986420000000, 0.342363740000000, 0.364188890000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.334853930000000, 0.981856910000000, 0.103485300000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.325377310000000, 0.983013580000000, 0.364188890000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.342363740000000, 0.016986420000000, 0.864188890000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.018143090000000, 0.352997020000000, 0.103485300000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.665146070000000, 0.647002980000000, 0.603485300000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.674622690000000, 0.657636260000000, 0.864188890000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.657636260000000, 0.674622690000000, 0.364188890000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.983013580000000, 0.325377310000000, 0.864188890000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.981856910000000, 0.334853930000000, 0.603485300000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.352997020000000, 0.018143090000000, 0.603485300000000 ] mass: 47.867000 - symbol: Tl # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434362830000000 ] mass: 204.383300 - symbol: Tl # 14 coordinates: [ 0.314101230000000, 0.372068410000000, 0.227704010000000 ] mass: 204.383300 - symbol: Tl # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562108160000000 ] mass: 204.383300 - symbol: Tl # 16 coordinates: [ 0.942032810000000, 0.627931590000000, 0.727704010000000 ] mass: 204.383300 - symbol: Tl # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062108160000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.627931590000000, 0.942032810000000, 0.227704010000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.685898770000000, 0.057967190000000, 0.727704010000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.934362830000000 ] mass: 204.383300 - symbol: Tl # 21 coordinates: [ 0.372068410000000, 0.314101230000000, 0.727704010000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.057967190000000, 0.685898770000000, 0.227704010000000 ] mass: 204.383300 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982236840000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482236840000000 ] mass: 107.868200 - symbol: Se # 25 coordinates: [ 0.426187810000000, 0.869947080000000, 0.607252390000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.685636020000000, 0.799358540000000, 0.732888010000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.211412740000000, 0.109425190000000, 0.876940760000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.651514170000000, 0.814029590000000, 0.983767590000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.200641460000000, 0.886277480000000, 0.732888010000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.898012440000000, 0.788587260000000, 0.876940760000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.890574810000000, 0.101987560000000, 0.876940760000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.799358540000000, 0.685636020000000, 0.232888010000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.169177650000000, 0.369844480000000, 0.491908940000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.489799000000000, 0.149620900000000, 0.737575770000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.308645610000000, 0.807188890000000, 0.822180440000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.814029590000000, 0.651514170000000, 0.483767590000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.837484580000000, 0.185970410000000, 0.483767590000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.850379100000000, 0.340178100000000, 0.737575770000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.886216470000000, 0.806551490000000, 0.611131180000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.348485830000000, 0.162515420000000, 0.483767590000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.193448510000000, 0.079664980000000, 0.611131180000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.830822350000000, 0.200666840000000, 0.991908940000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.691354390000000, 0.498543260000000, 0.322180440000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.869947080000000, 0.426187810000000, 0.107252390000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.513476830000000, 0.496167020000000, 0.478734090000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.788587260000000, 0.898012440000000, 0.376940760000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.113722520000000, 0.314363980000000, 0.732888010000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.573812190000000, 0.443759280000000, 0.107252390000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.109425190000000, 0.211412740000000, 0.376940760000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.501456740000000, 0.192811110000000, 0.322180440000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.886277480000000, 0.200641460000000, 0.232888010000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.185970410000000, 0.837484580000000, 0.983767590000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.113783530000000, 0.920335020000000, 0.111131180000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.149620900000000, 0.489799000000000, 0.237575770000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.807188890000000, 0.308645610000000, 0.322180440000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.079664980000000, 0.193448510000000, 0.111131180000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.101987560000000, 0.890574810000000, 0.376940760000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.799333160000000, 0.630155520000000, 0.991908940000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.498543260000000, 0.691354390000000, 0.822180440000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.443759280000000, 0.573812190000000, 0.607252390000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.340178100000000, 0.850379100000000, 0.237575770000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.982690200000000, 0.486523170000000, 0.478734090000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.496167020000000, 0.513476830000000, 0.978734090000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.314363980000000, 0.113722520000000, 0.232888010000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.556240720000000, 0.130052920000000, 0.107252390000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.369844480000000, 0.169177650000000, 0.991908940000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.486523170000000, 0.982690200000000, 0.978734090000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.130052920000000, 0.556240720000000, 0.607252390000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.017309800000000, 0.503832980000000, 0.978734090000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.630155520000000, 0.799333160000000, 0.491908940000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.192811110000000, 0.501456740000000, 0.822180440000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.200666840000000, 0.830822350000000, 0.491908940000000 ] mass: 78.960000 - symbol: Se # 73 coordinates: [ 0.806551490000000, 0.886216470000000, 0.111131180000000 ] mass: 78.960000 - symbol: Se # 74 coordinates: [ 0.510201000000000, 0.659821900000000, 0.237575770000000 ] mass: 78.960000 - symbol: Se # 75 coordinates: [ 0.659821900000000, 0.510201000000000, 0.737575770000000 ] mass: 78.960000 - symbol: Se # 76 coordinates: [ 0.503832980000000, 0.017309800000000, 0.478734090000000 ] mass: 78.960000 - symbol: Se # 77 coordinates: [ 0.162515420000000, 0.348485830000000, 0.983767590000000 ] mass: 78.960000 - symbol: Se # 78 coordinates: [ 0.920335020000000, 0.113783530000000, 0.611131180000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.077542016583675, 0.044768904082958, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.089537808304774, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073325078063638 ] # c*unit_cell: lattice: - [ 12.896234120000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.448117050000000, 11.168466360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.637898880000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.647002980000000, 0.665146070000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.016986420000000, 0.342363740000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.334853930000000, 0.981856910000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.325377310000000, 0.983013580000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.342363740000000, 0.016986420000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.018143090000000, 0.352997020000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.665146070000000, 0.647002980000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.674622690000000, 0.657636260000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.657636260000000, 0.674622690000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.983013580000000, 0.325377310000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.981856910000000, 0.334853930000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.352997020000000, 0.018143090000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 12 - symbol: Tl # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434362830000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.314101230000000, 0.372068410000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562108160000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.942032810000000, 0.627931590000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062108160000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.627931590000000, 0.942032810000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.685898770000000, 0.057967190000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.934362830000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.372068410000000, 0.314101230000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.057967190000000, 0.685898770000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982236840000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482236840000000 ] mass: 107.868200 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.426187810000000, 0.869947080000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.685636020000000, 0.799358540000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.211412740000000, 0.109425190000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.651514170000000, 0.814029590000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.200641460000000, 0.886277480000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.898012440000000, 0.788587260000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.890574810000000, 0.101987560000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.799358540000000, 0.685636020000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.169177650000000, 0.369844480000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.489799000000000, 0.149620900000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.308645610000000, 0.807188890000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.814029590000000, 0.651514170000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.837484580000000, 0.185970410000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.850379100000000, 0.340178100000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.886216470000000, 0.806551490000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.348485830000000, 0.162515420000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.193448510000000, 0.079664980000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.830822350000000, 0.200666840000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.691354390000000, 0.498543260000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.869947080000000, 0.426187810000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.513476830000000, 0.496167020000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.788587260000000, 0.898012440000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.113722520000000, 0.314363980000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.573812190000000, 0.443759280000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.109425190000000, 0.211412740000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.501456740000000, 0.192811110000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.886277480000000, 0.200641460000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.185970410000000, 0.837484580000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.113783530000000, 0.920335020000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.149620900000000, 0.489799000000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.807188890000000, 0.308645610000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.079664980000000, 0.193448510000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.101987560000000, 0.890574810000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.799333160000000, 0.630155520000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.498543260000000, 0.691354390000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.443759280000000, 0.573812190000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.340178100000000, 0.850379100000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.982690200000000, 0.486523170000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.496167020000000, 0.513476830000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.314363980000000, 0.113722520000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.556240720000000, 0.130052920000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.369844480000000, 0.169177650000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.486523170000000, 0.982690200000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.130052920000000, 0.556240720000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.017309800000000, 0.503832980000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.630155520000000, 0.799333160000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.192811110000000, 0.501456740000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.200666840000000, 0.830822350000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.806551490000000, 0.886216470000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.510201000000000, 0.659821900000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 74 - symbol: Se # 75 coordinates: [ 0.659821900000000, 0.510201000000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.503832980000000, 0.017309800000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.162515420000000, 0.348485830000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.920335020000000, 0.113783530000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 78supercell: lattice: - [ 12.896234120000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.448117050000000, 11.168466360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.637898880000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.647002980000000, 0.665146070000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.016986420000000, 0.342363740000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.334853930000000, 0.981856910000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.325377310000000, 0.983013580000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.342363740000000, 0.016986420000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.018143090000000, 0.352997020000000, 0.103485300000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.665146070000000, 0.647002980000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.674622690000000, 0.657636260000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.657636260000000, 0.674622690000000, 0.364188890000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.983013580000000, 0.325377310000000, 0.864188890000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.981856910000000, 0.334853930000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.352997020000000, 0.018143090000000, 0.603485300000000 ] mass: 47.867000 reduced_to: 12 - symbol: Tl # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434362830000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.314101230000000, 0.372068410000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562108160000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.942032810000000, 0.627931590000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062108160000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.627931590000000, 0.942032810000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.685898770000000, 0.057967190000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.934362830000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.372068410000000, 0.314101230000000, 0.727704010000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.057967190000000, 0.685898770000000, 0.227704010000000 ] mass: 204.383300 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982236840000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482236840000000 ] mass: 107.868200 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.426187810000000, 0.869947080000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.685636020000000, 0.799358540000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.211412740000000, 0.109425190000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.651514170000000, 0.814029590000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.200641460000000, 0.886277480000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.898012440000000, 0.788587260000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.890574810000000, 0.101987560000000, 0.876940760000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.799358540000000, 0.685636020000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.169177650000000, 0.369844480000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.489799000000000, 0.149620900000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.308645610000000, 0.807188890000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.814029590000000, 0.651514170000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.837484580000000, 0.185970410000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.850379100000000, 0.340178100000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.886216470000000, 0.806551490000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.348485830000000, 0.162515420000000, 0.483767590000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.193448510000000, 0.079664980000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.830822350000000, 0.200666840000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.691354390000000, 0.498543260000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.869947080000000, 0.426187810000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.513476830000000, 0.496167020000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.788587260000000, 0.898012440000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.113722520000000, 0.314363980000000, 0.732888010000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.573812190000000, 0.443759280000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.109425190000000, 0.211412740000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.501456740000000, 0.192811110000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.886277480000000, 0.200641460000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.185970410000000, 0.837484580000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.113783530000000, 0.920335020000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.149620900000000, 0.489799000000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.807188890000000, 0.308645610000000, 0.322180440000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.079664980000000, 0.193448510000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.101987560000000, 0.890574810000000, 0.376940760000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.799333160000000, 0.630155520000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.498543260000000, 0.691354390000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.443759280000000, 0.573812190000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.340178100000000, 0.850379100000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.982690200000000, 0.486523170000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.496167020000000, 0.513476830000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.314363980000000, 0.113722520000000, 0.232888010000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.556240720000000, 0.130052920000000, 0.107252390000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.369844480000000, 0.169177650000000, 0.991908940000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.486523170000000, 0.982690200000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.130052920000000, 0.556240720000000, 0.607252390000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.017309800000000, 0.503832980000000, 0.978734090000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.630155520000000, 0.799333160000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.192811110000000, 0.501456740000000, 0.822180440000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.200666840000000, 0.830822350000000, 0.491908940000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.806551490000000, 0.886216470000000, 0.111131180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.510201000000000, 0.659821900000000, 0.237575770000000 ] mass: 78.960000 reduced_to: 74 - symbol: Se # 75 coordinates: [ 0.659821900000000, 0.510201000000000, 0.737575770000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.503832980000000, 0.017309800000000, 0.478734090000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.162515420000000, 0.348485830000000, 0.983767590000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.920335020000000, 0.113783530000000, 0.611131180000000 ] mass: 78.960000 reduced_to: 78displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1052625100000000, 0.0055224400000000, -0.0238709600000000 ] - [ 0.0000728500000000, -0.0000158100000000, -0.0005552200000000 ] - [ 0.0002586900000000, -0.0002617000000000, 0.0004673500000000 ] - [ -0.0000256900000000, 0.0000266000000000, -0.0005079100000000 ] - [ 0.0000090800000000, -0.0001047600000000, -0.0004714300000000 ] - [ 0.0007750800000000, -0.0000347000000000, 0.0005216700000000 ] - [ -0.0004162700000000, 0.0014598800000000, -0.0016820800000000 ] - [ -0.0055060100000000, -0.0004526900000000, -0.0067462100000000 ] - [ -0.0158859900000000, -0.0015856000000000, -0.0064188400000000 ] - [ 0.0002835000000000, 0.0001847200000000, -0.0005284200000000 ] - [ 0.0004141100000000, -0.0000739900000000, -0.0000665900000000 ] - [ -0.0003301900000000, -0.0002003100000000, -0.0001103500000000 ] - [ 0.0011764000000000, -0.0000138900000000, -0.0013761700000000 ] - [ 0.0001656300000000, 0.0023544700000000, -0.0004848600000000 ] - [ -0.0000420600000000, 0.0001590000000000, -0.0001241700000000 ] - [ 0.0002888000000000, 0.0001082300000000, -0.0010691700000000 ] - [ 0.0039748000000000, -0.0001307000000000, 0.0016071200000000 ] - [ -0.0003432200000000, -0.0040025400000000, -0.0001160300000000 ] - [ 0.0001289000000000, -0.0000428900000000, -0.0005963700000000 ] - [ -0.0003354500000000, -0.0010698700000000, 0.0003405200000000 ] - [ -0.0001028500000000, 0.0001213900000000, -0.0003157300000000 ] - [ 0.0003344500000000, 0.0002077400000000, -0.0003267400000000 ] - [ 0.0003111500000000, 0.0004707000000000, -0.0002472200000000 ] - [ -0.0002368000000000, -0.0000012100000000, -0.0005034300000000 ] - [ -0.0001706400000000, 0.0003843000000000, -0.0001347300000000 ] - [ 0.0005861500000000, -0.0008428900000000, 0.0004899000000000 ] - [ -0.0003176300000000, 0.0002562800000000, 0.0006077500000000 ] - [ 0.0111435000000000, -0.0144643600000000, 0.0164754600000000 ] - [ 0.0005265900000000, -0.0000508700000000, 0.0002137300000000 ] - [ 0.0003831300000000, 0.0017875600000000, 0.0008016100000000 ] - [ -0.0001437300000000, -0.0004324800000000, 0.0007991500000000 ] - [ 0.0317977800000000, 0.0054143400000000, 0.0243016800000000 ] - [ 0.0001293400000000, -0.0000389700000000, -0.0000961000000000 ] - [ -0.0000597400000000, 0.0001433300000000, 0.0003347000000000 ] - [ -0.0003792400000000, 0.0005776300000000, 0.0001959100000000 ] - [ 0.0019129200000000, -0.0006741100000000, 0.0003532200000000 ] - [ 0.0000549000000000, -0.0004440200000000, -0.0000146800000000 ] - [ -0.0002045200000000, -0.0002121900000000, 0.0002384500000000 ] - [ -0.0006354600000000, 0.0002607400000000, 0.0002820900000000 ] - [ -0.0003726300000000, 0.0002154400000000, -0.0000179800000000 ] - [ 0.0000727900000000, -0.0005583500000000, 0.0002216800000000 ] - [ -0.0002579900000000, -0.0004742800000000, -0.0002533100000000 ] - [ 0.0003357300000000, -0.0027615900000000, 0.0023976200000000 ] - [ -0.0007048400000000, 0.0002037100000000, -0.0000131300000000 ] - [ 0.0009577300000000, -0.0003904200000000, 0.0014902500000000 ] - [ 0.0003787700000000, 0.0020288800000000, 0.0014520800000000 ] - [ -0.0002085400000000, 0.0004334600000000, 0.0002241000000000 ] - [ 0.0079932200000000, -0.0084308500000000, 0.0001992600000000 ] - [ 0.0004077600000000, 0.0000997100000000, 0.0005693700000000 ] - [ -0.0002373800000000, -0.0005376900000000, -0.0000751000000000 ] - [ -0.0000806900000000, 0.0006191500000000, 0.0002064100000000 ] - [ -0.0000827500000000, -0.0002679900000000, -0.0003882500000000 ] - [ -0.0006236400000000, 0.0004507800000000, 0.0001992700000000 ] - [ -0.0000277800000000, -0.0003108500000000, -0.0000190000000000 ] - [ 0.0004708600000000, 0.0000080400000000, -0.0001046300000000 ] - [ -0.0007874800000000, 0.0001319200000000, -0.0000907300000000 ] - [ 0.0000161700000000, -0.0001680100000000, 0.0007116300000000 ] - [ 0.0212960400000000, -0.0039169100000000, -0.0088188200000000 ] - [ 0.0018664200000000, 0.0000527900000000, 0.0019180000000000 ] - [ 0.0005152900000000, 0.0001654700000000, -0.0004287700000000 ] - [ -0.0003208600000000, 0.0003950900000000, -0.0000141800000000 ] - [ 0.0000679300000000, -0.0001877200000000, 0.0002461700000000 ] - [ 0.0061772100000000, 0.0080465600000000, 0.0086914500000000 ] - [ 0.0004933300000000, 0.0002664700000000, 0.0003787300000000 ] - [ -0.0002246700000000, -0.0002349000000000, -0.0006557600000000 ] - [ -0.0000412900000000, 0.0003143900000000, -0.0000282100000000 ] - [ -0.0002126800000000, -0.0000924000000000, 0.0002939100000000 ] - [ -0.0002271100000000, -0.0004217400000000, -0.0000942800000000 ] - [ 0.0004200300000000, -0.0001126200000000, -0.0001303500000000 ] - [ 0.0011908000000000, 0.0005057500000000, 0.0005343900000000 ] - [ -0.0004338200000000, -0.0004801900000000, 0.0000641500000000 ] - [ -0.0001797800000000, -0.0001756400000000, -0.0002085300000000 ] - [ 0.0096285900000000, 0.0097413200000000, -0.0012133500000000 ] - [ 0.0271838700000000, 0.0011874600000000, -0.0117657200000000 ] - [ 0.0007494500000000, 0.0002282000000000, 0.0020608300000000 ] - [ -0.0002082500000000, 0.0000076600000000, 0.0003948500000000 ] - [ 0.0003009700000000, -0.0001992600000000, 0.0001680600000000 ] - [ 0.0003794800000000, 0.0003303700000000, 0.0002310300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1056062900000000, -0.0053421100000000, 0.0233476300000000 ] - [ -0.0001559800000000, -0.0002758300000000, -0.0002465000000000 ] - [ -0.0007548600000000, 0.0005618400000000, -0.0001489100000000 ] - [ -0.0001784000000000, 0.0002013700000000, -0.0002963500000000 ] - [ -0.0002160500000000, -0.0001125000000000, -0.0003319300000000 ] - [ -0.0007865500000000, -0.0005391800000000, -0.0001989500000000 ] - [ 0.0004142500000000, -0.0008917700000000, 0.0020185000000000 ] - [ 0.0052588900000000, 0.0007853900000000, 0.0059921000000000 ] - [ 0.0162375600000000, 0.0016485800000000, 0.0055733000000000 ] - [ 0.0000043600000000, -0.0002445500000000, -0.0002799900000000 ] - [ 0.0000881300000000, -0.0002118500000000, 0.0004012100000000 ] - [ -0.0001596000000000, -0.0001033000000000, 0.0004402100000000 ] - [ -0.0011678200000000, 0.0000133200000000, 0.0013081900000000 ] - [ -0.0002132300000000, -0.0026896400000000, -0.0005700400000000 ] - [ 0.0000405500000000, -0.0001561800000000, 0.0002446000000000 ] - [ -0.0003352900000000, 0.0002064500000000, 0.0000110300000000 ] - [ -0.0040119000000000, 0.0001337600000000, -0.0014984800000000 ] - [ 0.0006337400000000, 0.0041535800000000, -0.0009435400000000 ] - [ 0.0001685200000000, -0.0000759400000000, -0.0004612600000000 ] - [ 0.0003324600000000, 0.0010703500000000, -0.0003970600000000 ] - [ -0.0001476500000000, -0.0003173000000000, -0.0007392400000000 ] - [ -0.0005807800000000, -0.0000055100000000, -0.0007273100000000 ] - [ -0.0003078000000000, -0.0004557600000000, -0.0003947300000000 ] - [ 0.0002348500000000, -0.0000028100000000, -0.0001385700000000 ] - [ -0.0001918800000000, 0.0000175200000000, -0.0002593800000000 ] - [ -0.0011563100000000, 0.0001677400000000, -0.0000592400000000 ] - [ 0.0001136600000000, 0.0001562300000000, 0.0006157700000000 ] - [ -0.0111347300000000, 0.0155054500000000, -0.0169213300000000 ] - [ 0.0003429700000000, -0.0001020700000000, 0.0002219500000000 ] - [ 0.0001282500000000, -0.0018195800000000, 0.0003988300000000 ] - [ -0.0001244100000000, 0.0000538800000000, 0.0004301500000000 ] - [ -0.0315203000000000, -0.0060751100000000, -0.0230384900000000 ] - [ 0.0003150100000000, -0.0000754400000000, -0.0002614400000000 ] - [ -0.0000987800000000, 0.0001202300000000, -0.0002676700000000 ] - [ 0.0000080800000000, 0.0005234300000000, -0.0000612500000000 ] - [ -0.0012018700000000, 0.0011056300000000, -0.0005406900000000 ] - [ -0.0000424000000000, -0.0004051800000000, -0.0001745900000000 ] - [ 0.0000566000000000, -0.0000560300000000, -0.0001711500000000 ] - [ -0.0003498800000000, 0.0001431400000000, 0.0001086900000000 ] - [ -0.0003649300000000, 0.0001933000000000, -0.0001662200000000 ] - [ 0.0000771100000000, -0.0004954900000000, 0.0001723000000000 ] - [ 0.0001323100000000, 0.0000287300000000, -0.0001057400000000 ] - [ -0.0010741800000000, 0.0035631600000000, -0.0021944500000000 ] - [ 0.0012120400000000, -0.0003136000000000, -0.0003787600000000 ] - [ -0.0006697000000000, 0.0006499000000000, -0.0010922300000000 ] - [ -0.0006472600000000, -0.0016560000000000, -0.0002300100000000 ] - [ -0.0000918800000000, 0.0003978100000000, 0.0002163100000000 ] - [ -0.0082262000000000, 0.0089284200000000, -0.0005373900000000 ] - [ 0.0000494200000000, -0.0000599200000000, 0.0006579400000000 ] - [ -0.0001427200000000, -0.0005686100000000, 0.0002051700000000 ] - [ -0.0004904300000000, 0.0000470600000000, 0.0002307700000000 ] - [ -0.0006510600000000, -0.0001436400000000, 0.0001928400000000 ] - [ 0.0007586600000000, 0.0006030200000000, 0.0001981500000000 ] - [ 0.0003409800000000, 0.0003174300000000, 0.0000810700000000 ] - [ 0.0006661600000000, 0.0002235700000000, 0.0002383900000000 ] - [ -0.0002023700000000, -0.0005402900000000, 0.0004832100000000 ] - [ -0.0002156000000000, -0.0002517900000000, 0.0005151500000000 ] - [ -0.0202260500000000, 0.0038752500000000, 0.0080032300000000 ] - [ -0.0007242100000000, -0.0002741500000000, -0.0018104300000000 ] - [ -0.0000020500000000, -0.0000506700000000, 0.0000414700000000 ] - [ 0.0001669900000000, -0.0006740800000000, 0.0000761800000000 ] - [ 0.0000124400000000, -0.0001867400000000, 0.0001646800000000 ] - [ -0.0061443600000000, -0.0078363400000000, -0.0084957300000000 ] - [ 0.0003812000000000, -0.0001099800000000, 0.0000619500000000 ] - [ -0.0001311100000000, -0.0001606400000000, 0.0002621600000000 ] - [ -0.0002817400000000, 0.0000196800000000, -0.0003238900000000 ] - [ -0.0001583800000000, -0.0000270700000000, 0.0001148500000000 ] - [ 0.0000626200000000, -0.0000784700000000, -0.0002992900000000 ] - [ -0.0001295500000000, -0.0001496700000000, 0.0005337500000000 ] - [ -0.0013389000000000, -0.0000638000000000, -0.0008811700000000 ] - [ -0.0003365200000000, -0.0003976900000000, 0.0000700000000000 ] - [ -0.0001406500000000, -0.0001514000000000, -0.0001455900000000 ] - [ -0.0088147100000000, -0.0102972500000000, 0.0016493100000000 ] - [ -0.0280904500000000, -0.0009447000000000, 0.0126873600000000 ] - [ -0.0004306600000000, -0.0002240600000000, -0.0020038400000000 ] - [ -0.0001634300000000, 0.0001083700000000, 0.0000180100000000 ] - [ 0.0004245400000000, -0.0002346700000000, -0.0003561900000000 ] - [ 0.0004569200000000, 0.0003247800000000, 0.0001626000000000 ]- atom: 1 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0576134700000000, -0.1400045600000000, 0.0145791500000000 ] - [ 0.0001564100000000, -0.0002613100000000, -0.0004746100000000 ] - [ -0.0003461200000000, 0.0009939900000000, -0.0001285600000000 ] - [ -0.0002567800000000, 0.0001296700000000, -0.0002059700000000 ] - [ -0.0001132300000000, 0.0000206500000000, -0.0006340100000000 ] - [ -0.0006815700000000, -0.0000148700000000, -0.0003302800000000 ] - [ 0.0010954900000000, 0.0004409600000000, 0.0007783800000000 ] - [ 0.0025869500000000, -0.0061804200000000, 0.0017546100000000 ] - [ 0.0079334900000000, 0.0035728900000000, 0.0021477200000000 ] - [ 0.0002619500000000, 0.0001830800000000, -0.0003682700000000 ] - [ 0.0001103700000000, -0.0000644300000000, 0.0003858100000000 ] - [ -0.0002018700000000, -0.0001768900000000, 0.0004386000000000 ] - [ -0.0006355100000000, 0.0000035600000000, 0.0005279500000000 ] - [ 0.0019242000000000, -0.0005853400000000, -0.0017350300000000 ] - [ 0.0001789800000000, -0.0001516700000000, 0.0005038300000000 ] - [ -0.0002784000000000, 0.0004789900000000, -0.0002967000000000 ] - [ -0.0019985100000000, -0.0010699400000000, -0.0005886200000000 ] - [ -0.0021638000000000, 0.0021244900000000, 0.0008247200000000 ] - [ 0.0001046400000000, 0.0000285400000000, -0.0005532400000000 ] - [ -0.0015391400000000, 0.0015910200000000, 0.0016875200000000 ] - [ -0.0000362400000000, -0.0000286300000000, -0.0001339700000000 ] - [ -0.0004330000000000, -0.0002646800000000, -0.0005849200000000 ] - [ 0.0014859400000000, 0.0007789100000000, -0.0021584200000000 ] - [ 0.0002461000000000, 0.0001209000000000, -0.0002026700000000 ] - [ -0.0002055900000000, 0.0000935600000000, -0.0002030500000000 ] - [ -0.0008267100000000, 0.0010835600000000, 0.0003694800000000 ] - [ 0.0003151500000000, 0.0000988300000000, 0.0005255600000000 ] - [ -0.0217356000000000, 0.0369792800000000, -0.0341997400000000 ] - [ 0.0003681700000000, -0.0000349100000000, 0.0002046300000000 ] - [ 0.0026877700000000, 0.0016763700000000, -0.0020510400000000 ] - [ 0.0000595000000000, -0.0000693400000000, 0.0006268600000000 ] - [ -0.0084184400000000, 0.0009738600000000, -0.0008665700000000 ] - [ 0.0003273200000000, -0.0002672900000000, -0.0003677500000000 ] - [ -0.0002093900000000, -0.0001775900000000, -0.0003716000000000 ] - [ -0.0002658200000000, 0.0005496700000000, 0.0000686800000000 ] - [ -0.0000919800000000, 0.0013229300000000, 0.0000817300000000 ] - [ -0.0000933300000000, -0.0004953900000000, 0.0000106200000000 ] - [ 0.0002270000000000, -0.0002026100000000, -0.0001999800000000 ] - [ -0.0006463500000000, -0.0003937300000000, 0.0003400800000000 ] - [ -0.0004577300000000, 0.0001546500000000, 0.0000044700000000 ] - [ 0.0001503800000000, -0.0005481700000000, 0.0001103500000000 ] - [ 0.0001743600000000, -0.0000457000000000, -0.0002423800000000 ] - [ -0.0034472300000000, 0.0058030400000000, -0.0072436600000000 ] - [ 0.0012315600000000, -0.0004787200000000, -0.0005897400000000 ] - [ -0.0002190100000000, 0.0002261900000000, -0.0002046900000000 ] - [ -0.0003299100000000, -0.0004907700000000, 0.0008719300000000 ] - [ -0.0000538300000000, 0.0005106400000000, 0.0002121300000000 ] - [ -0.0130190900000000, 0.0444887700000000, -0.0070398800000000 ] - [ -0.0004489400000000, -0.0001577600000000, 0.0010120400000000 ] - [ -0.0001104700000000, -0.0004902800000000, -0.0001083200000000 ] - [ -0.0001083900000000, 0.0009551500000000, 0.0002844000000000 ] - [ -0.0002745800000000, -0.0003258700000000, -0.0003083100000000 ] - [ -0.0006182600000000, 0.0002996500000000, 0.0001687100000000 ] - [ 0.0002481700000000, 0.0000984600000000, 0.0002204800000000 ] - [ 0.0005478600000000, -0.0000929900000000, 0.0001138000000000 ] - [ -0.0002233400000000, -0.0007010700000000, 0.0001513900000000 ] - [ -0.0001276100000000, -0.0002721300000000, 0.0006026500000000 ] - [ -0.0194064400000000, 0.0022716200000000, 0.0110233700000000 ] - [ 0.0012438400000000, 0.0011952300000000, 0.0012156400000000 ] - [ -0.0001367400000000, 0.0002347000000000, -0.0006114000000000 ] - [ 0.0002008100000000, -0.0003513700000000, 0.0001042800000000 ] - [ -0.0000183900000000, -0.0001981900000000, 0.0002104600000000 ] - [ 0.0072939300000000, 0.0150971200000000, 0.0107282600000000 ] - [ 0.0004990100000000, 0.0004691100000000, 0.0003004200000000 ] - [ -0.0004148700000000, -0.0003058900000000, -0.0000679000000000 ] - [ -0.0002320800000000, 0.0011411400000000, 0.0000443500000000 ] - [ -0.0000281500000000, -0.0002745300000000, 0.0003529300000000 ] - [ -0.0000180400000000, -0.0001709900000000, -0.0001799700000000 ] - [ -0.0000298300000000, -0.0001963700000000, 0.0005219600000000 ] - [ -0.0011006200000000, 0.0000693000000000, -0.0002088200000000 ] - [ -0.0004644100000000, -0.0005978000000000, 0.0000175400000000 ] - [ -0.0001583100000000, -0.0001361200000000, -0.0002192100000000 ] - [ 0.0055273600000000, 0.0272224500000000, 0.0047183200000000 ] - [ -0.0128189400000000, 0.0018792000000000, 0.0056961700000000 ] - [ 0.0000668100000000, 0.0006765600000000, -0.0009892100000000 ] - [ -0.0000726600000000, 0.0002017800000000, 0.0001116400000000 ] - [ 0.0002471000000000, -0.0001537400000000, -0.0001503400000000 ] - [ 0.0004011200000000, 0.0001915900000000, 0.0001652100000000 ]- atom: 1 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ -0.0572220500000000, 0.1404912400000000, -0.0132678000000000 ] - [ -0.0002357300000000, -0.0000291500000000, -0.0003351200000000 ] - [ -0.0001472000000000, -0.0006927800000000, 0.0004571600000000 ] - [ 0.0000573400000000, 0.0000925500000000, -0.0006016700000000 ] - [ -0.0000951500000000, -0.0002393700000000, -0.0001654400000000 ] - [ 0.0006810200000000, -0.0005641300000000, 0.0006662600000000 ] - [ -0.0011086900000000, 0.0001272300000000, -0.0004703200000000 ] - [ -0.0027259400000000, 0.0064430700000000, -0.0024826900000000 ] - [ -0.0076507400000000, -0.0035063400000000, -0.0030483500000000 ] - [ 0.0000312300000000, -0.0002416000000000, -0.0004436100000000 ] - [ 0.0003949700000000, -0.0002227500000000, -0.0000596900000000 ] - [ -0.0002896900000000, -0.0001256700000000, -0.0001158000000000 ] - [ 0.0006434100000000, -0.0000008000000000, -0.0005943200000000 ] - [ -0.0020031000000000, 0.0002639400000000, 0.0006935300000000 ] - [ -0.0001789800000000, 0.0001567300000000, -0.0003892300000000 ] - [ 0.0002362700000000, -0.0001680000000000, -0.0007704200000000 ] - [ 0.0020006900000000, 0.0010678900000000, 0.0007250600000000 ] - [ 0.0024154000000000, -0.0019602800000000, -0.0018223000000000 ] - [ 0.0001943200000000, -0.0001457000000000, -0.0005052500000000 ] - [ 0.0015516900000000, -0.0016025500000000, -0.0017621200000000 ] - [ -0.0002154500000000, -0.0001689100000000, -0.0009196200000000 ] - [ 0.0001701400000000, 0.0004664400000000, -0.0004692600000000 ] - [ -0.0014957700000000, -0.0007764800000000, 0.0015171300000000 ] - [ -0.0002488700000000, -0.0001243400000000, -0.0004440700000000 ] - [ -0.0001532300000000, 0.0003070700000000, -0.0001916800000000 ] - [ 0.0002672100000000, -0.0017522200000000, 0.0000738300000000 ] - [ -0.0005130600000000, 0.0003177400000000, 0.0006954400000000 ] - [ 0.0212398200000000, -0.0350576900000000, 0.0327797000000000 ] - [ 0.0005005300000000, -0.0001186700000000, 0.0002305200000000 ] - [ -0.0022482800000000, -0.0017008800000000, 0.0032945500000000 ] - [ -0.0003316500000000, -0.0003014600000000, 0.0005944500000000 ] - [ 0.0082396700000000, -0.0017668800000000, 0.0014090600000000 ] - [ 0.0001183400000000, 0.0001540500000000, 0.0000132500000000 ] - [ 0.0000570200000000, 0.0004495500000000, 0.0004450300000000 ] - [ -0.0001050700000000, 0.0005514300000000, 0.0000654800000000 ] - [ 0.0008126500000000, -0.0009343400000000, -0.0002569300000000 ] - [ 0.0001061900000000, -0.0003518800000000, -0.0001991600000000 ] - [ -0.0003826600000000, -0.0000656600000000, 0.0002723000000000 ] - [ -0.0003369600000000, 0.0008146900000000, 0.0000680500000000 ] - [ -0.0002785400000000, 0.0002534900000000, -0.0001881800000000 ] - [ 0.0000021700000000, -0.0005052000000000, 0.0002851000000000 ] - [ -0.0003067700000000, -0.0004038800000000, -0.0001146500000000 ] - [ 0.0027082900000000, -0.0049892400000000, 0.0074924100000000 ] - [ -0.0007330300000000, 0.0003731100000000, 0.0002011800000000 ] - [ 0.0005182100000000, 0.0000336200000000, 0.0006231000000000 ] - [ 0.0000678700000000, 0.0008769000000000, 0.0003632900000000 ] - [ -0.0002487600000000, 0.0003192100000000, 0.0002281400000000 ] - [ 0.0131692600000000, -0.0461488800000000, 0.0068234300000000 ] - [ 0.0009106000000000, 0.0001981400000000, 0.0002126200000000 ] - [ -0.0002660500000000, -0.0006136000000000, 0.0002377500000000 ] - [ -0.0004544500000000, -0.0002846000000000, 0.0001501600000000 ] - [ -0.0004656600000000, -0.0000862600000000, 0.0001146100000000 ] - [ 0.0007618500000000, 0.0007495500000000, 0.0002275800000000 ] - [ 0.0000606400000000, -0.0001015200000000, -0.0001628000000000 ] - [ 0.0005890600000000, 0.0003244300000000, 0.0000167200000000 ] - [ -0.0007700900000000, 0.0003061800000000, 0.0002393400000000 ] - [ -0.0000676600000000, -0.0001497200000000, 0.0006245000000000 ] - [ 0.0201021900000000, -0.0020998100000000, -0.0115547400000000 ] - [ -0.0001042000000000, -0.0014351900000000, -0.0010351300000000 ] - [ 0.0006472900000000, -0.0001260200000000, 0.0002077000000000 ] - [ -0.0003523900000000, 0.0000877900000000, -0.0000424200000000 ] - [ 0.0000996000000000, -0.0001780200000000, 0.0002000200000000 ] - [ -0.0074181800000000, -0.0149185200000000, -0.0106133500000000 ] - [ 0.0003738100000000, -0.0003115300000000, 0.0001367600000000 ] - [ 0.0000499400000000, -0.0000819100000000, -0.0003302200000000 ] - [ -0.0000828400000000, -0.0008094900000000, -0.0003955800000000 ] - [ -0.0003413300000000, 0.0001538800000000, 0.0000515100000000 ] - [ -0.0001486800000000, -0.0003279800000000, -0.0002122300000000 ] - [ 0.0003201800000000, -0.0000620300000000, -0.0001177900000000 ] - [ 0.0009610000000000, 0.0003829900000000, -0.0001331300000000 ] - [ -0.0003040600000000, -0.0002781600000000, 0.0001134700000000 ] - [ -0.0001628100000000, -0.0001891700000000, -0.0001368300000000 ] - [ -0.0043265100000000, -0.0268148000000000, -0.0042789700000000 ] - [ 0.0125927200000000, -0.0016616800000000, -0.0054967200000000 ] - [ 0.0002474900000000, -0.0006687800000000, 0.0010772000000000 ] - [ -0.0002995500000000, -0.0000844300000000, 0.0003017200000000 ] - [ 0.0004846900000000, -0.0002809400000000, -0.0000317000000000 ] - [ 0.0004350300000000, 0.0004669900000000, 0.0002302000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0229237900000000, 0.0024022300000000, -0.1153883900000000 ] - [ -0.0003114500000000, -0.0004755100000000, -0.0002494600000000 ] - [ -0.0001102800000000, 0.0006444800000000, -0.0011160700000000 ] - [ -0.0003698100000000, 0.0005795400000000, -0.0001176000000000 ] - [ -0.0002978100000000, 0.0001877200000000, -0.0002178900000000 ] - [ -0.0002970700000000, -0.0004734100000000, -0.0011151800000000 ] - [ 0.0006274300000000, -0.0015107800000000, 0.0054829600000000 ] - [ -0.0025376700000000, 0.0025822300000000, 0.0235153200000000 ] - [ 0.0083155900000000, 0.0005039300000000, 0.0149074700000000 ] - [ 0.0000588400000000, 0.0001820500000000, -0.0002428700000000 ] - [ 0.0000163300000000, -0.0002637500000000, 0.0006059300000000 ] - [ -0.0002461200000000, 0.0001670900000000, 0.0007384300000000 ] - [ -0.0011706800000000, -0.0000789700000000, 0.0015691700000000 ] - [ -0.0000955400000000, -0.0023913100000000, -0.0011237800000000 ] - [ -0.0000148000000000, -0.0001511700000000, 0.0004275700000000 ] - [ -0.0006190500000000, 0.0002930700000000, 0.0001124000000000 ] - [ -0.0001785200000000, 0.0001947600000000, -0.0028800900000000 ] - [ 0.0004178800000000, 0.0035848900000000, -0.0021098500000000 ] - [ 0.0002271000000000, -0.0002997100000000, -0.0002990300000000 ] - [ -0.0002685100000000, 0.0011584300000000, -0.0004932800000000 ] - [ 0.0001155100000000, 0.0003080700000000, 0.0000413100000000 ] - [ 0.0011616700000000, 0.0002425100000000, -0.0006970000000000 ] - [ 0.0002096800000000, -0.0000073700000000, -0.0009692600000000 ] - [ 0.0003206700000000, 0.0000669800000000, 0.0000014000000000 ] - [ -0.0000876400000000, -0.0001694900000000, -0.0002723300000000 ] - [ -0.0015342900000000, -0.0001823600000000, -0.0023366200000000 ] - [ 0.0004098600000000, 0.0003766900000000, 0.0008310500000000 ] - [ 0.0147365300000000, -0.0205234500000000, 0.0257703600000000 ] - [ 0.0003764300000000, -0.0001994500000000, 0.0002716000000000 ] - [ 0.0012384700000000, -0.0022420600000000, 0.0013916900000000 ] - [ -0.0000169000000000, -0.0005845400000000, 0.0010635400000000 ] - [ 0.0213827600000000, 0.0052622700000000, 0.0163861200000000 ] - [ 0.0002063600000000, 0.0000694100000000, -0.0001204100000000 ] - [ -0.0002180700000000, -0.0000665000000000, -0.0003027200000000 ] - [ -0.0000122000000000, 0.0004391900000000, -0.0000772000000000 ] - [ -0.0005308900000000, 0.0026421300000000, -0.0030296400000000 ] - [ -0.0000274100000000, -0.0004680100000000, -0.0001305600000000 ] - [ 0.0001347100000000, -0.0000718900000000, -0.0002549500000000 ] - [ -0.0003872400000000, -0.0000047500000000, -0.0002466300000000 ] - [ -0.0004157500000000, 0.0001616700000000, -0.0001630100000000 ] - [ 0.0000253600000000, -0.0006662500000000, 0.0000842800000000 ] - [ 0.0001451600000000, -0.0002299900000000, -0.0001209400000000 ] - [ 0.0000437300000000, -0.0021053700000000, 0.0051313800000000 ] - [ 0.0007947900000000, -0.0000176400000000, -0.0004108600000000 ] - [ -0.0018774300000000, 0.0007275800000000, -0.0019085600000000 ] - [ -0.0000787000000000, -0.0007193100000000, 0.0001014500000000 ] - [ -0.0000633400000000, 0.0005439300000000, 0.0003261200000000 ] - [ 0.0005118100000000, -0.0008932100000000, 0.0034068800000000 ] - [ 0.0002772600000000, -0.0000041000000000, 0.0003797000000000 ] - [ -0.0001558900000000, -0.0005261100000000, 0.0001228500000000 ] - [ -0.0003979600000000, 0.0002343800000000, 0.0003444100000000 ] - [ -0.0001984400000000, -0.0002651800000000, 0.0000505200000000 ] - [ 0.0000870800000000, 0.0006420400000000, 0.0002047200000000 ] - [ 0.0001881000000000, 0.0008154200000000, 0.0004924100000000 ] - [ 0.0006051800000000, 0.0002208300000000, 0.0003205900000000 ] - [ -0.0000388700000000, -0.0002278500000000, 0.0002879400000000 ] - [ -0.0002765800000000, -0.0001832000000000, 0.0004431500000000 ] - [ -0.0087890500000000, 0.0015275500000000, 0.0020357400000000 ] - [ 0.0006563500000000, -0.0001952500000000, -0.0005074200000000 ] - [ 0.0002510500000000, 0.0005007400000000, -0.0002113600000000 ] - [ 0.0002392700000000, -0.0012427300000000, 0.0004143400000000 ] - [ -0.0000319700000000, -0.0001393800000000, 0.0001507400000000 ] - [ 0.0107908800000000, 0.0112076700000000, 0.0157958000000000 ] - [ 0.0004341100000000, -0.0001262600000000, 0.0003181700000000 ] - [ -0.0000532800000000, -0.0007563300000000, -0.0000515500000000 ] - [ -0.0003199400000000, 0.0007965600000000, -0.0000660200000000 ] - [ -0.0006280200000000, -0.0001154300000000, 0.0003420800000000 ] - [ 0.0003023600000000, -0.0001319600000000, -0.0004072400000000 ] - [ 0.0001405600000000, -0.0003312700000000, 0.0005960000000000 ] - [ 0.0000434200000000, -0.0017616200000000, -0.0024289700000000 ] - [ -0.0005303700000000, -0.0006553700000000, 0.0000681000000000 ] - [ -0.0000020800000000, -0.0004037300000000, -0.0000740400000000 ] - [ 0.0012733500000000, 0.0039471600000000, 0.0048865100000000 ] - [ -0.0215900500000000, -0.0016783600000000, 0.0169925700000000 ] - [ 0.0005845500000000, -0.0000776900000000, -0.0063451700000000 ] - [ -0.0001521600000000, 0.0001043300000000, 0.0000297400000000 ] - [ 0.0000070400000000, -0.0000900000000000, 0.0000219200000000 ] - [ 0.0004983600000000, 0.0003905600000000, 0.0000214700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0243119000000000, -0.0024477700000000, 0.1163679900000000 ] - [ 0.0002287300000000, 0.0001882600000000, -0.0005648900000000 ] - [ -0.0003845900000000, -0.0003496400000000, 0.0014431200000000 ] - [ 0.0001732000000000, -0.0003552300000000, -0.0006949700000000 ] - [ 0.0000856400000000, -0.0004028600000000, -0.0005805700000000 ] - [ 0.0002879600000000, -0.0001006800000000, 0.0014434300000000 ] - [ -0.0006216000000000, 0.0020421000000000, -0.0050402700000000 ] - [ 0.0024531300000000, -0.0022643900000000, -0.0247815500000000 ] - [ -0.0080105300000000, -0.0004650500000000, -0.0153306300000000 ] - [ 0.0002316400000000, -0.0002435200000000, -0.0005623400000000 ] - [ 0.0004834600000000, -0.0000197700000000, -0.0002703700000000 ] - [ -0.0002407500000000, -0.0004698200000000, -0.0004064000000000 ] - [ 0.0011615300000000, 0.0000719500000000, -0.0016439400000000 ] - [ 0.0000530000000000, 0.0020709300000000, 0.0000593200000000 ] - [ 0.0000185800000000, 0.0001449500000000, -0.0003026500000000 ] - [ 0.0005754700000000, 0.0000273600000000, -0.0011623000000000 ] - [ 0.0001670300000000, -0.0001952900000000, 0.0029969400000000 ] - [ -0.0001188900000000, -0.0034369800000000, 0.0010407100000000 ] - [ 0.0000686100000000, 0.0001863900000000, -0.0007562900000000 ] - [ 0.0002582600000000, -0.0011446000000000, 0.0004498800000000 ] - [ -0.0003669500000000, -0.0005053300000000, -0.0010916100000000 ] - [ -0.0014115900000000, -0.0000393800000000, -0.0003582700000000 ] - [ -0.0002170500000000, 0.0000088300000000, 0.0003340000000000 ] - [ -0.0003185300000000, -0.0000662700000000, -0.0006424900000000 ] - [ -0.0002686300000000, 0.0005661800000000, -0.0001205200000000 ] - [ 0.0009325400000000, -0.0004547600000000, 0.0027773100000000 ] - [ -0.0006130900000000, 0.0000365300000000, 0.0003935100000000 ] - [ -0.0152262300000000, 0.0220735500000000, -0.0265725000000000 ] - [ 0.0004925000000000, 0.0000439500000000, 0.0001634200000000 ] - [ -0.0007209600000000, 0.0022022600000000, -0.0001998500000000 ] - [ -0.0002550800000000, 0.0002029600000000, 0.0001619600000000 ] - [ -0.0209875400000000, -0.0059250500000000, -0.0157111600000000 ] - [ 0.0002398600000000, -0.0001869500000000, -0.0002353000000000 ] - [ 0.0000625500000000, 0.0003327900000000, 0.0003633300000000 ] - [ -0.0003557500000000, 0.0006595200000000, 0.0002064000000000 ] - [ 0.0012349200000000, -0.0021444000000000, 0.0028056700000000 ] - [ 0.0000353700000000, -0.0003790600000000, -0.0000605200000000 ] - [ -0.0002810800000000, -0.0001972400000000, 0.0003149200000000 ] - [ -0.0005662600000000, 0.0003972700000000, 0.0006162500000000 ] - [ -0.0003222900000000, 0.0002507000000000, -0.0000270500000000 ] - [ 0.0001185100000000, -0.0003864400000000, 0.0003102900000000 ] - [ -0.0002722300000000, -0.0002100200000000, -0.0002399400000000 ] - [ -0.0008309800000000, 0.0029182900000000, -0.0049535800000000 ] - [ -0.0002750800000000, -0.0000941900000000, 0.0000123000000000 ] - [ 0.0021353300000000, -0.0004422200000000, 0.0022774200000000 ] - [ -0.0002019000000000, 0.0011022200000000, 0.0011511700000000 ] - [ -0.0002369600000000, 0.0002884300000000, 0.0001126200000000 ] - [ -0.0007171100000000, 0.0014583900000000, -0.0038321000000000 ] - [ 0.0001813100000000, 0.0000405600000000, 0.0008459000000000 ] - [ -0.0002221400000000, -0.0005813700000000, 0.0000101400000000 ] - [ -0.0001738600000000, 0.0004312300000000, 0.0000917900000000 ] - [ -0.0005451900000000, -0.0001514400000000, -0.0002412000000000 ] - [ 0.0000707000000000, 0.0004069700000000, 0.0001947300000000 ] - [ 0.0001164900000000, -0.0008137000000000, -0.0004257700000000 ] - [ 0.0005333400000000, 0.0000090600000000, -0.0001828500000000 ] - [ -0.0009494500000000, -0.0001771300000000, 0.0001046700000000 ] - [ 0.0000759900000000, -0.0002396400000000, 0.0007819200000000 ] - [ 0.0094731400000000, -0.0014787800000000, -0.0025266300000000 ] - [ 0.0004544400000000, -0.0000169900000000, 0.0005691100000000 ] - [ 0.0002641200000000, -0.0003835200000000, -0.0001729000000000 ] - [ -0.0003939400000000, 0.0009709400000000, -0.0003481000000000 ] - [ 0.0001143400000000, -0.0002366000000000, 0.0002598000000000 ] - [ -0.0110948800000000, -0.0113540800000000, -0.0159198400000000 ] - [ 0.0004360300000000, 0.0002822200000000, 0.0001208900000000 ] - [ -0.0002938800000000, 0.0003626000000000, -0.0003427500000000 ] - [ -0.0000047400000000, -0.0004636700000000, -0.0002959700000000 ] - [ 0.0002698200000000, -0.0000063500000000, 0.0000701100000000 ] - [ -0.0004674600000000, -0.0003690800000000, 0.0000145400000000 ] - [ 0.0001464500000000, 0.0000720300000000, -0.0001875900000000 ] - [ -0.0001733000000000, 0.0022002400000000, 0.0020059300000000 ] - [ -0.0002369700000000, -0.0002209400000000, 0.0000627700000000 ] - [ -0.0003205200000000, 0.0000748900000000, -0.0002799900000000 ] - [ -0.0004538000000000, -0.0045938300000000, -0.0045335300000000 ] - [ 0.0206233600000000, 0.0019059800000000, -0.0162451200000000 ] - [ -0.0002676200000000, 0.0000401500000000, 0.0063627500000000 ] - [ -0.0002177400000000, 0.0000146300000000, 0.0003782300000000 ] - [ 0.0007292800000000, -0.0003383300000000, -0.0002064500000000 ] - [ 0.0003386600000000, 0.0002670900000000, 0.0003755500000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003697500000000, 0.0004267400000000, -0.0001040500000000 ] - [ -0.1515625500000000, 0.0003349300000000, -0.0275893300000000 ] - [ -0.0003465800000000, 0.0001358900000000, -0.0000989700000000 ] - [ 0.0003225500000000, 0.0005152500000000, -0.0004274800000000 ] - [ -0.0001583000000000, -0.0002073800000000, -0.0005004200000000 ] - [ -0.0008388300000000, -0.0074411900000000, -0.0034168500000000 ] - [ 0.0001143000000000, 0.0002951500000000, 0.0005122500000000 ] - [ -0.0000657400000000, 0.0001847100000000, -0.0005232400000000 ] - [ 0.0004969100000000, -0.0004179900000000, -0.0004979300000000 ] - [ 0.0018220500000000, 0.0005978000000000, -0.0004567700000000 ] - [ -0.0051370600000000, -0.0000763600000000, -0.0023312400000000 ] - [ 0.0002530600000000, -0.0001408200000000, 0.0000244900000000 ] - [ -0.0001662700000000, 0.0018938400000000, 0.0007083400000000 ] - [ 0.0026422300000000, 0.0008890200000000, -0.0026150300000000 ] - [ 0.0010055400000000, -0.0002944300000000, -0.0004667000000000 ] - [ 0.0001114800000000, -0.0000077000000000, -0.0006803000000000 ] - [ 0.0003819800000000, 0.0004781200000000, -0.0009911800000000 ] - [ 0.0004064700000000, 0.0010603100000000, -0.0005228800000000 ] - [ 0.0004571400000000, 0.0000748500000000, -0.0007053000000000 ] - [ 0.0001607400000000, -0.0000012800000000, 0.0000278800000000 ] - [ -0.0001465700000000, -0.0001014900000000, -0.0003472500000000 ] - [ -0.0008647400000000, 0.0002833700000000, -0.0002988200000000 ] - [ -0.0001496900000000, 0.0001177000000000, -0.0003296500000000 ] - [ -0.0004385500000000, -0.0023819500000000, 0.0014634300000000 ] - [ -0.0003502600000000, 0.0000545500000000, -0.0005005800000000 ] - [ -0.0002573400000000, -0.0001778600000000, 0.0002574600000000 ] - [ -0.0000416100000000, 0.0002643700000000, 0.0006169100000000 ] - [ -0.0000071800000000, 0.0003410500000000, 0.0000748900000000 ] - [ 0.0006284900000000, -0.0003251100000000, 0.0003982200000000 ] - [ 0.0001984300000000, -0.0002549000000000, 0.0007759500000000 ] - [ -0.0003297900000000, -0.0000997200000000, 0.0003628400000000 ] - [ 0.0000498700000000, -0.0006100600000000, 0.0002704800000000 ] - [ 0.0348909000000000, 0.0084959000000000, 0.0301756400000000 ] - [ -0.0002641300000000, -0.0000510600000000, 0.0000493200000000 ] - [ -0.0004200100000000, 0.0007747600000000, 0.0000123000000000 ] - [ 0.0006075000000000, 0.0000175400000000, -0.0001872000000000 ] - [ 0.0033423800000000, 0.0126831900000000, -0.0126643200000000 ] - [ 0.0002383600000000, -0.0001214100000000, -0.0000611200000000 ] - [ -0.0005954100000000, -0.0002619400000000, 0.0004886700000000 ] - [ 0.0001323100000000, 0.0002649800000000, -0.0002091700000000 ] - [ -0.0004055800000000, -0.0004992600000000, 0.0000107800000000 ] - [ 0.0003944600000000, 0.0001844900000000, 0.0002981700000000 ] - [ -0.0004886500000000, 0.0004086400000000, 0.0002972900000000 ] - [ 0.0004347900000000, -0.0006341600000000, 0.0038171500000000 ] - [ 0.0003206800000000, 0.0000251800000000, -0.0000457200000000 ] - [ -0.0001484900000000, 0.0005003500000000, 0.0004278300000000 ] - [ 0.0002633600000000, -0.0008952900000000, -0.0004053000000000 ] - [ 0.0000014400000000, 0.0000328700000000, -0.0000788100000000 ] - [ 0.0337334400000000, -0.0243236000000000, 0.0020092500000000 ] - [ 0.0012250500000000, -0.0000403200000000, 0.0002171100000000 ] - [ 0.0071811700000000, 0.0118168600000000, 0.0141413200000000 ] - [ -0.0002802000000000, -0.0002902100000000, -0.0001150400000000 ] - [ 0.0001768300000000, 0.0002855500000000, 0.0002086100000000 ] - [ 0.0078709500000000, 0.0105077800000000, -0.0043575700000000 ] - [ 0.0391831600000000, 0.0016207400000000, 0.0084652300000000 ] - [ 0.0002839000000000, -0.0002151100000000, -0.0013687300000000 ] - [ -0.0005003200000000, -0.0003832000000000, 0.0003682400000000 ] - [ 0.0003577300000000, 0.0001023600000000, -0.0002484700000000 ] - [ 0.0003907700000000, -0.0003291600000000, 0.0000011400000000 ] - [ 0.0002412700000000, 0.0003764900000000, -0.0000864000000000 ] - [ -0.0000890200000000, -0.0002237700000000, 0.0001558700000000 ] - [ 0.0199179300000000, -0.0144103000000000, -0.0090694500000000 ] - [ -0.0001626000000000, 0.0001742500000000, 0.0001785600000000 ] - [ 0.0000859800000000, -0.0000545800000000, 0.0000645600000000 ] - [ -0.0000493900000000, -0.0001567800000000, -0.0000949600000000 ] - [ -0.0001972500000000, 0.0002348600000000, -0.0002181700000000 ] - [ -0.0001789300000000, -0.0000716400000000, 0.0002881500000000 ] - [ -0.0008491500000000, -0.0000027800000000, -0.0009432500000000 ] - [ 0.0008734900000000, 0.0009842600000000, -0.0005662800000000 ] - [ 0.0001077500000000, 0.0005047300000000, 0.0000061400000000 ] - [ -0.0006291200000000, -0.0008055400000000, 0.0027474800000000 ] - [ -0.0002301800000000, -0.0000595700000000, 0.0000628400000000 ] - [ 0.0004310700000000, -0.0005348100000000, 0.0001338800000000 ] - [ -0.0001924400000000, -0.0000239000000000, 0.0002910200000000 ] - [ -0.0000046700000000, 0.0002099400000000, -0.0000002700000000 ] - [ 0.0000340700000000, 0.0002716500000000, 0.0002813400000000 ] - [ 0.0011654500000000, 0.0000254000000000, -0.0007092100000000 ] - [ 0.0032394700000000, -0.0015237700000000, 0.0041424100000000 ]- atom: 2 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001396800000000, -0.0001589500000000, 0.0004357700000000 ] - [ 0.1511575300000000, 0.0002480800000000, 0.0261373400000000 ] - [ -0.0001484700000000, 0.0001621100000000, 0.0004394300000000 ] - [ -0.0005218500000000, -0.0002903500000000, -0.0003968500000000 ] - [ -0.0000500900000000, -0.0000061000000000, -0.0002975200000000 ] - [ 0.0008216500000000, 0.0069114500000000, 0.0039070400000000 ] - [ -0.0001185600000000, 0.0002816700000000, -0.0001896800000000 ] - [ -0.0000292100000000, 0.0001014900000000, -0.0002795800000000 ] - [ -0.0002014200000000, 0.0004721100000000, -0.0003194300000000 ] - [ -0.0015430500000000, -0.0006881100000000, -0.0002936100000000 ] - [ 0.0056277900000000, -0.0001558100000000, 0.0026592900000000 ] - [ -0.0007426300000000, -0.0001581100000000, 0.0003065400000000 ] - [ 0.0001673500000000, -0.0018859600000000, -0.0007856500000000 ] - [ -0.0026404700000000, -0.0011784800000000, 0.0015032800000000 ] - [ -0.0010101900000000, 0.0003047900000000, 0.0005982700000000 ] - [ -0.0001614500000000, 0.0003246100000000, -0.0003824600000000 ] - [ -0.0003822500000000, -0.0004850400000000, 0.0011355700000000 ] - [ -0.0001036700000000, -0.0009289700000000, -0.0005398500000000 ] - [ -0.0001673200000000, -0.0001953300000000, -0.0003501200000000 ] - [ -0.0001569600000000, 0.0000024600000000, -0.0000821100000000 ] - [ -0.0001041500000000, -0.0000967000000000, -0.0007124100000000 ] - [ 0.0006279600000000, -0.0001006700000000, -0.0007628900000000 ] - [ 0.0001523000000000, -0.0001213100000000, -0.0003142700000000 ] - [ 0.0004465600000000, 0.0023650600000000, -0.0021058900000000 ] - [ 0.0000009800000000, 0.0003431500000000, 0.0001127200000000 ] - [ -0.0003130900000000, -0.0004977500000000, 0.0001814700000000 ] - [ -0.0001563700000000, 0.0001555500000000, 0.0006056200000000 ] - [ 0.0000216500000000, 0.0005095700000000, -0.0002633500000000 ] - [ 0.0002371100000000, 0.0001702100000000, 0.0000369100000000 ] - [ 0.0002713500000000, 0.0002226900000000, 0.0004437900000000 ] - [ 0.0000626500000000, -0.0002807500000000, 0.0008624900000000 ] - [ -0.0003537900000000, -0.0002149800000000, 0.0001701000000000 ] - [ -0.0335072300000000, -0.0084290000000000, -0.0294033100000000 ] - [ 0.0001135300000000, 0.0003207300000000, 0.0000095500000000 ] - [ 0.0000546400000000, 0.0003216700000000, 0.0001161600000000 ] - [ 0.0001148200000000, 0.0004197800000000, 0.0000002900000000 ] - [ -0.0032744800000000, -0.0137213600000000, 0.0126848300000000 ] - [ -0.0003766600000000, -0.0001508000000000, 0.0000927500000000 ] - [ -0.0003862100000000, 0.0006579500000000, -0.0000903100000000 ] - [ -0.0008665000000000, 0.0001525700000000, 0.0000200900000000 ] - [ 0.0005543000000000, -0.0005546300000000, 0.0003907400000000 ] - [ -0.0005291900000000, -0.0006197700000000, -0.0007018500000000 ] - [ -0.0002705900000000, 0.0004590500000000, -0.0001686700000000 ] - [ 0.0000805200000000, 0.0005442600000000, -0.0042766100000000 ] - [ -0.0000373600000000, 0.0002288200000000, 0.0004547500000000 ] - [ -0.0001097900000000, -0.0001063100000000, 0.0007968300000000 ] - [ -0.0005431700000000, 0.0017535700000000, 0.0008149600000000 ] - [ -0.0001515600000000, 0.0004849300000000, -0.0003289400000000 ] - [ -0.0320199900000000, 0.0233297800000000, -0.0006576900000000 ] - [ -0.0015901300000000, -0.0010604800000000, -0.0000807500000000 ] - [ -0.0077385200000000, -0.0113037600000000, -0.0140304200000000 ] - [ -0.0004637000000000, -0.0001238200000000, -0.0000693500000000 ] - [ -0.0000261500000000, 0.0007691800000000, 0.0001833400000000 ] - [ -0.0075173900000000, -0.0104282900000000, 0.0042489900000000 ] - [ -0.0398311800000000, -0.0016130800000000, -0.0088151000000000 ] - [ -0.0012429700000000, -0.0002006300000000, 0.0017782200000000 ] - [ 0.0003016000000000, -0.0000326500000000, 0.0008582400000000 ] - [ 0.0000854400000000, 0.0000032800000000, -0.0001042800000000 ] - [ 0.0007567100000000, 0.0001036300000000, 0.0001309500000000 ] - [ 0.0002714700000000, -0.0002725800000000, -0.0003103600000000 ] - [ -0.0000682100000000, -0.0000411900000000, -0.0000869200000000 ] - [ -0.0202104900000000, 0.0144189300000000, 0.0097496400000000 ] - [ 0.0002479100000000, 0.0001971600000000, 0.0002354200000000 ] - [ 0.0007749000000000, 0.0001936900000000, 0.0003778600000000 ] - [ -0.0003008000000000, -0.0002357500000000, -0.0003021300000000 ] - [ -0.0001181600000000, 0.0000927800000000, -0.0001390700000000 ] - [ -0.0001867700000000, -0.0000427000000000, 0.0001230000000000 ] - [ 0.0007469700000000, -0.0005156000000000, 0.0005854800000000 ] - [ -0.0006147700000000, -0.0012572200000000, 0.0009711000000000 ] - [ -0.0002325600000000, -0.0000614700000000, -0.0003556500000000 ] - [ -0.0001297800000000, -0.0000656700000000, -0.0026472400000000 ] - [ -0.0000938100000000, -0.0002696700000000, -0.0004185500000000 ] - [ 0.0004058700000000, -0.0001153900000000, 0.0002625500000000 ] - [ 0.0000476700000000, 0.0002841500000000, -0.0002187900000000 ] - [ 0.0003180100000000, -0.0002111900000000, 0.0000595400000000 ] - [ -0.0003978200000000, -0.0001507500000000, 0.0001244900000000 ] - [ -0.0004438300000000, -0.0004746600000000, 0.0004985300000000 ] - [ -0.0024241200000000, 0.0021909000000000, -0.0038222600000000 ]- atom: 2 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0003092700000000, -0.0000554400000000, 0.0000121100000000 ] - [ 0.0751359300000000, -0.0888717500000000, -0.0045337600000000 ] - [ -0.0001701100000000, 0.0002827000000000, -0.0001095100000000 ] - [ -0.0007520400000000, 0.0002483000000000, -0.0000235100000000 ] - [ 0.0000514800000000, -0.0000781000000000, -0.0006164700000000 ] - [ -0.0069648000000000, -0.0071530900000000, -0.0042979500000000 ] - [ -0.0000094000000000, 0.0004131000000000, -0.0000254200000000 ] - [ -0.0000739400000000, 0.0000734500000000, -0.0005333200000000 ] - [ 0.0003808200000000, 0.0006469700000000, 0.0001641400000000 ] - [ -0.0003207400000000, 0.0005674800000000, -0.0021727600000000 ] - [ 0.0035218700000000, -0.0067767300000000, -0.0007160600000000 ] - [ -0.0004835600000000, -0.0001442900000000, 0.0003914800000000 ] - [ 0.0009972300000000, 0.0005949300000000, 0.0010599500000000 ] - [ 0.0006213200000000, -0.0033025100000000, 0.0015046000000000 ] - [ -0.0002852700000000, -0.0006846800000000, 0.0002973800000000 ] - [ -0.0001465200000000, 0.0003955800000000, -0.0003114300000000 ] - [ 0.0007657900000000, 0.0012308200000000, -0.0008225400000000 ] - [ 0.0002902300000000, -0.0002958900000000, -0.0004755600000000 ] - [ -0.0001710800000000, 0.0001322400000000, -0.0009465000000000 ] - [ -0.0002001700000000, 0.0000180200000000, -0.0002623100000000 ] - [ -0.0001286900000000, -0.0001004600000000, -0.0006471200000000 ] - [ -0.0013261800000000, 0.0023448100000000, -0.0008206700000000 ] - [ -0.0000506600000000, -0.0001727400000000, -0.0004899800000000 ] - [ -0.0003368900000000, 0.0025761300000000, -0.0017293900000000 ] - [ 0.0000058100000000, 0.0002282500000000, -0.0001925600000000 ] - [ -0.0002369900000000, -0.0004018700000000, 0.0002181700000000 ] - [ -0.0001378300000000, 0.0001345900000000, 0.0006378400000000 ] - [ -0.0000121600000000, 0.0004617600000000, -0.0001825000000000 ] - [ 0.0002521900000000, 0.0001962100000000, 0.0000947300000000 ] - [ 0.0003668500000000, 0.0001802800000000, 0.0004515000000000 ] - [ 0.0003357800000000, -0.0001488400000000, 0.0011052500000000 ] - [ -0.0001778100000000, -0.0003004100000000, 0.0002495100000000 ] - [ -0.0148914100000000, -0.0038589700000000, -0.0115520800000000 ] - [ 0.0000438300000000, 0.0002432700000000, 0.0001500200000000 ] - [ -0.0000768500000000, 0.0004501100000000, 0.0002314100000000 ] - [ 0.0001499100000000, 0.0004296500000000, 0.0000402100000000 ] - [ 0.0019746400000000, 0.0031240700000000, 0.0035378100000000 ] - [ -0.0007498400000000, 0.0004970400000000, 0.0008480300000000 ] - [ -0.0004814400000000, 0.0004461700000000, -0.0000373700000000 ] - [ -0.0008801300000000, -0.0001386200000000, 0.0000440200000000 ] - [ 0.0005714400000000, -0.0006240100000000, 0.0002440500000000 ] - [ 0.0001898900000000, 0.0000652300000000, 0.0005349600000000 ] - [ -0.0000301200000000, 0.0002577300000000, -0.0001460200000000 ] - [ 0.0018330100000000, -0.0000904000000000, -0.0018888500000000 ] - [ 0.0000893700000000, 0.0001115300000000, 0.0003912700000000 ] - [ -0.0005734200000000, -0.0006697800000000, 0.0007051900000000 ] - [ -0.0000240900000000, 0.0007768500000000, 0.0014775800000000 ] - [ -0.0001048000000000, 0.0004477100000000, -0.0002678400000000 ] - [ -0.0306772200000000, 0.0322631000000000, -0.0006068600000000 ] - [ -0.0006372000000000, -0.0005343200000000, -0.0000187600000000 ] - [ 0.0038017900000000, 0.0219862800000000, 0.0163654300000000 ] - [ -0.0002684900000000, -0.0002792300000000, -0.0001530200000000 ] - [ 0.0000137600000000, 0.0004428800000000, 0.0004750500000000 ] - [ 0.0044411600000000, 0.0157796200000000, -0.0071995200000000 ] - [ -0.0137553600000000, 0.0008789300000000, -0.0029662800000000 ] - [ -0.0015321700000000, 0.0013686800000000, 0.0021791200000000 ] - [ 0.0000131400000000, -0.0001254600000000, 0.0006028600000000 ] - [ 0.0000832000000000, 0.0000293800000000, -0.0000126700000000 ] - [ 0.0005632000000000, -0.0001302000000000, 0.0000885900000000 ] - [ 0.0000753900000000, -0.0000894900000000, -0.0003089000000000 ] - [ 0.0001040200000000, -0.0006404400000000, -0.0001404400000000 ] - [ -0.0197382400000000, 0.0200763800000000, 0.0108788700000000 ] - [ 0.0000751300000000, 0.0001841500000000, 0.0003406000000000 ] - [ 0.0005981400000000, 0.0003045100000000, 0.0003012800000000 ] - [ -0.0002948500000000, -0.0002815300000000, -0.0001482500000000 ] - [ -0.0001669500000000, 0.0001676100000000, -0.0000740700000000 ] - [ -0.0001621300000000, -0.0001538400000000, 0.0001448300000000 ] - [ 0.0014050100000000, 0.0026844500000000, 0.0028493500000000 ] - [ 0.0002093900000000, -0.0000282900000000, 0.0008004000000000 ] - [ -0.0000380800000000, 0.0002531600000000, -0.0005705200000000 ] - [ -0.0002167300000000, 0.0004092100000000, -0.0013545200000000 ] - [ -0.0000342100000000, -0.0004449300000000, -0.0002686800000000 ] - [ 0.0003002500000000, -0.0001102900000000, 0.0002355700000000 ] - [ -0.0006457500000000, 0.0000474000000000, -0.0003293000000000 ] - [ 0.0001660800000000, -0.0000509700000000, 0.0002395700000000 ] - [ -0.0003437600000000, -0.0000639400000000, 0.0001310100000000 ] - [ -0.0002000700000000, -0.0001319800000000, 0.0001556700000000 ] - [ -0.0012282000000000, 0.0024827700000000, -0.0022261400000000 ]- atom: 2 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0001962100000000, 0.0003373900000000, 0.0003177500000000 ] - [ -0.0762966900000000, 0.0891753400000000, 0.0036072700000000 ] - [ -0.0003309800000000, 0.0000139200000000, 0.0004337900000000 ] - [ 0.0005595300000000, -0.0000230200000000, -0.0007922800000000 ] - [ -0.0002616600000000, -0.0001347700000000, -0.0001858200000000 ] - [ 0.0069606200000000, 0.0065901100000000, 0.0047051600000000 ] - [ 0.0000067700000000, 0.0001630100000000, 0.0003581900000000 ] - [ -0.0000190100000000, 0.0002100000000000, -0.0002752800000000 ] - [ -0.0000859300000000, -0.0005978700000000, -0.0009741300000000 ] - [ 0.0006182400000000, -0.0006317700000000, 0.0013773500000000 ] - [ -0.0029335900000000, 0.0065042600000000, 0.0009843800000000 ] - [ 0.0000021400000000, -0.0001551000000000, -0.0000633400000000 ] - [ -0.0009903200000000, -0.0005947000000000, -0.0011289100000000 ] - [ -0.0006392000000000, 0.0030195700000000, -0.0025961400000000 ] - [ 0.0002819500000000, 0.0006861200000000, -0.0001707300000000 ] - [ 0.0000943400000000, -0.0000803900000000, -0.0007431800000000 ] - [ -0.0007695400000000, -0.0012383200000000, 0.0009536500000000 ] - [ 0.0000051100000000, 0.0004206300000000, -0.0005875700000000 ] - [ 0.0004727100000000, -0.0002510700000000, -0.0001104500000000 ] - [ 0.0002039800000000, -0.0000176300000000, 0.0002035300000000 ] - [ -0.0001227800000000, -0.0000961200000000, -0.0004117300000000 ] - [ 0.0010708300000000, -0.0021485700000000, -0.0002516500000000 ] - [ 0.0000505000000000, 0.0001723600000000, -0.0001528000000000 ] - [ 0.0003598600000000, -0.0026173300000000, 0.0011014900000000 ] - [ -0.0003627100000000, 0.0001692600000000, -0.0001992600000000 ] - [ -0.0003346100000000, -0.0002719700000000, 0.0002217000000000 ] - [ -0.0000547400000000, 0.0002840400000000, 0.0005871700000000 ] - [ 0.0000226200000000, 0.0003866600000000, -0.0000053800000000 ] - [ 0.0006166800000000, -0.0003557600000000, 0.0003427800000000 ] - [ 0.0000982400000000, -0.0002156600000000, 0.0007751900000000 ] - [ -0.0006034600000000, -0.0002362100000000, 0.0001105900000000 ] - [ -0.0001225700000000, -0.0005246100000000, 0.0001887400000000 ] - [ 0.0153816500000000, 0.0039455900000000, 0.0113431700000000 ] - [ -0.0002005800000000, 0.0000204900000000, -0.0000894300000000 ] - [ -0.0002946900000000, 0.0006523000000000, -0.0001008300000000 ] - [ 0.0005776100000000, 0.0000066400000000, -0.0002299500000000 ] - [ -0.0019815600000000, -0.0039492200000000, -0.0037896900000000 ] - [ 0.0006001500000000, -0.0007651500000000, -0.0007888400000000 ] - [ -0.0005023000000000, -0.0000540800000000, 0.0004378300000000 ] - [ 0.0001465800000000, 0.0005570900000000, -0.0002353600000000 ] - [ -0.0004396100000000, -0.0004267500000000, 0.0001458800000000 ] - [ -0.0003133400000000, -0.0005065600000000, -0.0009046400000000 ] - [ -0.0007279800000000, 0.0006012600000000, 0.0002778700000000 ] - [ -0.0013164800000000, -0.0000186400000000, 0.0014909200000000 ] - [ 0.0001929000000000, 0.0001483200000000, 0.0000194100000000 ] - [ 0.0003201500000000, 0.0010598000000000, 0.0005218700000000 ] - [ -0.0002562900000000, 0.0000618400000000, -0.0010568900000000 ] - [ -0.0000628500000000, 0.0000532300000000, -0.0001264200000000 ] - [ 0.0328376700000000, -0.0334611100000000, 0.0019079700000000 ] - [ 0.0002741100000000, -0.0005663400000000, 0.0001538600000000 ] - [ -0.0045520900000000, -0.0214401200000000, -0.0162692200000000 ] - [ -0.0004740600000000, -0.0001359000000000, -0.0000298300000000 ] - [ 0.0001385400000000, 0.0006150100000000, -0.0000853400000000 ] - [ -0.0039152100000000, -0.0156715600000000, 0.0070071500000000 ] - [ 0.0146416400000000, -0.0008051500000000, 0.0031011700000000 ] - [ 0.0005746500000000, -0.0017480800000000, -0.0018175200000000 ] - [ -0.0002155600000000, -0.0002875500000000, 0.0006210500000000 ] - [ 0.0003659200000000, 0.0000807500000000, -0.0003434900000000 ] - [ 0.0005834200000000, -0.0000973300000000, 0.0000431400000000 ] - [ 0.0004415500000000, 0.0001956100000000, -0.0000907700000000 ] - [ -0.0002608000000000, 0.0003689700000000, 0.0002094200000000 ] - [ 0.0191613000000000, -0.0198391100000000, -0.0098500100000000 ] - [ 0.0000066000000000, 0.0001887400000000, 0.0000689200000000 ] - [ 0.0002547600000000, -0.0001462500000000, 0.0001440800000000 ] - [ -0.0000533900000000, -0.0001125000000000, -0.0002467400000000 ] - [ -0.0001532000000000, 0.0001588400000000, -0.0002843100000000 ] - [ -0.0002031000000000, 0.0000377000000000, 0.0002660700000000 ] - [ -0.0015414600000000, -0.0031786700000000, -0.0032234800000000 ] - [ 0.0000737300000000, -0.0002301400000000, -0.0003943600000000 ] - [ -0.0000867000000000, 0.0001867800000000, 0.0002190100000000 ] - [ -0.0005514000000000, -0.0012822900000000, 0.0014797500000000 ] - [ -0.0002909400000000, 0.0001132400000000, -0.0000829200000000 ] - [ 0.0005394000000000, -0.0005436400000000, 0.0001619200000000 ] - [ 0.0004955500000000, 0.0002182500000000, 0.0004040200000000 ] - [ 0.0001427100000000, 0.0000550500000000, -0.0001763000000000 ] - [ -0.0000241700000000, 0.0001822500000000, 0.0002818400000000 ] - [ 0.0009276900000000, -0.0003285400000000, -0.0003656300000000 ] - [ 0.0020469200000000, -0.0018549100000000, 0.0026555600000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000955000000000, -0.0000324300000000, 0.0003290300000000 ] - [ -0.0270674700000000, -0.0206340900000000, -0.1194267800000000 ] - [ -0.0003362500000000, -0.0000271000000000, 0.0004594800000000 ] - [ 0.0004707200000000, -0.0001150000000000, -0.0018147300000000 ] - [ -0.0003195500000000, -0.0003496900000000, 0.0002890500000000 ] - [ 0.0025976900000000, 0.0051741600000000, 0.0151297700000000 ] - [ -0.0002378600000000, 0.0000756000000000, 0.0003460900000000 ] - [ -0.0001727000000000, 0.0003611500000000, 0.0003888000000000 ] - [ -0.0002269400000000, -0.0002051500000000, -0.0018143100000000 ] - [ 0.0019981800000000, -0.0009990500000000, 0.0076514000000000 ] - [ -0.0061611500000000, 0.0011156100000000, 0.0245804700000000 ] - [ -0.0001611800000000, -0.0000552400000000, 0.0003215300000000 ] - [ -0.0001584000000000, 0.0013041800000000, -0.0020156100000000 ] - [ -0.0026887800000000, 0.0016253700000000, -0.0018827400000000 ] - [ -0.0011719600000000, 0.0000501700000000, 0.0000967700000000 ] - [ -0.0001499100000000, 0.0004876300000000, -0.0002320500000000 ] - [ -0.0011298800000000, -0.0016733500000000, 0.0017707700000000 ] - [ 0.0006035900000000, 0.0014391800000000, -0.0007599900000000 ] - [ 0.0003702100000000, -0.0004086500000000, 0.0001207200000000 ] - [ 0.0005504300000000, 0.0000727200000000, 0.0006151300000000 ] - [ 0.0000603500000000, -0.0002483600000000, -0.0001725800000000 ] - [ 0.0018357900000000, -0.0025955800000000, -0.0009534000000000 ] - [ 0.0001389800000000, 0.0002522600000000, -0.0001070500000000 ] - [ 0.0003577100000000, -0.0006556600000000, -0.0002640300000000 ] - [ -0.0001228000000000, 0.0001094700000000, 0.0001174300000000 ] - [ -0.0004716300000000, -0.0003828500000000, 0.0002933200000000 ] - [ -0.0001448600000000, 0.0003394700000000, 0.0005804200000000 ] - [ 0.0004894900000000, 0.0005598500000000, 0.0001139700000000 ] - [ 0.0005841100000000, -0.0002493600000000, 0.0003368000000000 ] - [ 0.0004651100000000, -0.0000671500000000, 0.0004158100000000 ] - [ -0.0003486800000000, -0.0002292900000000, -0.0001576200000000 ] - [ -0.0005336700000000, -0.0003431600000000, 0.0002640700000000 ] - [ 0.0245520400000000, 0.0043613400000000, 0.0246755200000000 ] - [ 0.0001231700000000, 0.0005085500000000, -0.0006038600000000 ] - [ -0.0002378200000000, 0.0005203900000000, -0.0001771600000000 ] - [ 0.0006125100000000, -0.0000340600000000, -0.0002798200000000 ] - [ -0.0032971100000000, -0.0076303500000000, 0.0004458900000000 ] - [ 0.0003595000000000, 0.0000372700000000, -0.0066738100000000 ] - [ -0.0004952500000000, 0.0004369100000000, 0.0004353200000000 ] - [ 0.0001766500000000, 0.0003591200000000, 0.0000167300000000 ] - [ 0.0001015900000000, -0.0004917000000000, 0.0004120200000000 ] - [ -0.0016278400000000, 0.0003584400000000, -0.0031695800000000 ] - [ -0.0004488800000000, 0.0006102100000000, 0.0002563300000000 ] - [ -0.0003822000000000, -0.0002550700000000, -0.0007789400000000 ] - [ 0.0006637200000000, -0.0003428100000000, -0.0003141900000000 ] - [ -0.0000594900000000, 0.0006171100000000, 0.0006535000000000 ] - [ -0.0003554200000000, 0.0008475300000000, -0.0032695400000000 ] - [ -0.0000331500000000, 0.0002950500000000, -0.0004189500000000 ] - [ 0.0009121400000000, -0.0001934700000000, 0.0064020100000000 ] - [ 0.0000981600000000, -0.0004383600000000, 0.0001345100000000 ] - [ 0.0085501500000000, 0.0277752200000000, 0.0242887100000000 ] - [ -0.0005803300000000, -0.0000779800000000, 0.0001988200000000 ] - [ 0.0000583400000000, 0.0007132100000000, -0.0002538900000000 ] - [ -0.0095167800000000, -0.0203162200000000, 0.0134753600000000 ] - [ 0.0120081400000000, 0.0006061500000000, 0.0047643800000000 ] - [ 0.0011049200000000, -0.0007925700000000, 0.0007773800000000 ] - [ -0.0004344600000000, 0.0002520000000000, 0.0007119200000000 ] - [ 0.0001736000000000, -0.0001743100000000, -0.0001810200000000 ] - [ 0.0004711700000000, -0.0001091300000000, -0.0002501700000000 ] - [ -0.0004382800000000, -0.0000879600000000, 0.0006084500000000 ] - [ -0.0005974200000000, 0.0008086100000000, 0.0006624400000000 ] - [ -0.0050028400000000, 0.0106024900000000, 0.0104009800000000 ] - [ 0.0002027600000000, 0.0001986900000000, 0.0001892000000000 ] - [ 0.0001351700000000, 0.0000118700000000, 0.0004488900000000 ] - [ -0.0003239200000000, -0.0001653300000000, -0.0005359700000000 ] - [ -0.0000030000000000, 0.0001034200000000, -0.0003129500000000 ] - [ -0.0001564900000000, 0.0001749000000000, 0.0002473600000000 ] - [ 0.0019612300000000, 0.0006373600000000, 0.0046538100000000 ] - [ -0.0019865700000000, -0.0001571500000000, -0.0019362400000000 ] - [ 0.0000715900000000, 0.0004589900000000, 0.0000013200000000 ] - [ -0.0003508800000000, -0.0004133700000000, -0.0001103000000000 ] - [ -0.0004783600000000, -0.0001950800000000, 0.0001058200000000 ] - [ 0.0002601300000000, -0.0005181400000000, -0.0000479700000000 ] - [ 0.0009305800000000, -0.0002253800000000, 0.0005945700000000 ] - [ 0.0002799000000000, -0.0001981500000000, -0.0006347300000000 ] - [ 0.0001143600000000, 0.0001976200000000, 0.0001689800000000 ] - [ 0.0014189600000000, -0.0022896300000000, -0.0024094300000000 ] - [ 0.0024517900000000, -0.0000819000000000, 0.0020083500000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004025200000000, 0.0003073700000000, 0.0000124400000000 ] - [ 0.0266268900000000, 0.0197670700000000, 0.1184349200000000 ] - [ -0.0001513500000000, 0.0003230900000000, -0.0001179300000000 ] - [ -0.0006673600000000, 0.0003368300000000, 0.0010061300000000 ] - [ 0.0001115300000000, 0.0001339500000000, -0.0010948800000000 ] - [ -0.0025986300000000, -0.0056726900000000, -0.0151067000000000 ] - [ 0.0002315700000000, 0.0005071500000000, -0.0000180100000000 ] - [ 0.0000706100000000, -0.0000785800000000, -0.0012020900000000 ] - [ 0.0005125400000000, 0.0002582100000000, 0.0010073400000000 ] - [ -0.0017144800000000, 0.0009567400000000, -0.0085507900000000 ] - [ 0.0065785400000000, -0.0013456900000000, -0.0237146400000000 ] - [ -0.0003332100000000, -0.0002408400000000, 0.0000018600000000 ] - [ 0.0001501600000000, -0.0012947500000000, 0.0019562300000000 ] - [ 0.0026591200000000, -0.0019361200000000, 0.0008375900000000 ] - [ 0.0011662500000000, -0.0000531100000000, 0.0000206000000000 ] - [ 0.0001103200000000, -0.0001694000000000, -0.0008351500000000 ] - [ 0.0011273800000000, 0.0016738000000000, -0.0016262300000000 ] - [ -0.0003105700000000, -0.0013208900000000, -0.0003002200000000 ] - [ -0.0000737400000000, 0.0002815600000000, -0.0011920100000000 ] - [ -0.0005665800000000, -0.0000683100000000, -0.0006766500000000 ] - [ -0.0003087700000000, 0.0000485200000000, -0.0008894300000000 ] - [ -0.0020810300000000, 0.0027981800000000, -0.0001046600000000 ] - [ -0.0001405800000000, -0.0002559300000000, -0.0005287200000000 ] - [ -0.0003518400000000, 0.0006655600000000, -0.0003915300000000 ] - [ -0.0002313100000000, 0.0002872700000000, -0.0005124300000000 ] - [ -0.0001008200000000, -0.0002923600000000, 0.0001448100000000 ] - [ -0.0000510700000000, 0.0000806000000000, 0.0006414000000000 ] - [ -0.0004787900000000, 0.0002899000000000, -0.0003082400000000 ] - [ 0.0002832500000000, 0.0000954000000000, 0.0000994900000000 ] - [ 0.0000027600000000, 0.0000370900000000, 0.0008059700000000 ] - [ 0.0000598300000000, -0.0001773300000000, 0.0014107100000000 ] - [ 0.0002380500000000, -0.0004894500000000, 0.0001763100000000 ] - [ -0.0231575900000000, -0.0042491200000000, -0.0243001500000000 ] - [ -0.0002759000000000, -0.0002394900000000, 0.0006690100000000 ] - [ -0.0001358100000000, 0.0005805300000000, 0.0003113900000000 ] - [ 0.0001161800000000, 0.0004701900000000, 0.0000920700000000 ] - [ 0.0031150100000000, 0.0066050000000000, -0.0005518200000000 ] - [ -0.0005380800000000, -0.0002928400000000, 0.0067449500000000 ] - [ -0.0004881000000000, -0.0000325800000000, -0.0000436200000000 ] - [ -0.0009146600000000, 0.0000520400000000, -0.0002014600000000 ] - [ 0.0000536400000000, -0.0005571600000000, -0.0000120800000000 ] - [ 0.0015276400000000, -0.0007841800000000, 0.0028648900000000 ] - [ -0.0003166000000000, 0.0002606000000000, -0.0001251000000000 ] - [ 0.0008777800000000, 0.0001215200000000, 0.0003746300000000 ] - [ -0.0003814100000000, 0.0006017700000000, 0.0007199600000000 ] - [ -0.0002044300000000, -0.0002329000000000, 0.0005720300000000 ] - [ 0.0001292200000000, -0.0000098300000000, 0.0036454600000000 ] - [ -0.0001257000000000, 0.0002127800000000, 0.0000183900000000 ] - [ -0.0004159500000000, 0.0002696600000000, -0.0052069600000000 ] - [ -0.0004634800000000, -0.0006616900000000, -0.0000045100000000 ] - [ -0.0095776500000000, -0.0279086200000000, -0.0243371500000000 ] - [ -0.0001600300000000, -0.0003394300000000, -0.0003933200000000 ] - [ 0.0000813000000000, 0.0003376800000000, 0.0006485900000000 ] - [ 0.0102029000000000, 0.0210672300000000, -0.0141096500000000 ] - [ -0.0109911600000000, -0.0003977000000000, -0.0046296300000000 ] - [ -0.0020776500000000, 0.0003979400000000, -0.0004280600000000 ] - [ 0.0002323200000000, -0.0006705600000000, 0.0005131300000000 ] - [ 0.0002708800000000, 0.0002877400000000, -0.0001724500000000 ] - [ 0.0006763400000000, -0.0001178000000000, 0.0003847400000000 ] - [ 0.0009504700000000, 0.0001962600000000, -0.0010072700000000 ] - [ 0.0004386700000000, -0.0010761600000000, -0.0006001300000000 ] - [ 0.0049039300000000, -0.0106151700000000, -0.0097298600000000 ] - [ -0.0001199900000000, 0.0001741500000000, 0.0002203000000000 ] - [ 0.0007261300000000, 0.0001462800000000, -0.0000088600000000 ] - [ -0.0000285200000000, -0.0002230200000000, 0.0001439600000000 ] - [ -0.0003175500000000, 0.0002251500000000, -0.0000405500000000 ] - [ -0.0002111700000000, -0.0002912600000000, 0.0001596700000000 ] - [ -0.0021660400000000, -0.0010472800000000, -0.0049549900000000 ] - [ 0.0022805200000000, -0.0001005500000000, 0.0023628300000000 ] - [ -0.0002024600000000, -0.0000175900000000, -0.0003565200000000 ] - [ -0.0004070700000000, -0.0004494500000000, 0.0002614000000000 ] - [ 0.0001548600000000, -0.0001415900000000, -0.0004604000000000 ] - [ 0.0005785600000000, -0.0001269300000000, 0.0004443000000000 ] - [ -0.0010727800000000, 0.0004958900000000, -0.0005321400000000 ] - [ 0.0000268800000000, 0.0001998400000000, 0.0007027300000000 ] - [ -0.0004817300000000, -0.0000795300000000, 0.0002422400000000 ] - [ -0.0006750600000000, 0.0018454700000000, 0.0022718500000000 ] - [ -0.0016078000000000, 0.0006618500000000, -0.0015473500000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014277200000000, 0.0000775500000000, -0.0010032600000000 ] - [ -0.0001984500000000, 0.0009085700000000, -0.0005587200000000 ] - [ 0.0000077700000000, -0.0003686300000000, 0.0008160700000000 ] - [ -0.0000802500000000, -0.0018800000000000, 0.0007876800000000 ] - [ 0.0000126600000000, -0.0001325900000000, -0.0006229300000000 ] - [ 0.0003166300000000, 0.0002201000000000, 0.0006863800000000 ] - [ 0.0021512100000000, 0.0006522500000000, 0.0013004200000000 ] - [ 0.0001122400000000, 0.0002835400000000, 0.0001555600000000 ] - [ 0.0027294600000000, -0.0002833800000000, -0.0014645400000000 ] - [ 0.0001350100000000, 0.0000628100000000, -0.0007453900000000 ] - [ -0.0000755700000000, 0.0018396300000000, -0.0000983200000000 ] - [ -0.0007181300000000, -0.0011362000000000, -0.0006996000000000 ] - [ -0.0122809100000000, -0.0000149600000000, -0.0001114800000000 ] - [ -0.0005389400000000, -0.0008857500000000, -0.0005857400000000 ] - [ 0.0005583600000000, -0.0003895200000000, 0.0000644500000000 ] - [ 0.0007863100000000, -0.0001914900000000, -0.0007525800000000 ] - [ -0.0006539200000000, -0.0000080600000000, 0.0000646400000000 ] - [ -0.0003278800000000, 0.0008437100000000, -0.0009591900000000 ] - [ -0.0000368300000000, 0.0001156400000000, -0.0005262700000000 ] - [ 0.0001808700000000, -0.0003359800000000, -0.0000306200000000 ] - [ -0.0002650900000000, -0.0010478200000000, -0.0003076200000000 ] - [ 0.0006909300000000, 0.0000953600000000, -0.0000446500000000 ] - [ 0.0000916700000000, 0.0001930600000000, -0.0003230200000000 ] - [ 0.0004266600000000, 0.0002545900000000, -0.0003227700000000 ] - [ -0.0002831900000000, 0.0003358200000000, -0.0002862100000000 ] - [ -0.0001099000000000, -0.0001840600000000, -0.0000986000000000 ] - [ -0.0001158100000000, 0.0004162700000000, 0.0004685800000000 ] - [ 0.0001517900000000, 0.0003857600000000, 0.0000352600000000 ] - [ 0.0005137500000000, -0.0001256900000000, 0.0003276800000000 ] - [ 0.0000042000000000, -0.0000272500000000, 0.0007297900000000 ] - [ -0.0000717500000000, -0.0002741300000000, 0.0006398200000000 ] - [ -0.0005159700000000, -0.0002709000000000, 0.0003766800000000 ] - [ -0.0002959100000000, 0.0008647000000000, 0.0001346800000000 ] - [ 0.0001333500000000, 0.0004003700000000, 0.0003976700000000 ] - [ -0.0003066000000000, 0.0006165200000000, 0.0000800700000000 ] - [ 0.0000027700000000, 0.0003313200000000, 0.0001248300000000 ] - [ -0.0001532800000000, -0.0005766100000000, -0.0002487700000000 ] - [ -0.0003989600000000, -0.0004419200000000, 0.0005201100000000 ] - [ -0.0010203200000000, -0.0000694900000000, 0.0000256800000000 ] - [ -0.0004012900000000, 0.0003630300000000, -0.0001539600000000 ] - [ 0.0001165200000000, -0.0003319900000000, 0.0003677500000000 ] - [ -0.0002107600000000, -0.0003297800000000, -0.0001358400000000 ] - [ -0.0007540400000000, 0.0004525200000000, 0.0002082100000000 ] - [ 0.0001342500000000, -0.0001878200000000, -0.0002359100000000 ] - [ 0.0008661800000000, -0.0008687800000000, -0.0008945300000000 ] - [ -0.0008580400000000, -0.0006400000000000, 0.0001174300000000 ] - [ -0.0001970900000000, 0.0005506400000000, 0.0004248200000000 ] - [ -0.0003034700000000, 0.0005490600000000, -0.0001405700000000 ] - [ 0.0006446900000000, -0.0004227000000000, 0.0002866400000000 ] - [ -0.0001137800000000, -0.0002374000000000, -0.0000828300000000 ] - [ -0.0004208100000000, 0.0001729800000000, 0.0001790400000000 ] - [ -0.0003951600000000, -0.0002629500000000, -0.0000951100000000 ] - [ -0.0000433200000000, 0.0006197100000000, 0.0000576300000000 ] - [ 0.0001625800000000, 0.0000255700000000, 0.0001039700000000 ] - [ 0.0006825100000000, -0.0001033100000000, 0.0000739900000000 ] - [ -0.0003686000000000, -0.0003151300000000, 0.0003141000000000 ] - [ -0.0005945600000000, 0.0001419100000000, 0.0014296000000000 ] - [ -0.0001008100000000, 0.0001835300000000, -0.0001761900000000 ] - [ 0.0004537400000000, -0.0002441200000000, 0.0000057000000000 ] - [ 0.0006250500000000, -0.0012506500000000, 0.0034836600000000 ] - [ -0.0000675200000000, -0.0002351300000000, -0.0003650600000000 ] - [ 0.0014764200000000, -0.0000702600000000, 0.0012699000000000 ] - [ 0.0001277000000000, 0.0002026200000000, 0.0003470300000000 ] - [ 0.0004480300000000, 0.0002673600000000, 0.0001015600000000 ] - [ 0.0000256500000000, -0.0000300900000000, -0.0002167100000000 ] - [ -0.0001935400000000, 0.0003265400000000, -0.0002250800000000 ] - [ -0.0001810700000000, -0.0000730000000000, 0.0001329500000000 ] - [ 0.0012438400000000, -0.0004655300000000, -0.0036993600000000 ] - [ 0.0001613700000000, -0.0000550000000000, 0.0001347000000000 ] - [ 0.0026980600000000, 0.0034369300000000, 0.0011707300000000 ] - [ -0.0003355300000000, -0.0004686500000000, 0.0001115200000000 ] - [ 0.0028478900000000, -0.0008761800000000, -0.0018058300000000 ] - [ 0.0002379100000000, -0.0005475000000000, 0.0002229700000000 ] - [ 0.0000750600000000, 0.0001009400000000, 0.0003418700000000 ] - [ -0.0003952100000000, 0.0004472300000000, -0.0008201200000000 ] - [ -0.0000611600000000, 0.0002443800000000, 0.0002357700000000 ] - [ 0.0004103700000000, -0.0001156900000000, -0.0002213700000000 ] - [ 0.0005722600000000, -0.0002064700000000, 0.0002011500000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009159400000000, 0.0002020700000000, 0.0013283000000000 ] - [ 0.0001351100000000, -0.0011940000000000, -0.0002513200000000 ] - [ -0.0005052900000000, 0.0006614100000000, -0.0004805600000000 ] - [ -0.0001165700000000, 0.0021129900000000, -0.0016174700000000 ] - [ -0.0002195800000000, -0.0000795500000000, -0.0001858400000000 ] - [ -0.0003266300000000, -0.0007894800000000, -0.0003484100000000 ] - [ -0.0021591600000000, -0.0000817300000000, -0.0009579400000000 ] - [ -0.0002042700000000, -0.0000007600000000, -0.0009633000000000 ] - [ -0.0024018300000000, 0.0003404500000000, 0.0006322000000000 ] - [ 0.0001509900000000, -0.0001262800000000, -0.0000648500000000 ] - [ 0.0005919600000000, -0.0021141400000000, 0.0004287600000000 ] - [ 0.0002479000000000, 0.0008318100000000, 0.0010310200000000 ] - [ 0.0122116400000000, -0.0000150100000000, -0.0001116400000000 ] - [ 0.0004848000000000, 0.0005690800000000, -0.0004698600000000 ] - [ -0.0005560400000000, 0.0003860800000000, 0.0000643800000000 ] - [ -0.0008300400000000, 0.0005049800000000, -0.0003057900000000 ] - [ 0.0006504800000000, 0.0000086700000000, 0.0000645800000000 ] - [ 0.0006215700000000, -0.0007236800000000, -0.0001018100000000 ] - [ 0.0003320900000000, -0.0002320900000000, -0.0005316800000000 ] - [ -0.0001790500000000, 0.0003353800000000, -0.0000304600000000 ] - [ 0.0000151500000000, 0.0008458600000000, -0.0007488600000000 ] - [ -0.0009403000000000, 0.0001035700000000, -0.0010179900000000 ] - [ -0.0000930800000000, -0.0001945900000000, -0.0003228600000000 ] - [ -0.0004266000000000, -0.0002546500000000, -0.0003225600000000 ] - [ -0.0000783400000000, 0.0000588600000000, -0.0001197600000000 ] - [ -0.0004590800000000, -0.0004892900000000, 0.0005333600000000 ] - [ -0.0000785600000000, 0.0000057300000000, 0.0007567500000000 ] - [ -0.0001396900000000, 0.0004626600000000, -0.0002218900000000 ] - [ 0.0003545200000000, -0.0000294200000000, 0.0001077400000000 ] - [ 0.0004607700000000, -0.0000106800000000, 0.0004969600000000 ] - [ -0.0001943400000000, -0.0001074200000000, 0.0005848000000000 ] - [ 0.0002154700000000, -0.0005569400000000, 0.0000632500000000 ] - [ 0.0007360600000000, -0.0009785100000000, -0.0005035700000000 ] - [ -0.0002936900000000, -0.0001299900000000, -0.0003327800000000 ] - [ -0.0000653400000000, 0.0004858500000000, 0.0000526900000000 ] - [ 0.0007261900000000, 0.0001049600000000, -0.0003101700000000 ] - [ 0.0001625500000000, -0.0002730400000000, 0.0000621000000000 ] - [ 0.0002483000000000, 0.0001710300000000, -0.0004520800000000 ] - [ 0.0000376100000000, 0.0004671500000000, 0.0003698000000000 ] - [ -0.0003400800000000, 0.0000488400000000, -0.0000304100000000 ] - [ 0.0000311300000000, -0.0007159800000000, 0.0000284400000000 ] - [ 0.0000847400000000, -0.0001138800000000, -0.0002240100000000 ] - [ -0.0000194600000000, 0.0004242600000000, -0.0000742600000000 ] - [ 0.0003833600000000, 0.0000782400000000, -0.0001597500000000 ] - [ -0.0005759100000000, 0.0011122500000000, 0.0012960700000000 ] - [ 0.0005916900000000, 0.0010188800000000, 0.0010999900000000 ] - [ -0.0001039700000000, 0.0002818300000000, 0.0000137300000000 ] - [ 0.0001375900000000, -0.0000453100000000, -0.0002547400000000 ] - [ -0.0001852200000000, 0.0004583400000000, 0.0009450500000000 ] - [ -0.0002612600000000, -0.0008673500000000, 0.0002147000000000 ] - [ -0.0001488900000000, 0.0004998000000000, 0.0002570400000000 ] - [ -0.0003450800000000, -0.0001530700000000, -0.0000936300000000 ] - [ 0.0001920600000000, 0.0004306900000000, 0.0003402200000000 ] - [ 0.0001403900000000, -0.0000474000000000, -0.0000575200000000 ] - [ 0.0004549200000000, 0.0003316100000000, 0.0000587400000000 ] - [ -0.0006157700000000, -0.0000819000000000, 0.0000808100000000 ] - [ 0.0003884700000000, -0.0005622800000000, -0.0002110600000000 ] - [ 0.0005461300000000, -0.0000701500000000, -0.0001808400000000 ] - [ 0.0006907000000000, 0.0000139200000000, 0.0001257200000000 ] - [ -0.0000572500000000, 0.0013223600000000, -0.0037834700000000 ] - [ -0.0000952900000000, -0.0000185000000000, 0.0004326300000000 ] - [ -0.0014091900000000, -0.0003014600000000, -0.0008643500000000 ] - [ -0.0000455500000000, 0.0001721400000000, 0.0000634400000000 ] - [ 0.0004192600000000, -0.0001102800000000, 0.0003370800000000 ] - [ -0.0003750300000000, -0.0003606300000000, -0.0001783000000000 ] - [ -0.0001285000000000, 0.0000025300000000, -0.0001323000000000 ] - [ -0.0001841500000000, -0.0000443700000000, 0.0002768200000000 ] - [ -0.0014622700000000, -0.0000861100000000, 0.0034016300000000 ] - [ 0.0001248600000000, -0.0002041100000000, 0.0002744900000000 ] - [ -0.0027176100000000, -0.0029194500000000, -0.0014840700000000 ] - [ -0.0004338800000000, -0.0004096100000000, 0.0000194300000000 ] - [ -0.0032518600000000, 0.0006079300000000, 0.0014875800000000 ] - [ 0.0005976800000000, -0.0001079000000000, 0.0001735100000000 ] - [ -0.0002006100000000, 0.0001676500000000, -0.0002948800000000 ] - [ 0.0007041300000000, -0.0004406700000000, 0.0008836300000000 ] - [ -0.0003092700000000, -0.0001302800000000, 0.0001793000000000 ] - [ 0.0003175800000000, -0.0003180300000000, 0.0000339600000000 ] - [ 0.0002616600000000, 0.0008601100000000, 0.0001963700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010864300000000, 0.0000140800000000, 0.0017629900000000 ] - [ 0.0007064200000000, 0.0015480900000000, -0.0023758200000000 ] - [ 0.0005310200000000, -0.0009479200000000, 0.0017629900000000 ] - [ 0.0009874800000000, -0.0013858300000000, -0.0023758200000000 ] - [ -0.0003333300000000, -0.0001789900000000, 0.0002376000000000 ] - [ 0.0005554100000000, 0.0009338400000000, 0.0017629900000000 ] - [ 0.0017153200000000, 0.0017122000000000, -0.0003121800000000 ] - [ 0.0000116500000000, 0.0003781600000000, 0.0002376000000000 ] - [ -0.0016939000000000, -0.0001622700000000, -0.0023758200000000 ] - [ 0.0003216700000000, -0.0001991700000000, 0.0002376000000000 ] - [ 0.0006251500000000, -0.0023416100000000, -0.0003121800000000 ] - [ -0.0023404700000000, 0.0006294100000000, -0.0003121800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124421900000000 ] - [ -0.0003766700000000, 0.0007690200000000, -0.0004125800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000320000000000 ] - [ -0.0004812600000000, 0.0004859200000000, -0.0003215000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010002700000000 ] - [ -0.0004776500000000, -0.0007107200000000, -0.0004125800000000 ] - [ 0.0006614500000000, 0.0001738200000000, -0.0003215000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003325700000000 ] - [ -0.0001801900000000, -0.0006597400000000, -0.0003215000000000 ] - [ 0.0008543200000000, -0.0000583000000000, -0.0004125800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001740500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004468800000000 ] - [ 0.0015912300000000, 0.0017928400000000, 0.0039340500000000 ] - [ -0.0001848700000000, -0.0001703300000000, 0.0002271000000000 ] - [ -0.0001209700000000, 0.0003151500000000, 0.0004425000000000 ] - [ 0.0002643300000000, 0.0006368000000000, -0.0000375400000000 ] - [ 0.0002399400000000, -0.0000749400000000, 0.0002271000000000 ] - [ 0.0003334200000000, -0.0000528100000000, 0.0004425000000000 ] - [ -0.0002124400000000, -0.0002623400000000, 0.0004425000000000 ] - [ -0.0000856400000000, -0.0003153500000000, 0.0002971200000000 ] - [ 0.0003332000000000, -0.0030547500000000, -0.0000907600000000 ] - [ 0.0000952500000000, -0.0000772000000000, -0.0004913800000000 ] - [ -0.0001575400000000, 0.0004563500000000, -0.0000904800000000 ] - [ 0.0003040700000000, -0.0000070300000000, 0.0000147700000000 ] - [ -0.0001581200000000, -0.0002598200000000, 0.0000147700000000 ] - [ 0.0000192300000000, 0.0001210900000000, -0.0004913800000000 ] - [ -0.0006722200000000, -0.0000772300000000, 0.0003983200000000 ] - [ -0.0001459500000000, 0.0002668500000000, 0.0000147700000000 ] - [ 0.0004029900000000, -0.0005435500000000, 0.0003983200000000 ] - [ -0.0002719300000000, -0.0001771900000000, -0.0003431000000000 ] - [ -0.0003366100000000, 0.0002517600000000, 0.0002283400000000 ] - [ -0.0000280400000000, -0.0001735600000000, -0.0005389800000000 ] - [ 0.0006860600000000, -0.0001291800000000, -0.0002913600000000 ] - [ -0.0004055400000000, 0.0000478300000000, 0.0011715900000000 ] - [ -0.0000550700000000, 0.0002452700000000, 0.0002271000000000 ] - [ 0.0001643300000000, 0.0000624900000000, -0.0005389800000000 ] - [ 0.0002442000000000, 0.0003272900000000, 0.0011715900000000 ] - [ -0.0000497200000000, -0.0004173900000000, 0.0002283400000000 ] - [ -0.0002302900000000, 0.0002318400000000, 0.0002971200000000 ] - [ -0.0006836500000000, -0.0000894800000000, -0.0000375400000000 ] - [ -0.0001539300000000, 0.0005248400000000, -0.0000845900000000 ] - [ -0.0002195200000000, -0.0011694800000000, 0.0004407200000000 ] - [ 0.0003863300000000, 0.0001656400000000, 0.0002283400000000 ] - [ -0.0003775600000000, -0.0003957200000000, -0.0000845900000000 ] - [ 0.0001613500000000, -0.0003751300000000, 0.0011715900000000 ] - [ 0.0002894200000000, -0.0001469000000000, -0.0003431000000000 ] - [ 0.0004739800000000, -0.0000917400000000, -0.0000904800000000 ] - [ 0.0007570300000000, -0.0022744700000000, 0.0039340500000000 ] - [ -0.0009030300000000, 0.0007748500000000, 0.0004407200000000 ] - [ -0.0004549000000000, -0.0005295500000000, -0.0002913600000000 ] - [ 0.0002358800000000, 0.0000270100000000, 0.0001346300000000 ] - [ 0.0003159200000000, 0.0000835100000000, 0.0002971200000000 ] - [ -0.0001362800000000, 0.0001110600000000, -0.0005389800000000 ] - [ -0.0000174900000000, 0.0003240900000000, -0.0003431000000000 ] - [ -0.0001413400000000, 0.0001907700000000, 0.0001346300000000 ] - [ -0.0023482600000000, 0.0004816300000000, 0.0039340500000000 ] - [ -0.0000945500000000, -0.0002177900000000, 0.0001346300000000 ] - [ 0.0024789000000000, 0.0018159400000000, -0.0000907600000000 ] - [ -0.0003164400000000, -0.0003646100000000, -0.0000904800000000 ] - [ -0.0028120900000000, 0.0012388200000000, -0.0000907600000000 ] - [ 0.0005314900000000, -0.0001291100000000, -0.0000845900000000 ] - [ 0.0011225600000000, 0.0003946300000000, 0.0004407200000000 ] - [ -0.0001144800000000, -0.0000438900000000, -0.0004913800000000 ] - [ -0.0002311500000000, 0.0006587300000000, -0.0002913600000000 ] - [ 0.0004193200000000, -0.0005473200000000, -0.0000375400000000 ] - [ 0.0002692300000000, 0.0006207800000000, 0.0003983200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015981900000000, 0.0002672400000000, -0.0014494900000000 ] - [ -0.0007873900000000, -0.0018424900000000, 0.0015965700000000 ] - [ -0.0010305300000000, 0.0012504500000000, -0.0014494900000000 ] - [ -0.0012019500000000, 0.0016031500000000, 0.0015965700000000 ] - [ 0.0001330800000000, -0.0000369900000000, -0.0010551400000000 ] - [ -0.0005676600000000, -0.0015176900000000, -0.0014494900000000 ] - [ -0.0017345900000000, -0.0011304800000000, 0.0006318000000000 ] - [ -0.0000985700000000, -0.0000967600000000, -0.0010551400000000 ] - [ 0.0019893400000000, 0.0002393400000000, 0.0015965700000000 ] - [ -0.0000345100000000, 0.0001337400000000, -0.0010551400000000 ] - [ -0.0001117200000000, 0.0020674400000000, 0.0006318000000000 ] - [ 0.0018463200000000, -0.0009369600000000, 0.0006318000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121948900000000 ] - [ 0.0003352900000000, -0.0010984800000000, -0.0006474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000852600000000 ] - [ 0.0004381200000000, -0.0001653400000000, -0.0007382800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008945200000000 ] - [ 0.0007836700000000, 0.0008396100000000, -0.0006474200000000 ] - [ -0.0003622500000000, -0.0002967500000000, -0.0007382800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003907900000000 ] - [ -0.0000758700000000, 0.0004620900000000, -0.0007382800000000 ] - [ -0.0011189500000000, 0.0002588700000000, -0.0006474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004721200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001936000000000 ] - [ -0.0019440500000000, -0.0012776600000000, -0.0042066000000000 ] - [ -0.0003844900000000, -0.0005081100000000, 0.0002134900000000 ] - [ -0.0000749200000000, 0.0000994900000000, 0.0007888400000000 ] - [ -0.0002480000000000, 0.0002079900000000, -0.0001512700000000 ] - [ 0.0006322800000000, -0.0000789200000000, 0.0002134900000000 ] - [ 0.0001236300000000, 0.0000151400000000, 0.0007888400000000 ] - [ -0.0000487000000000, -0.0001146300000000, 0.0007888400000000 ] - [ -0.0002203200000000, -0.0005197700000000, 0.0001402500000000 ] - [ 0.0000995300000000, 0.0029190200000000, -0.0002935500000000 ] - [ -0.0002591200000000, 0.0003402100000000, 0.0005659400000000 ] - [ -0.0002140700000000, 0.0006488400000000, 0.0002201500000000 ] - [ 0.0004217700000000, 0.0004471600000000, -0.0002033100000000 ] - [ 0.0001763700000000, -0.0005888400000000, -0.0002033100000000 ] - [ -0.0001650700000000, -0.0003945100000000, 0.0005659400000000 ] - [ -0.0003135600000000, 0.0004789300000000, -0.0000073800000000 ] - [ -0.0005981400000000, 0.0001416900000000, -0.0002033100000000 ] - [ -0.0002579900000000, -0.0005110200000000, -0.0000073800000000 ] - [ 0.0001526800000000, -0.0002655700000000, -0.0000132800000000 ] - [ -0.0004334200000000, 0.0006201300000000, -0.0000988300000000 ] - [ 0.0005489200000000, 0.0000637500000000, 0.0001488700000000 ] - [ -0.0004138600000000, 0.0004017700000000, 0.0006970000000000 ] - [ 0.0001457400000000, 0.0003292900000000, 0.0000665800000000 ] - [ -0.0002477900000000, 0.0005870300000000, 0.0002134900000000 ] - [ -0.0003296700000000, 0.0004435100000000, 0.0001488700000000 ] - [ 0.0002123000000000, -0.0002908600000000, 0.0000665800000000 ] - [ -0.0003203400000000, -0.0006854100000000, -0.0000988300000000 ] - [ -0.0003399800000000, 0.0004506900000000, 0.0001402500000000 ] - [ -0.0000561200000000, -0.0003187600000000, -0.0001512700000000 ] - [ 0.0003046000000000, 0.0005320800000000, 0.0004770200000000 ] - [ 0.0005172600000000, 0.0011525200000000, -0.0003997000000000 ] - [ 0.0007537500000000, 0.0000652800000000, -0.0000988300000000 ] - [ -0.0006130900000000, -0.0000022500000000, 0.0004770200000000 ] - [ -0.0003580500000000, -0.0000384300000000, 0.0000665800000000 ] - [ 0.0001536500000000, 0.0002650100000000, -0.0000132800000000 ] - [ 0.0006689500000000, -0.0001390300000000, 0.0002201500000000 ] - [ -0.0001344700000000, 0.0023224300000000, -0.0042066000000000 ] - [ 0.0007394900000000, -0.0010242200000000, -0.0003997000000000 ] - [ 0.0005548800000000, 0.0001575300000000, 0.0006970000000000 ] - [ -0.0001530500000000, 0.0003509400000000, 0.0002747200000000 ] - [ 0.0005602900000000, 0.0000690900000000, 0.0001402500000000 ] - [ -0.0002192500000000, -0.0005072600000000, 0.0001488700000000 ] - [ -0.0003063300000000, 0.0000005600000000, -0.0000132800000000 ] - [ -0.0002274000000000, -0.0003080100000000, 0.0002747200000000 ] - [ 0.0020785100000000, -0.0010447600000000, -0.0042066000000000 ] - [ 0.0003804400000000, -0.0000429200000000, 0.0002747200000000 ] - [ -0.0025777100000000, -0.0013733100000000, -0.0002935500000000 ] - [ -0.0004548800000000, -0.0005098100000000, 0.0002201500000000 ] - [ 0.0024781800000000, -0.0015457000000000, -0.0002935500000000 ] - [ 0.0003085000000000, -0.0005298300000000, 0.0004770200000000 ] - [ -0.0012567400000000, -0.0001283100000000, -0.0003997000000000 ] - [ 0.0004241900000000, 0.0000543000000000, 0.0005659400000000 ] - [ -0.0001410100000000, -0.0005593000000000, 0.0006970000000000 ] - [ 0.0003041200000000, 0.0001107800000000, -0.0001512700000000 ] - [ 0.0005715500000000, 0.0000320800000000, -0.0000073800000000 ]- atom: 14 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004343200000000, 0.0025255400000000, 0.0000971700000000 ] - [ 0.0025905300000000, 0.0020917300000000, -0.0030587200000000 ] - [ -0.0003940400000000, -0.0003081600000000, -0.0005957400000000 ] - [ -0.0004827400000000, -0.0005161000000000, 0.0005590500000000 ] - [ -0.0001042500000000, -0.0000969900000000, -0.0006239600000000 ] - [ 0.0028906000000000, 0.0018096000000000, 0.0030566500000000 ] - [ 0.0000119900000000, 0.0005019600000000, 0.0003979100000000 ] - [ 0.0000909100000000, 0.0002011900000000, -0.0005338900000000 ] - [ 0.0012800300000000, 0.0009272900000000, 0.0009489300000000 ] - [ 0.0004219600000000, 0.0001236000000000, -0.0002168700000000 ] - [ 0.0005608900000000, -0.0000258400000000, -0.0004306600000000 ] - [ -0.0001871700000000, -0.0001776200000000, 0.0003359400000000 ] - [ -0.0005098100000000, -0.0007627600000000, -0.0003857100000000 ] - [ -0.0154412300000000, -0.0007252300000000, 0.0006969600000000 ] - [ 0.0004845300000000, -0.0001305200000000, 0.0001531800000000 ] - [ 0.0004747600000000, -0.0002649400000000, -0.0006371600000000 ] - [ -0.0008522900000000, -0.0010366500000000, 0.0005293700000000 ] - [ 0.0001198800000000, 0.0008076400000000, -0.0007103500000000 ] - [ 0.0005275100000000, 0.0002900800000000, -0.0004960100000000 ] - [ 0.0008104700000000, -0.0003998200000000, -0.0004916700000000 ] - [ -0.0003294200000000, -0.0002430000000000, -0.0005389900000000 ] - [ 0.0007978000000000, -0.0012017200000000, -0.0005736900000000 ] - [ -0.0002076800000000, 0.0010386500000000, 0.0002509400000000 ] - [ 0.0000140800000000, 0.0011547300000000, -0.0008455800000000 ] - [ -0.0003237000000000, 0.0003645200000000, -0.0002756400000000 ] - [ -0.0001571000000000, -0.0005269300000000, 0.0002549400000000 ] - [ 0.0000679000000000, 0.0001805600000000, 0.0004939500000000 ] - [ 0.0002635700000000, 0.0002735200000000, 0.0001626700000000 ] - [ 0.0005243900000000, 0.0000198900000000, 0.0001993600000000 ] - [ -0.0002338100000000, -0.0003596400000000, 0.0011776400000000 ] - [ -0.0005179900000000, -0.0001981200000000, 0.0003722400000000 ] - [ -0.0005320200000000, -0.0001370400000000, -0.0001156400000000 ] - [ 0.0000997000000000, -0.0016470300000000, -0.0006523700000000 ] - [ -0.0000370000000000, 0.0001330700000000, 0.0000840100000000 ] - [ -0.0002469200000000, 0.0005898000000000, 0.0001044100000000 ] - [ 0.0002824400000000, 0.0006581700000000, 0.0002609700000000 ] - [ -0.0001479100000000, -0.0006038700000000, 0.0001274800000000 ] - [ -0.0005619400000000, -0.0001248100000000, 0.0000694100000000 ] - [ -0.0004771700000000, 0.0000368200000000, -0.0002660200000000 ] - [ -0.0008979900000000, -0.0000131500000000, 0.0003656600000000 ] - [ 0.0003761500000000, -0.0004192500000000, 0.0000801300000000 ] - [ -0.0001571200000000, -0.0004817200000000, -0.0003627800000000 ] - [ -0.0006334600000000, 0.0000748700000000, -0.0001510400000000 ] - [ -0.0004588000000000, -0.0000667900000000, -0.0003767900000000 ] - [ -0.0001570700000000, -0.0001142400000000, 0.0001606700000000 ] - [ -0.0002600000000000, -0.0004534100000000, 0.0005503700000000 ] - [ -0.0000960600000000, 0.0004997600000000, 0.0002930100000000 ] - [ 0.0017663400000000, -0.0010183900000000, 0.0000704600000000 ] - [ 0.0022750400000000, 0.0023000000000000, -0.0013993900000000 ] - [ 0.0008302400000000, 0.0000554000000000, 0.0000118300000000 ] - [ 0.0002626300000000, 0.0000417800000000, -0.0000681100000000 ] - [ -0.0002807100000000, -0.0000458600000000, 0.0001035700000000 ] - [ 0.0001863800000000, 0.0007591200000000, -0.0000106300000000 ] - [ 0.0045309300000000, -0.0041767700000000, -0.0004310600000000 ] - [ 0.0000268400000000, -0.0000549700000000, 0.0003268400000000 ] - [ 0.0029862200000000, 0.0026982500000000, 0.0018701600000000 ] - [ 0.0000510900000000, -0.0000127300000000, 0.0008688300000000 ] - [ 0.0010128400000000, 0.0008971800000000, -0.0007800400000000 ] - [ 0.0004353300000000, -0.0003141500000000, -0.0000035200000000 ] - [ 0.0002780200000000, -0.0000119100000000, -0.0000871300000000 ] - [ -0.0003750200000000, 0.0004213100000000, 0.0001534000000000 ] - [ -0.0001893600000000, -0.0002114100000000, 0.0003980800000000 ] - [ -0.0009418800000000, 0.0002791600000000, -0.0007848300000000 ] - [ 0.0005920600000000, -0.0022125300000000, -0.0003010400000000 ] - [ 0.0000684300000000, -0.0001941000000000, -0.0002211000000000 ] - [ -0.0002902700000000, 0.0001466900000000, -0.0002598900000000 ] - [ -0.0003361400000000, 0.0000217100000000, 0.0002977700000000 ] - [ -0.0003934700000000, 0.0001332600000000, 0.0001584800000000 ] - [ -0.0000012900000000, 0.0000556100000000, -0.0002377100000000 ] - [ 0.0000169200000000, 0.0000110500000000, -0.0003891200000000 ] - [ -0.0005227300000000, -0.0001331800000000, -0.0003917900000000 ] - [ 0.0000272900000000, -0.0000155500000000, -0.0004313400000000 ] - [ 0.0002121500000000, -0.0011210900000000, 0.0003161600000000 ] - [ -0.0009670000000000, -0.0003917000000000, -0.0005399800000000 ] - [ 0.0000539500000000, 0.0002002500000000, 0.0001493100000000 ] - [ -0.0000871700000000, -0.0001544500000000, 0.0004426500000000 ] - [ 0.0000869800000000, -0.0015496200000000, 0.0011730400000000 ] - [ -0.0000343600000000, 0.0003300100000000, 0.0005523600000000 ]- atom: 14 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000540300000000, -0.0022289500000000, 0.0002440000000000 ] - [ -0.0026921200000000, -0.0024137500000000, 0.0022895400000000 ] - [ -0.0001027600000000, 0.0006008000000000, 0.0009344500000000 ] - [ 0.0002802000000000, 0.0007374500000000, -0.0013739000000000 ] - [ -0.0001033300000000, -0.0001154300000000, -0.0001821600000000 ] - [ -0.0029372000000000, -0.0024181000000000, -0.0027561600000000 ] - [ -0.0000202100000000, 0.0000696200000000, -0.0000669900000000 ] - [ -0.0001832100000000, 0.0000816000000000, -0.0002738700000000 ] - [ -0.0009990400000000, -0.0008671200000000, -0.0017636900000000 ] - [ -0.0001334900000000, -0.0001864000000000, -0.0005922800000000 ] - [ -0.0000625900000000, -0.0002590900000000, 0.0007644400000000 ] - [ -0.0003029800000000, -0.0001209000000000, -0.0000062600000000 ] - [ 0.0005134000000000, 0.0007617500000000, 0.0003259900000000 ] - [ 0.0157808600000000, 0.0004772200000000, -0.0016995700000000 ] - [ -0.0004827500000000, 0.0001310400000000, -0.0000252200000000 ] - [ -0.0005225300000000, 0.0005794900000000, -0.0004210400000000 ] - [ 0.0008583000000000, 0.0010388400000000, -0.0004030200000000 ] - [ 0.0001812000000000, -0.0006948300000000, -0.0003478700000000 ] - [ -0.0002292800000000, -0.0004051800000000, -0.0005617200000000 ] - [ -0.0008062900000000, 0.0003986700000000, 0.0004275700000000 ] - [ 0.0000797200000000, 0.0000439500000000, -0.0005188600000000 ] - [ -0.0010501300000000, 0.0014028500000000, -0.0004848400000000 ] - [ 0.0002037300000000, -0.0010442500000000, -0.0008981000000000 ] - [ -0.0000187600000000, -0.0011567900000000, 0.0002009400000000 ] - [ -0.0000334500000000, 0.0000321300000000, -0.0001205900000000 ] - [ -0.0004125200000000, -0.0001499800000000, 0.0001850400000000 ] - [ -0.0002642500000000, 0.0002409500000000, 0.0007325800000000 ] - [ -0.0002504800000000, 0.0005750400000000, -0.0003499400000000 ] - [ 0.0003432800000000, -0.0001758000000000, 0.0002365600000000 ] - [ 0.0006979100000000, 0.0003216100000000, 0.0000465200000000 ] - [ 0.0002525200000000, -0.0001829400000000, 0.0008527900000000 ] - [ 0.0002334600000000, -0.0006906000000000, 0.0005521200000000 ] - [ 0.0003481000000000, 0.0015338300000000, 0.0002899200000000 ] - [ -0.0001194900000000, 0.0001333600000000, -0.0000197000000000 ] - [ -0.0001244600000000, 0.0005114300000000, 0.0000278300000000 ] - [ 0.0004461700000000, -0.0002190500000000, -0.0004420400000000 ] - [ 0.0001549000000000, -0.0002409000000000, -0.0003137000000000 ] - [ 0.0004128200000000, -0.0001429100000000, -0.0000057800000000 ] - [ -0.0005046700000000, 0.0003587300000000, 0.0006575300000000 ] - [ 0.0001540400000000, 0.0004253400000000, -0.0005464000000000 ] - [ -0.0002258100000000, -0.0006301400000000, 0.0003117900000000 ] - [ 0.0000315900000000, 0.0000424200000000, 0.0000064200000000 ] - [ -0.0001393200000000, 0.0007937900000000, 0.0002808400000000 ] - [ 0.0009705300000000, -0.0000398000000000, -0.0000189800000000 ] - [ 0.0004414800000000, 0.0003763500000000, 0.0002535600000000 ] - [ -0.0000044300000000, 0.0008385000000000, 0.0006755200000000 ] - [ -0.0002047100000000, 0.0003317200000000, 0.0001449400000000 ] - [ -0.0018353300000000, 0.0015388100000000, -0.0005183200000000 ] - [ -0.0018673400000000, -0.0023008200000000, 0.0026885100000000 ] - [ -0.0011993700000000, -0.0011549300000000, 0.0001198600000000 ] - [ -0.0008353000000000, 0.0006325600000000, 0.0005010700000000 ] - [ -0.0004613600000000, -0.0003690900000000, -0.0002913700000000 ] - [ -0.0000373900000000, 0.0002918500000000, 0.0004083500000000 ] - [ -0.0044991000000000, 0.0043133200000000, 0.0005099600000000 ] - [ 0.0011074900000000, 0.0002817700000000, -0.0001934500000000 ] - [ -0.0040466200000000, -0.0031642500000000, -0.0015399800000000 ] - [ -0.0002481900000000, -0.0004068300000000, 0.0003554600000000 ] - [ -0.0005610300000000, -0.0007842700000000, 0.0004210300000000 ] - [ 0.0007075400000000, 0.0000843900000000, 0.0001379600000000 ] - [ 0.0002402700000000, 0.0001194900000000, -0.0003096300000000 ] - [ 0.0002193300000000, -0.0006896800000000, -0.0000857700000000 ] - [ 0.0002701900000000, -0.0001634000000000, 0.0000123700000000 ] - [ 0.0010122100000000, 0.0000974100000000, 0.0011878100000000 ] - [ 0.0002857000000000, 0.0023094200000000, 0.0007353700000000 ] - [ -0.0004175400000000, -0.0001972600000000, -0.0001740300000000 ] - [ -0.0000315500000000, 0.0001821600000000, -0.0000999500000000 ] - [ -0.0000277800000000, -0.0001388500000000, 0.0001119700000000 ] - [ 0.0002290700000000, -0.0006317600000000, -0.0005523900000000 ] - [ 0.0002870400000000, -0.0003147600000000, 0.0006511800000000 ] - [ -0.0001434900000000, 0.0004321700000000, 0.0000320400000000 ] - [ -0.0002446800000000, -0.0007460000000000, 0.0005266700000000 ] - [ -0.0003474900000000, -0.0003149400000000, 0.0000757500000000 ] - [ 0.0006264900000000, 0.0004706600000000, 0.0000780900000000 ] - [ 0.0008255900000000, 0.0006454800000000, 0.0005989200000000 ] - [ 0.0002531200000000, -0.0001959700000000, -0.0000825000000000 ] - [ -0.0002790500000000, 0.0002709200000000, -0.0000293400000000 ] - [ 0.0006390200000000, 0.0011202800000000, -0.0013679900000000 ] - [ 0.0008715300000000, 0.0003265600000000, -0.0001558700000000 ]- atom: 14 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0023524600000000, -0.0002214000000000, -0.0017397700000000 ] - [ -0.0004655000000000, -0.0039276500000000, 0.0024843100000000 ] - [ -0.0004053700000000, 0.0005834500000000, 0.0014465800000000 ] - [ 0.0001370400000000, 0.0011095400000000, -0.0018207100000000 ] - [ -0.0001083000000000, -0.0001317900000000, -0.0002193900000000 ] - [ -0.0006332700000000, -0.0042986600000000, -0.0030207400000000 ] - [ 0.0000857800000000, 0.0003641000000000, 0.0004081300000000 ] - [ 0.0000295200000000, 0.0002665400000000, -0.0006234100000000 ] - [ 0.0020970300000000, 0.0002881600000000, 0.0015592300000000 ] - [ -0.0001440500000000, 0.0001800200000000, -0.0008148100000000 ] - [ 0.0001355900000000, 0.0000988900000000, 0.0003509200000000 ] - [ -0.0003683700000000, -0.0001065100000000, -0.0000828500000000 ] - [ -0.0003745700000000, 0.0007273900000000, 0.0009620000000000 ] - [ 0.0073309600000000, -0.0154272700000000, -0.0002107000000000 ] - [ -0.0000695600000000, -0.0002434500000000, -0.0000329300000000 ] - [ 0.0000914900000000, 0.0002045100000000, -0.0005330700000000 ] - [ -0.0006518300000000, 0.0013717700000000, -0.0011156900000000 ] - [ -0.0002670200000000, 0.0008847800000000, -0.0006221700000000 ] - [ -0.0000410300000000, -0.0000762400000000, -0.0005352700000000 ] - [ -0.0001032500000000, -0.0002184800000000, -0.0000813300000000 ] - [ -0.0001197600000000, -0.0003319600000000, -0.0005270300000000 ] - [ -0.0006315600000000, 0.0011234500000000, -0.0005017200000000 ] - [ 0.0000233800000000, 0.0001503400000000, -0.0002380600000000 ] - [ 0.0000910900000000, 0.0000935600000000, -0.0002247000000000 ] - [ -0.0000225600000000, -0.0001168300000000, -0.0002086900000000 ] - [ -0.0002786200000000, -0.0002826300000000, 0.0001622700000000 ] - [ -0.0000156200000000, 0.0003317500000000, 0.0006729200000000 ] - [ -0.0001282100000000, 0.0003673000000000, 0.0000426800000000 ] - [ 0.0003664400000000, -0.0000745000000000, 0.0001924000000000 ] - [ 0.0002083100000000, -0.0000109200000000, 0.0006549700000000 ] - [ 0.0000157300000000, -0.0000545900000000, 0.0007663100000000 ] - [ -0.0003165100000000, -0.0003767800000000, 0.0002717800000000 ] - [ 0.0001062700000000, -0.0005076500000000, -0.0000783800000000 ] - [ -0.0000397500000000, 0.0002167800000000, 0.0000383400000000 ] - [ -0.0000805600000000, 0.0005143100000000, 0.0000658100000000 ] - [ 0.0001633700000000, 0.0003432700000000, -0.0002766800000000 ] - [ -0.0000140400000000, -0.0001817000000000, -0.0002416000000000 ] - [ -0.0000603400000000, -0.0001635900000000, 0.0001019100000000 ] - [ -0.0006129000000000, 0.0001922100000000, 0.0001534300000000 ] - [ 0.0001185600000000, 0.0003189600000000, -0.0006165900000000 ] - [ -0.0000677000000000, -0.0006602600000000, 0.0004282800000000 ] - [ 0.0001100900000000, -0.0000621500000000, -0.0000776100000000 ] - [ -0.0005572900000000, 0.0004514900000000, -0.0000068200000000 ] - [ 0.0005433700000000, 0.0002593200000000, 0.0001576800000000 ] - [ -0.0001775900000000, -0.0000471800000000, -0.0001826700000000 ] - [ -0.0002118000000000, -0.0001072200000000, 0.0004533800000000 ] - [ -0.0000892000000000, 0.0003767200000000, 0.0003860400000000 ] - [ -0.0013080700000000, 0.0006998100000000, 0.0003776500000000 ] - [ 0.0008802900000000, 0.0031198800000000, -0.0014333100000000 ] - [ -0.0010147700000000, -0.0011795500000000, 0.0000958300000000 ] - [ 0.0002866000000000, 0.0004634900000000, -0.0002682200000000 ] - [ -0.0005603100000000, -0.0005158200000000, -0.0001596400000000 ] - [ 0.0001281400000000, 0.0003968300000000, 0.0002512700000000 ] - [ -0.0038393100000000, 0.0050347800000000, 0.0002074200000000 ] - [ 0.0006091800000000, 0.0002973300000000, 0.0004023900000000 ] - [ -0.0009482800000000, 0.0026169400000000, 0.0010213300000000 ] - [ -0.0002299600000000, -0.0002270700000000, 0.0004072500000000 ] - [ -0.0001268100000000, 0.0002028500000000, -0.0000556800000000 ] - [ 0.0005944200000000, -0.0001248100000000, 0.0000528400000000 ] - [ 0.0002355500000000, 0.0001825000000000, -0.0002213700000000 ] - [ 0.0004498700000000, -0.0010630400000000, -0.0001766800000000 ] - [ 0.0000965400000000, -0.0000569000000000, -0.0000110700000000 ] - [ 0.0000002600000000, 0.0000788900000000, 0.0005644200000000 ] - [ -0.0015996800000000, 0.0046435100000000, 0.0008286400000000 ] - [ -0.0001302400000000, -0.0001322900000000, 0.0000228300000000 ] - [ -0.0002293100000000, -0.0000747200000000, -0.0001364800000000 ] - [ 0.0000756800000000, -0.0001379600000000, -0.0000527300000000 ] - [ -0.0001486700000000, -0.0001074300000000, -0.0001177600000000 ] - [ 0.0002269000000000, -0.0000137000000000, 0.0003256000000000 ] - [ -0.0001843300000000, 0.0000922300000000, -0.0003427200000000 ] - [ -0.0004983800000000, -0.0000844300000000, -0.0002511800000000 ] - [ -0.0003183100000000, -0.0005622200000000, 0.0001663000000000 ] - [ 0.0002661100000000, -0.0005460700000000, 0.0003160100000000 ] - [ -0.0008631500000000, 0.0039569200000000, 0.0003274300000000 ] - [ 0.0000793900000000, 0.0000810100000000, 0.0000223700000000 ] - [ -0.0001739400000000, 0.0004082900000000, -0.0000769000000000 ] - [ 0.0006430800000000, -0.0009951100000000, 0.0007422500000000 ] - [ 0.0006511900000000, 0.0003566700000000, 0.0000459400000000 ]- atom: 14 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ -0.0018283300000000, 0.0004830900000000, 0.0020506300000000 ] - [ 0.0003851700000000, 0.0036137800000000, -0.0032736400000000 ] - [ -0.0000927500000000, -0.0002939600000000, -0.0011259700000000 ] - [ -0.0003413700000000, -0.0008980800000000, 0.0010268100000000 ] - [ -0.0001016400000000, -0.0000795700000000, -0.0005890100000000 ] - [ 0.0006165000000000, 0.0037005800000000, 0.0033292400000000 ] - [ -0.0000928400000000, 0.0002090600000000, -0.0000743700000000 ] - [ -0.0001207900000000, 0.0000171000000000, -0.0001843000000000 ] - [ -0.0017929900000000, -0.0002340900000000, -0.0023584200000000 ] - [ 0.0004312500000000, -0.0002424000000000, 0.0000054700000000 ] - [ 0.0003620700000000, -0.0003835800000000, -0.0000164700000000 ] - [ -0.0001233000000000, -0.0001906400000000, 0.0004173400000000 ] - [ 0.0003738800000000, -0.0007239700000000, -0.0010110600000000 ] - [ -0.0072411900000000, 0.0150626100000000, -0.0008558400000000 ] - [ 0.0000719000000000, 0.0002466300000000, 0.0001611700000000 ] - [ -0.0001415400000000, 0.0001112400000000, -0.0005241700000000 ] - [ 0.0006478200000000, -0.0013583100000000, 0.0012266000000000 ] - [ 0.0005695400000000, -0.0007657800000000, -0.0004355000000000 ] - [ 0.0003418100000000, -0.0000385200000000, -0.0005216700000000 ] - [ 0.0001020000000000, 0.0002238000000000, 0.0000232700000000 ] - [ -0.0001301300000000, 0.0001347100000000, -0.0005301600000000 ] - [ 0.0003797900000000, -0.0009271700000000, -0.0005570100000000 ] - [ -0.0000285500000000, -0.0001489400000000, -0.0004041300000000 ] - [ -0.0000957000000000, -0.0000901300000000, -0.0004231400000000 ] - [ -0.0003349500000000, 0.0005127000000000, -0.0001887600000000 ] - [ -0.0002918300000000, -0.0003903600000000, 0.0002774400000000 ] - [ -0.0001779400000000, 0.0000876400000000, 0.0005526400000000 ] - [ 0.0001390600000000, 0.0004823300000000, -0.0002300300000000 ] - [ 0.0005003100000000, -0.0000810200000000, 0.0002427900000000 ] - [ 0.0002602200000000, -0.0000168100000000, 0.0005636200000000 ] - [ -0.0002840300000000, -0.0003242300000000, 0.0004580400000000 ] - [ 0.0000136700000000, -0.0004541200000000, 0.0001685900000000 ] - [ 0.0003454800000000, 0.0003901700000000, -0.0002876800000000 ] - [ -0.0001169900000000, 0.0000482800000000, 0.0000239700000000 ] - [ -0.0002901300000000, 0.0005863500000000, 0.0000665900000000 ] - [ 0.0005642300000000, 0.0000905700000000, 0.0000852800000000 ] - [ 0.0000238600000000, -0.0006652600000000, 0.0000559400000000 ] - [ -0.0000875000000000, -0.0001043100000000, -0.0000390700000000 ] - [ -0.0003709900000000, 0.0002085100000000, 0.0002417300000000 ] - [ -0.0008657100000000, 0.0000918400000000, 0.0004397200000000 ] - [ 0.0002223900000000, -0.0003894400000000, -0.0000366900000000 ] - [ -0.0002336800000000, -0.0003801100000000, -0.0002813200000000 ] - [ -0.0002134200000000, 0.0004300800000000, 0.0001416300000000 ] - [ -0.0000246200000000, -0.0003656600000000, -0.0005505300000000 ] - [ 0.0004597800000000, 0.0003082100000000, 0.0005884200000000 ] - [ -0.0000550100000000, 0.0004905400000000, 0.0007702100000000 ] - [ -0.0002107000000000, 0.0004556800000000, 0.0000537400000000 ] - [ 0.0011571700000000, -0.0001691000000000, -0.0007884300000000 ] - [ -0.0004457400000000, -0.0030661900000000, 0.0026629400000000 ] - [ 0.0006486900000000, 0.0000830100000000, 0.0000343100000000 ] - [ -0.0008486200000000, 0.0002104200000000, 0.0007049600000000 ] - [ -0.0001781600000000, 0.0001032600000000, -0.0000269800000000 ] - [ 0.0000224900000000, 0.0006540200000000, 0.0001455900000000 ] - [ 0.0039067800000000, -0.0049395100000000, -0.0001312400000000 ] - [ 0.0005221800000000, -0.0000676700000000, -0.0002683000000000 ] - [ -0.0000552500000000, -0.0030094700000000, -0.0006353500000000 ] - [ 0.0000342400000000, -0.0001931500000000, 0.0008190800000000 ] - [ 0.0005630200000000, -0.0001009100000000, -0.0002930700000000 ] - [ 0.0005490900000000, -0.0001030700000000, 0.0000806000000000 ] - [ 0.0002813200000000, -0.0000740400000000, -0.0001739800000000 ] - [ -0.0006086000000000, 0.0008011700000000, 0.0002437700000000 ] - [ -0.0000172800000000, -0.0003172200000000, 0.0004198300000000 ] - [ 0.0000809100000000, 0.0002939900000000, -0.0001460000000000 ] - [ 0.0025703800000000, -0.0046816800000000, -0.0003950200000000 ] - [ -0.0002193100000000, -0.0002619300000000, -0.0004189900000000 ] - [ -0.0000915900000000, 0.0004069600000000, -0.0002248900000000 ] - [ -0.0004425500000000, 0.0000203000000000, 0.0004660000000000 ] - [ -0.0000145500000000, -0.0003898300000000, -0.0002751600000000 ] - [ 0.0000591200000000, -0.0002452200000000, 0.0000854800000000 ] - [ 0.0000571500000000, 0.0003511700000000, -0.0000163600000000 ] - [ -0.0002710600000000, -0.0007935200000000, 0.0003815100000000 ] - [ 0.0000003700000000, 0.0002343000000000, -0.0005255000000000 ] - [ 0.0005678600000000, -0.0001065500000000, 0.0000814900000000 ] - [ 0.0007402900000000, -0.0035660300000000, -0.0002510200000000 ] - [ 0.0002286900000000, -0.0000785500000000, 0.0000430800000000 ] - [ -0.0001928700000000, -0.0002936800000000, 0.0004907900000000 ] - [ 0.0000895800000000, 0.0005586000000000, -0.0009111000000000 ] - [ 0.0001841100000000, 0.0003010600000000, 0.0003500100000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002926200000000, -0.0012373700000000, -0.0004179300000000 ] - [ -0.0021022500000000, 0.0010388100000000, -0.0017700700000000 ] - [ -0.0003913500000000, 0.0002958300000000, -0.0000005700000000 ] - [ -0.0000431200000000, 0.0000671000000000, -0.0006359400000000 ] - [ -0.0002223200000000, 0.0000356500000000, -0.0000446000000000 ] - [ 0.0013123000000000, -0.0015304100000000, -0.0014038100000000 ] - [ 0.0003907200000000, 0.0007621000000000, 0.0007349200000000 ] - [ -0.0001940300000000, -0.0000199200000000, -0.0001019700000000 ] - [ 0.0001935900000000, 0.0003295900000000, -0.0008374600000000 ] - [ 0.0007354500000000, -0.0001719800000000, 0.0002496300000000 ] - [ -0.0002923000000000, -0.0001046100000000, 0.0008064500000000 ] - [ -0.0001532400000000, -0.0001243400000000, 0.0003945800000000 ] - [ -0.0000574000000000, 0.0005305500000000, 0.0000862800000000 ] - [ 0.0012587000000000, 0.0009966600000000, -0.0099669200000000 ] - [ 0.0000702400000000, -0.0000217200000000, 0.0001334700000000 ] - [ -0.0001334000000000, 0.0002261100000000, -0.0004267300000000 ] - [ 0.0003233700000000, -0.0004840600000000, 0.0000093600000000 ] - [ 0.0001673000000000, 0.0000129100000000, -0.0005470800000000 ] - [ 0.0001232700000000, -0.0000807400000000, -0.0004276600000000 ] - [ -0.0002238000000000, 0.0001269600000000, 0.0001799800000000 ] - [ -0.0001229300000000, -0.0001104600000000, -0.0003330000000000 ] - [ -0.0002172200000000, 0.0003617600000000, -0.0005475500000000 ] - [ -0.0000697500000000, 0.0002768300000000, -0.0001041000000000 ] - [ 0.0000505300000000, -0.0006717400000000, 0.0000682000000000 ] - [ -0.0002125000000000, 0.0001396500000000, -0.0001978700000000 ] - [ -0.0004334500000000, -0.0002272800000000, 0.0001644900000000 ] - [ 0.0000386400000000, 0.0002676200000000, 0.0007603400000000 ] - [ 0.0000314500000000, 0.0004176100000000, -0.0000544300000000 ] - [ 0.0005073200000000, -0.0002151900000000, 0.0002644400000000 ] - [ 0.0003997800000000, -0.0000034800000000, 0.0005470500000000 ] - [ -0.0002434000000000, -0.0001628600000000, 0.0006508900000000 ] - [ -0.0003032800000000, -0.0003583100000000, 0.0002753200000000 ] - [ 0.0004282900000000, 0.0011820400000000, 0.0012730500000000 ] - [ -0.0000458900000000, 0.0001240400000000, -0.0002474500000000 ] - [ -0.0001819000000000, 0.0004573400000000, -0.0000696800000000 ] - [ 0.0003961500000000, 0.0001613300000000, -0.0001577100000000 ] - [ -0.0000707800000000, -0.0004067200000000, -0.0003103600000000 ] - [ -0.0000786600000000, -0.0001044400000000, -0.0006080200000000 ] - [ -0.0006114400000000, 0.0000511300000000, 0.0003113800000000 ] - [ -0.0003149600000000, 0.0003800600000000, -0.0000997700000000 ] - [ -0.0000340700000000, -0.0005346600000000, 0.0002126500000000 ] - [ -0.0000422500000000, -0.0002360000000000, -0.0002683600000000 ] - [ -0.0005252400000000, 0.0004280000000000, 0.0001629800000000 ] - [ 0.0004689500000000, -0.0001190000000000, -0.0000369600000000 ] - [ -0.0000615800000000, -0.0004372600000000, -0.0003374500000000 ] - [ -0.0001170600000000, 0.0002983700000000, 0.0006299500000000 ] - [ -0.0000798300000000, 0.0005664100000000, 0.0002796600000000 ] - [ -0.0017118100000000, 0.0005658500000000, -0.0001882800000000 ] - [ -0.0029378400000000, -0.0050542100000000, 0.0041718400000000 ] - [ -0.0002350100000000, -0.0005236400000000, 0.0001211600000000 ] - [ 0.0003533200000000, 0.0002140600000000, -0.0000715800000000 ] - [ -0.0003816300000000, -0.0001560100000000, -0.0000643500000000 ] - [ 0.0001437200000000, 0.0004242100000000, 0.0001442900000000 ] - [ 0.0004166600000000, 0.0000232600000000, 0.0020599000000000 ] - [ 0.0006872800000000, 0.0003063500000000, 0.0005751700000000 ] - [ 0.0024017600000000, 0.0037398400000000, 0.0023140200000000 ] - [ -0.0001776400000000, -0.0001735200000000, 0.0005299900000000 ] - [ 0.0000378600000000, -0.0001181000000000, 0.0000762200000000 ] - [ 0.0005713800000000, -0.0000918700000000, -0.0000720100000000 ] - [ 0.0000200700000000, 0.0000474800000000, 0.0000731000000000 ] - [ -0.0000864300000000, -0.0001432600000000, 0.0002518200000000 ] - [ -0.0001491200000000, -0.0003419700000000, -0.0000050100000000 ] - [ 0.0004977400000000, 0.0002522400000000, 0.0007421200000000 ] - [ 0.0006351700000000, -0.0001494900000000, -0.0003057000000000 ] - [ -0.0001631100000000, -0.0002199300000000, -0.0002846800000000 ] - [ -0.0001881200000000, -0.0000557000000000, -0.0003362300000000 ] - [ -0.0002149700000000, -0.0000489500000000, 0.0002681200000000 ] - [ 0.0003547900000000, -0.0005397400000000, -0.0001806600000000 ] - [ 0.0002311700000000, -0.0000680800000000, 0.0001532800000000 ] - [ -0.0000212200000000, 0.0003241200000000, -0.0001542300000000 ] - [ -0.0005570400000000, -0.0003794400000000, -0.0003433600000000 ] - [ -0.0001948400000000, -0.0001921000000000, -0.0001775700000000 ] - [ 0.0004493800000000, -0.0002175400000000, 0.0001900400000000 ] - [ 0.0000308900000000, 0.0007568600000000, 0.0007347300000000 ] - [ 0.0001754100000000, -0.0000365700000000, -0.0003713100000000 ] - [ -0.0001517500000000, 0.0001140500000000, 0.0001743100000000 ] - [ -0.0000781000000000, -0.0006940300000000, 0.0017048800000000 ] - [ 0.0006327600000000, 0.0002639100000000, 0.0000283600000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002068300000000, 0.0015177800000000, 0.0007641800000000 ] - [ 0.0020159400000000, -0.0013179800000000, 0.0009492300000000 ] - [ -0.0001065100000000, -0.0000028700000000, 0.0003369000000000 ] - [ -0.0001548400000000, 0.0001513900000000, -0.0001769000000000 ] - [ 0.0000131800000000, -0.0002500900000000, -0.0007620800000000 ] - [ -0.0013344000000000, 0.0009537900000000, 0.0017456200000000 ] - [ -0.0003944400000000, -0.0001808300000000, -0.0003986800000000 ] - [ 0.0001026900000000, 0.0003071600000000, -0.0007054800000000 ] - [ 0.0000873100000000, -0.0002684100000000, 0.0000100700000000 ] - [ -0.0004558900000000, 0.0001057400000000, -0.0010638800000000 ] - [ 0.0007876700000000, -0.0001813500000000, -0.0004692300000000 ] - [ -0.0003365500000000, -0.0001746200000000, -0.0000636300000000 ] - [ 0.0000585500000000, -0.0005263800000000, -0.0001497000000000 ] - [ -0.0011382800000000, -0.0011315600000000, 0.0088602700000000 ] - [ -0.0000695700000000, 0.0000226800000000, -0.0000062800000000 ] - [ 0.0000826700000000, 0.0000910300000000, -0.0006305700000000 ] - [ -0.0003209700000000, 0.0004875700000000, 0.0001231800000000 ] - [ 0.0001339100000000, 0.0000960100000000, -0.0005100300000000 ] - [ 0.0001754100000000, -0.0000348400000000, -0.0006292200000000 ] - [ 0.0002230700000000, -0.0001245800000000, -0.0002381500000000 ] - [ -0.0001258700000000, -0.0000892400000000, -0.0007239800000000 ] - [ -0.0000304400000000, -0.0001644600000000, -0.0005105000000000 ] - [ 0.0000666900000000, -0.0002784100000000, -0.0005380700000000 ] - [ -0.0000530600000000, 0.0006684100000000, -0.0007143000000000 ] - [ -0.0001449500000000, 0.0002573200000000, -0.0001960900000000 ] - [ -0.0001350500000000, -0.0004476100000000, 0.0002750500000000 ] - [ -0.0002342500000000, 0.0001521400000000, 0.0004636700000000 ] - [ -0.0000180000000000, 0.0004334600000000, -0.0001321500000000 ] - [ 0.0003607100000000, 0.0000595600000000, 0.0001721800000000 ] - [ 0.0000670000000000, -0.0000287700000000, 0.0006733900000000 ] - [ -0.0000270100000000, -0.0002149200000000, 0.0005713200000000 ] - [ 0.0000044300000000, -0.0004721900000000, 0.0001638800000000 ] - [ 0.0000213700000000, -0.0012925500000000, -0.0016185100000000 ] - [ -0.0001111000000000, 0.0001421600000000, 0.0003102600000000 ] - [ -0.0001889500000000, 0.0006441700000000, 0.0002010200000000 ] - [ 0.0003340500000000, 0.0002710400000000, -0.0000302200000000 ] - [ 0.0000848300000000, -0.0004424500000000, 0.0001234500000000 ] - [ -0.0000648500000000, -0.0001653500000000, 0.0006714300000000 ] - [ -0.0003742800000000, 0.0003475000000000, 0.0000851500000000 ] - [ -0.0004248000000000, 0.0000347900000000, -0.0000867400000000 ] - [ 0.0001842800000000, -0.0005162800000000, 0.0001835200000000 ] - [ -0.0000785700000000, -0.0002063400000000, -0.0000915800000000 ] - [ -0.0002426800000000, 0.0004484400000000, -0.0000292600000000 ] - [ 0.0000492600000000, 0.0000105500000000, -0.0003577100000000 ] - [ 0.0003467300000000, 0.0006913400000000, 0.0007456000000000 ] - [ -0.0001479900000000, 0.0000864000000000, 0.0005973800000000 ] - [ -0.0002215400000000, 0.0002643900000000, 0.0001615800000000 ] - [ 0.0015918100000000, -0.0000466900000000, -0.0002207500000000 ] - [ 0.0032813000000000, 0.0049629000000000, -0.0028556800000000 ] - [ -0.0001403300000000, -0.0005822200000000, 0.0000119000000000 ] - [ -0.0009233200000000, 0.0004584600000000, 0.0005087600000000 ] - [ -0.0003610300000000, -0.0002573100000000, -0.0001226700000000 ] - [ 0.0000080000000000, 0.0006268200000000, 0.0002516600000000 ] - [ -0.0000880900000000, -0.0000502800000000, -0.0019906900000000 ] - [ 0.0004527800000000, -0.0000778700000000, -0.0004430300000000 ] - [ -0.0034706500000000, -0.0042148000000000, -0.0019487400000000 ] - [ -0.0000197900000000, -0.0002458500000000, 0.0006962700000000 ] - [ 0.0004033800000000, 0.0002226700000000, -0.0004316200000000 ] - [ 0.0005718000000000, -0.0001358700000000, 0.0002023000000000 ] - [ 0.0004942400000000, 0.0000593100000000, -0.0004644700000000 ] - [ -0.0000725300000000, -0.0001208800000000, -0.0001836800000000 ] - [ 0.0002281900000000, -0.0000339200000000, 0.0004158800000000 ] - [ -0.0004112500000000, 0.0001215000000000, -0.0003398500000000 ] - [ 0.0002182300000000, 0.0003366500000000, 0.0007423700000000 ] - [ -0.0001876900000000, -0.0001713600000000, -0.0001111100000000 ] - [ -0.0001324500000000, 0.0003873100000000, -0.0000196800000000 ] - [ -0.0001506400000000, -0.0000676400000000, 0.0001425300000000 ] - [ -0.0005166800000000, 0.0000398100000000, -0.0002144800000000 ] - [ 0.0000543300000000, -0.0001937800000000, 0.0002568100000000 ] - [ -0.0001044900000000, 0.0001213300000000, -0.0002022200000000 ] - [ -0.0002086700000000, -0.0004962500000000, 0.0004753500000000 ] - [ -0.0001265000000000, -0.0001369700000000, -0.0001786700000000 ] - [ 0.0003873400000000, -0.0004332500000000, 0.0002030700000000 ] - [ -0.0001696300000000, -0.0004927300000000, -0.0006706800000000 ] - [ 0.0001318700000000, 0.0000379200000000, 0.0004360400000000 ] - [ -0.0002166100000000, 0.0000038600000000, 0.0002363500000000 ] - [ 0.0008048300000000, 0.0002504700000000, -0.0019053300000000 ] - [ 0.0002005000000000, 0.0003959100000000, 0.0003686900000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002090600000000, 0.0003245100000000, 0.0001479900000000 ] - [ 0.0009704200000000, 0.0001124100000000, -0.0015756900000000 ] - [ -0.0001773100000000, 0.0000529600000000, 0.0003009900000000 ] - [ -0.0005467200000000, 0.0012515600000000, 0.0002245600000000 ] - [ 0.0005828700000000, 0.0005526100000000, -0.0012925300000000 ] - [ -0.0002285800000000, -0.0003403300000000, 0.0000436400000000 ] - [ 0.0000755500000000, -0.0021025100000000, 0.0004284800000000 ] - [ 0.0003358000000000, -0.0009686400000000, -0.0015364300000000 ] - [ -0.0003385600000000, -0.0005371100000000, 0.0001362500000000 ] - [ 0.0022132100000000, -0.0005209600000000, 0.0016153700000000 ] - [ 0.0042739700000000, -0.0001390000000000, 0.0000017100000000 ] - [ -0.0002828500000000, 0.0020441000000000, 0.0000921500000000 ] - [ 0.0005584900000000, 0.0003899500000000, -0.0000303100000000 ] - [ 0.0004610500000000, 0.0000399200000000, -0.0004595400000000 ] - [ -0.0044601300000000, -0.0000041300000000, 0.0000205800000000 ] - [ -0.0008843700000000, 0.0014039900000000, -0.0002067900000000 ] - [ 0.0001678100000000, 0.0003900300000000, 0.0000632700000000 ] - [ 0.0000300000000000, -0.0001596400000000, -0.0005448200000000 ] - [ -0.0003243500000000, -0.0013223800000000, -0.0002685900000000 ] - [ -0.0006542300000000, -0.0000079900000000, -0.0000306900000000 ] - [ 0.0013787700000000, 0.0002241200000000, -0.0011065400000000 ] - [ -0.0003024300000000, 0.0006134700000000, -0.0005838000000000 ] - [ 0.0002330500000000, -0.0001814200000000, -0.0003224800000000 ] - [ 0.0002230100000000, -0.0003197900000000, -0.0003229200000000 ] - [ 0.0002377400000000, -0.0001327700000000, -0.0001429500000000 ] - [ -0.0004627100000000, -0.0001998900000000, 0.0002337400000000 ] - [ -0.0002996300000000, -0.0000116300000000, 0.0007751800000000 ] - [ -0.0001337200000000, 0.0006143700000000, -0.0000329000000000 ] - [ 0.0001959500000000, -0.0001808100000000, 0.0000934900000000 ] - [ 0.0005778500000000, 0.0000163100000000, 0.0005566900000000 ] - [ -0.0002854400000000, 0.0001888600000000, 0.0005041500000000 ] - [ 0.0000721500000000, -0.0007655300000000, 0.0002392900000000 ] - [ 0.0000304500000000, -0.0003551000000000, -0.0004631800000000 ] - [ -0.0004289500000000, 0.0000325200000000, 0.0000758100000000 ] - [ -0.0001119300000000, 0.0003247300000000, 0.0001596800000000 ] - [ 0.0004579000000000, 0.0001941800000000, -0.0004509000000000 ] - [ 0.0000175300000000, -0.0017913600000000, 0.0000805400000000 ] - [ -0.0005100300000000, 0.0002453500000000, 0.0001200900000000 ] - [ -0.0001604400000000, 0.0004804200000000, 0.0003442400000000 ] - [ 0.0008126300000000, -0.0005746000000000, 0.0000734000000000 ] - [ -0.0005202500000000, -0.0008577400000000, -0.0001228400000000 ] - [ -0.0000653000000000, 0.0000394400000000, -0.0004425400000000 ] - [ -0.0002493300000000, 0.0004892400000000, 0.0002864500000000 ] - [ 0.0004355200000000, -0.0001141000000000, -0.0004771800000000 ] - [ 0.0008221100000000, 0.0009390000000000, 0.0003951900000000 ] - [ -0.0000192100000000, 0.0004992900000000, 0.0005379600000000 ] - [ -0.0005633600000000, 0.0004865900000000, 0.0003301100000000 ] - [ -0.0000668500000000, 0.0001101900000000, -0.0001133900000000 ] - [ -0.0002580600000000, 0.0001088100000000, 0.0008032300000000 ] - [ -0.0008903300000000, -0.0008319800000000, 0.0002211200000000 ] - [ 0.0004993300000000, -0.0000027500000000, 0.0003695900000000 ] - [ -0.0004499900000000, -0.0003770700000000, -0.0000335600000000 ] - [ 0.0000283400000000, 0.0002685900000000, 0.0003095500000000 ] - [ -0.0000964600000000, -0.0003101300000000, 0.0006843700000000 ] - [ 0.0000031900000000, 0.0007152300000000, -0.0003132100000000 ] - [ -0.0008924800000000, -0.0002927800000000, 0.0000401900000000 ] - [ -0.0000976700000000, -0.0005338100000000, 0.0004960800000000 ] - [ 0.0002988200000000, 0.0001472700000000, -0.0000151200000000 ] - [ 0.0006380900000000, 0.0000269700000000, 0.0002215600000000 ] - [ -0.0001946600000000, 0.0004551500000000, -0.0009227800000000 ] - [ 0.0001009300000000, -0.0003685100000000, -0.0003280400000000 ] - [ -0.0002859200000000, 0.0007400400000000, 0.0002783900000000 ] - [ -0.0000340100000000, 0.0003027700000000, 0.0002120800000000 ] - [ 0.0009323100000000, 0.0002198200000000, 0.0000534400000000 ] - [ -0.0001510800000000, -0.0001566000000000, -0.0000000900000000 ] - [ -0.0002696800000000, 0.0002738200000000, -0.0000784900000000 ] - [ -0.0001002900000000, -0.0001552800000000, 0.0001157500000000 ] - [ -0.0007305000000000, -0.0009663100000000, 0.0004777200000000 ] - [ -0.0000367000000000, -0.0002559800000000, 0.0002851700000000 ] - [ -0.0003493100000000, 0.0001217000000000, 0.0000776000000000 ] - [ -0.0006327400000000, -0.0004876600000000, -0.0001857500000000 ] - [ -0.0002281200000000, -0.0002832900000000, -0.0001522600000000 ] - [ 0.0003349500000000, -0.0001976600000000, 0.0002428000000000 ] - [ -0.0001741000000000, 0.0002348200000000, -0.0002561700000000 ] - [ 0.0001462200000000, 0.0002621300000000, -0.0000517500000000 ] - [ -0.0001037600000000, 0.0000219100000000, -0.0000663900000000 ] - [ -0.0000569400000000, -0.0002582800000000, -0.0002138600000000 ] - [ -0.0002455700000000, 0.0011064300000000, 0.0003748600000000 ]- atom: 15 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002918900000000, -0.0000415100000000, 0.0001826200000000 ] - [ -0.0010451500000000, -0.0003965000000000, 0.0007623900000000 ] - [ -0.0003213000000000, 0.0002382600000000, 0.0000278500000000 ] - [ 0.0003574500000000, -0.0010332900000000, -0.0010338900000000 ] - [ -0.0007871200000000, -0.0007602300000000, 0.0004773100000000 ] - [ 0.0002180600000000, -0.0002345800000000, 0.0002831200000000 ] - [ -0.0000733800000000, 0.0026864300000000, -0.0000816800000000 ] - [ -0.0004293100000000, 0.0012461600000000, 0.0007206300000000 ] - [ 0.0006444000000000, 0.0005941600000000, -0.0009435300000000 ] - [ -0.0019083600000000, 0.0004545100000000, -0.0024123800000000 ] - [ -0.0037128800000000, -0.0001457500000000, 0.0003476100000000 ] - [ -0.0001971500000000, -0.0023524900000000, 0.0002565900000000 ] - [ -0.0005557800000000, -0.0003856400000000, -0.0000303900000000 ] - [ -0.0005058500000000, -0.0003550300000000, -0.0005995100000000 ] - [ 0.0043954900000000, -0.0000036100000000, 0.0000209400000000 ] - [ 0.0008265700000000, -0.0010843600000000, -0.0008512900000000 ] - [ -0.0001656600000000, -0.0003864300000000, 0.0000632600000000 ] - [ 0.0002681700000000, 0.0002744700000000, -0.0005133500000000 ] - [ 0.0006143000000000, 0.0011992800000000, -0.0007877600000000 ] - [ 0.0006501300000000, 0.0000087600000000, -0.0000307100000000 ] - [ -0.0016351000000000, -0.0004280900000000, 0.0000571600000000 ] - [ 0.0000513100000000, -0.0004106100000000, -0.0004753400000000 ] - [ -0.0002334200000000, 0.0001772600000000, -0.0003224400000000 ] - [ -0.0002233700000000, 0.0003145100000000, -0.0003229600000000 ] - [ -0.0005963500000000, 0.0005256500000000, -0.0002560000000000 ] - [ -0.0001075500000000, -0.0004727800000000, 0.0002034600000000 ] - [ 0.0001020500000000, 0.0004354400000000, 0.0004480500000000 ] - [ 0.0001434300000000, 0.0002358200000000, -0.0001537100000000 ] - [ 0.0006713400000000, 0.0000218500000000, 0.0003432200000000 ] - [ -0.0001110000000000, -0.0000539700000000, 0.0006681100000000 ] - [ 0.0000191700000000, -0.0005670600000000, 0.0007201600000000 ] - [ -0.0003742200000000, -0.0000714500000000, 0.0002017200000000 ] - [ 0.0004143200000000, 0.0002397200000000, 0.0001017900000000 ] - [ 0.0002631200000000, 0.0002074100000000, 0.0000050200000000 ] - [ -0.0002582700000000, 0.0007757400000000, -0.0000296100000000 ] - [ 0.0002634700000000, 0.0002427600000000, 0.0002610900000000 ] - [ 0.0000200200000000, 0.0009173900000000, -0.0002801300000000 ] - [ 0.0004146200000000, -0.0005083300000000, -0.0000024900000000 ] - [ -0.0008253000000000, -0.0000782700000000, 0.0000505600000000 ] - [ -0.0015872200000000, 0.0009738700000000, -0.0002774600000000 ] - [ 0.0006676400000000, -0.0001905700000000, 0.0005208500000000 ] - [ -0.0000598900000000, -0.0004805300000000, 0.0000824800000000 ] - [ -0.0005139400000000, 0.0003975200000000, -0.0001563400000000 ] - [ 0.0000853700000000, 0.0000033000000000, 0.0000819500000000 ] - [ -0.0005714700000000, -0.0006703400000000, 0.0000009100000000 ] - [ -0.0002468600000000, -0.0001142800000000, 0.0006863300000000 ] - [ 0.0002632900000000, 0.0003473100000000, 0.0001100100000000 ] - [ -0.0000977400000000, 0.0003915300000000, -0.0002788700000000 ] - [ 0.0007169500000000, -0.0000684700000000, 0.0004228200000000 ] - [ 0.0005070300000000, -0.0002693300000000, -0.0000878300000000 ] - [ -0.0010642600000000, 0.0006756900000000, 0.0000721000000000 ] - [ -0.0002926200000000, -0.0000378200000000, -0.0001526400000000 ] - [ 0.0001221600000000, 0.0007816900000000, 0.0000871000000000 ] - [ 0.0004037300000000, 0.0003062600000000, -0.0006154000000000 ] - [ 0.0011360700000000, -0.0004883700000000, 0.0004387300000000 ] - [ -0.0000961200000000, -0.0001032700000000, 0.0003536200000000 ] - [ -0.0001015200000000, 0.0001126100000000, 0.0007284700000000 ] - [ 0.0001492500000000, -0.0000355100000000, -0.0003415100000000 ] - [ 0.0005059500000000, -0.0002549400000000, -0.0000899300000000 ] - [ 0.0007032700000000, -0.0003461500000000, 0.0005331400000000 ] - [ -0.0002605600000000, 0.0001036000000000, 0.0003938200000000 ] - [ 0.0003871100000000, -0.0010927900000000, 0.0001256600000000 ] - [ 0.0001150700000000, 0.0000710400000000, 0.0001949900000000 ] - [ -0.0000587100000000, -0.0000618700000000, 0.0003882200000000 ] - [ -0.0001997900000000, -0.0002338100000000, -0.0003936800000000 ] - [ -0.0000499800000000, 0.0000565800000000, -0.0002769700000000 ] - [ -0.0002647800000000, 0.0000361200000000, 0.0002940600000000 ] - [ 0.0005655800000000, 0.0004618800000000, -0.0008652700000000 ] - [ 0.0003219300000000, -0.0000046500000000, 0.0001243500000000 ] - [ 0.0002215200000000, 0.0003231900000000, -0.0004361500000000 ] - [ -0.0001371800000000, -0.0003903900000000, 0.0003148500000000 ] - [ -0.0000916900000000, -0.0000464900000000, -0.0002036500000000 ] - [ 0.0004998900000000, -0.0004548900000000, 0.0001514200000000 ] - [ 0.0000207200000000, 0.0000329300000000, 0.0003218100000000 ] - [ 0.0001504700000000, -0.0002285000000000, 0.0001409800000000 ] - [ -0.0002710900000000, 0.0000904600000000, 0.0004806800000000 ] - [ 0.0007819000000000, -0.0001747300000000, 0.0000265300000000 ] - [ 0.0010777400000000, -0.0004435100000000, 0.0000243400000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000645000000000, 0.0005487800000000, 0.0005313400000000 ] - [ -0.0005753100000000, -0.0001790300000000, -0.0003627200000000 ] - [ -0.0005075000000000, -0.0002185300000000, 0.0005313400000000 ] - [ 0.0001326100000000, 0.0005877500000000, -0.0003627200000000 ] - [ -0.0009920900000000, -0.0018516500000000, 0.0012961000000000 ] - [ 0.0004430000000000, -0.0003302400000000, 0.0005313400000000 ] - [ -0.0006603100000000, 0.0017025600000000, -0.0027832900000000 ] - [ -0.0011075300000000, 0.0017850000000000, 0.0012961000000000 ] - [ 0.0004427000000000, -0.0004087200000000, -0.0003627200000000 ] - [ 0.0020996200000000, 0.0000666500000000, 0.0012961000000000 ] - [ 0.0018046200000000, -0.0002794300000000, -0.0027832900000000 ] - [ -0.0011443000000000, -0.0014231300000000, -0.0027832900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000528500000000 ] - [ 0.0000664300000000, -0.0002214400000000, -0.0004606800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067115300000000 ] - [ 0.0004451800000000, 0.0012467600000000, -0.0005884900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001508900000000 ] - [ 0.0001585600000000, 0.0001682600000000, -0.0004606800000000 ] - [ 0.0008571300000000, -0.0010089100000000, -0.0005884900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009235500000000 ] - [ -0.0013023100000000, -0.0002378400000000, -0.0005884900000000 ] - [ -0.0002249900000000, 0.0000531900000000, -0.0004606800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001078800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003842800000000 ] - [ -0.0002977100000000, 0.0002094300000000, -0.0003617800000000 ] - [ 0.0000630200000000, -0.0004828500000000, 0.0003571300000000 ] - [ 0.0001360900000000, 0.0002166500000000, 0.0002993400000000 ] - [ 0.0003712500000000, 0.0005033100000000, -0.0001647200000000 ] - [ 0.0003866500000000, 0.0002960000000000, 0.0003571300000000 ] - [ 0.0001195800000000, -0.0002261800000000, 0.0002993400000000 ] - [ -0.0002556700000000, 0.0000095300000000, 0.0002993400000000 ] - [ -0.0001914000000000, -0.0016658800000000, 0.0006131400000000 ] - [ 0.0002713600000000, -0.0001799400000000, -0.0000146600000000 ] - [ 0.0001542700000000, 0.0002355500000000, 0.0015979000000000 ] - [ -0.0000304900000000, 0.0008127400000000, 0.0002202500000000 ] - [ -0.0002801000000000, -0.0008614000000000, -0.0000533500000000 ] - [ -0.0006059400000000, 0.0006732700000000, -0.0000533500000000 ] - [ -0.0002811200000000, 0.0000158300000000, 0.0015979000000000 ] - [ -0.0007165100000000, 0.0003918900000000, 0.0005895300000000 ] - [ 0.0008860400000000, 0.0001881200000000, -0.0000533500000000 ] - [ 0.0000188600000000, -0.0008164600000000, 0.0005895300000000 ] - [ -0.0001534000000000, -0.0000322800000000, -0.0002367700000000 ] - [ 0.0001549800000000, 0.0016802400000000, 0.0004437700000000 ] - [ 0.0000780700000000, -0.0002545400000000, -0.0000382100000000 ] - [ 0.0007119600000000, 0.0003032800000000, 0.0009923700000000 ] - [ -0.0001699800000000, 0.0002945900000000, 0.0007527700000000 ] - [ -0.0004496700000000, 0.0001868500000000, 0.0003571300000000 ] - [ 0.0001814100000000, 0.0001948800000000, -0.0000382100000000 ] - [ 0.0003401100000000, -0.0000000900000000, 0.0007527700000000 ] - [ -0.0015326300000000, -0.0007059000000000, 0.0004437700000000 ] - [ -0.0013470000000000, 0.0009987000000000, 0.0006131400000000 ] - [ -0.0006215100000000, 0.0000698600000000, -0.0001647200000000 ] - [ 0.0002177400000000, 0.0002940500000000, -0.0002116900000000 ] - [ 0.0002123400000000, 0.0000742900000000, -0.0002608300000000 ] - [ 0.0013776400000000, -0.0009743400000000, 0.0004437700000000 ] - [ -0.0003635300000000, 0.0000415400000000, -0.0002116900000000 ] - [ -0.0001701300000000, -0.0002945000000000, 0.0007527700000000 ] - [ 0.0001046500000000, -0.0001167100000000, -0.0002367700000000 ] - [ 0.0007191000000000, -0.0003799600000000, 0.0002202500000000 ] - [ 0.0003302300000000, 0.0001531000000000, -0.0003617800000000 ] - [ -0.0000418400000000, -0.0002210300000000, -0.0002608300000000 ] - [ -0.0000933300000000, -0.0007682100000000, 0.0009923700000000 ] - [ 0.0000683500000000, 0.0001477600000000, -0.0000957400000000 ] - [ 0.0015383900000000, 0.0006671800000000, 0.0006131400000000 ] - [ -0.0002594800000000, 0.0000596600000000, -0.0000382100000000 ] - [ 0.0000487500000000, 0.0001489900000000, -0.0002367700000000 ] - [ -0.0001621400000000, -0.0000146900000000, -0.0000957400000000 ] - [ -0.0000325200000000, -0.0003625400000000, -0.0003617800000000 ] - [ 0.0000937900000000, -0.0001330700000000, -0.0000957400000000 ] - [ 0.0000201600000000, 0.0003249700000000, -0.0000146600000000 ] - [ -0.0006886100000000, -0.0004327800000000, 0.0002202500000000 ] - [ -0.0002915100000000, -0.0001450300000000, -0.0000146600000000 ] - [ 0.0001457900000000, -0.0003356000000000, -0.0002116900000000 ] - [ -0.0001705000000000, 0.0001467500000000, -0.0002608300000000 ] - [ 0.0001268600000000, -0.0002513700000000, 0.0015979000000000 ] - [ -0.0006186300000000, 0.0004649300000000, 0.0009923700000000 ] - [ 0.0002502600000000, -0.0005731700000000, -0.0001647200000000 ] - [ 0.0006976400000000, 0.0004245700000000, 0.0005895300000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004323400000000, -0.0002685500000000, -0.0002002700000000 ] - [ 0.0004886700000000, -0.0001056100000000, -0.0004377300000000 ] - [ 0.0000164000000000, 0.0005086900000000, -0.0002002700000000 ] - [ -0.0003358000000000, -0.0003703900000000, -0.0004377300000000 ] - [ 0.0007843900000000, 0.0016274800000000, -0.0020982100000000 ] - [ -0.0004487400000000, -0.0002401400000000, -0.0002002700000000 ] - [ 0.0006559600000000, -0.0011260900000000, 0.0030910400000000 ] - [ 0.0010172400000000, -0.0014930400000000, -0.0020982100000000 ] - [ -0.0001528700000000, 0.0004760000000000, -0.0004377300000000 ] - [ -0.0018016400000000, -0.0001344400000000, -0.0020982100000000 ] - [ -0.0013032000000000, -0.0000050300000000, 0.0030910400000000 ] - [ 0.0006472400000000, 0.0011311200000000, 0.0030910400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001300000000 ] - [ -0.0001117100000000, -0.0000997200000000, -0.0005991300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067395700000000 ] - [ -0.0004869200000000, -0.0009199200000000, -0.0004733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000336600000000 ] - [ 0.0001422100000000, -0.0000468900000000, -0.0005991300000000 ] - [ -0.0005532200000000, 0.0008816400000000, -0.0004733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009716300000000 ] - [ 0.0010401400000000, 0.0000382800000000, -0.0004733500000000 ] - [ -0.0000305000000000, 0.0001466000000000, -0.0005991300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005374600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002576800000000 ] - [ -0.0000553700000000, 0.0001810100000000, -0.0000333100000000 ] - [ -0.0006318900000000, -0.0001985600000000, 0.0000851300000000 ] - [ -0.0003310900000000, 0.0001951600000000, 0.0009299400000000 ] - [ -0.0003524400000000, 0.0003410900000000, -0.0000232600000000 ] - [ 0.0004879100000000, -0.0004479500000000, 0.0000851300000000 ] - [ 0.0003345600000000, 0.0001891600000000, 0.0009299400000000 ] - [ -0.0000034600000000, -0.0003843100000000, 0.0009299400000000 ] - [ -0.0001104600000000, 0.0008443600000000, -0.0001801400000000 ] - [ 0.0001723100000000, 0.0000627900000000, -0.0003450900000000 ] - [ -0.0003515000000000, -0.0000448800000000, -0.0014585900000000 ] - [ -0.0003437100000000, 0.0002936400000000, -0.0000892300000000 ] - [ 0.0009941500000000, 0.0013163100000000, -0.0001291700000000 ] - [ 0.0006428800000000, -0.0015191200000000, -0.0001291700000000 ] - [ 0.0002146200000000, -0.0002819600000000, -0.0014585900000000 ] - [ -0.0002711700000000, 0.0000097700000000, -0.0002024500000000 ] - [ -0.0016370400000000, 0.0002028000000000, -0.0001291700000000 ] - [ 0.0001271200000000, -0.0002397200000000, -0.0002024500000000 ] - [ 0.0000322500000000, -0.0004084900000000, -0.0001222000000000 ] - [ -0.0009326800000000, -0.0008097900000000, -0.0003270000000000 ] - [ 0.0004400200000000, 0.0001441200000000, -0.0003549400000000 ] - [ -0.0004317700000000, -0.0000314100000000, -0.0005839700000000 ] - [ -0.0000909000000000, 0.0000850200000000, 0.0004766400000000 ] - [ 0.0001439800000000, 0.0006465100000000, 0.0000851300000000 ] - [ -0.0003448200000000, 0.0003090100000000, -0.0003549400000000 ] - [ 0.0001190800000000, 0.0000362100000000, 0.0004766400000000 ] - [ 0.0011676400000000, -0.0004028300000000, -0.0003270000000000 ] - [ 0.0007864600000000, -0.0003265200000000, -0.0001801400000000 ] - [ -0.0001191700000000, -0.0004757700000000, -0.0000232600000000 ] - [ -0.0000710100000000, 0.0007667400000000, 0.0006055700000000 ] - [ 0.0000928000000000, -0.0000857700000000, 0.0003202600000000 ] - [ -0.0002349600000000, 0.0012126200000000, -0.0003270000000000 ] - [ -0.0006285100000000, -0.0004448700000000, 0.0006055700000000 ] - [ -0.0000281800000000, -0.0001212300000000, 0.0004766400000000 ] - [ 0.0003376400000000, 0.0002321700000000, -0.0001222000000000 ] - [ 0.0004261500000000, 0.0001508400000000, -0.0000892300000000 ] - [ 0.0001844400000000, -0.0000425500000000, -0.0000333100000000 ] - [ -0.0001206800000000, -0.0000374800000000, 0.0003202600000000 ] - [ 0.0001886800000000, 0.0003896300000000, -0.0005839700000000 ] - [ 0.0000162600000000, 0.0002297900000000, 0.0005031200000000 ] - [ -0.0006760000000000, -0.0005178400000000, -0.0001801400000000 ] - [ -0.0000952000000000, -0.0004531200000000, -0.0003549400000000 ] - [ -0.0003698900000000, 0.0001763200000000, -0.0001222000000000 ] - [ -0.0002071400000000, -0.0001008100000000, 0.0005031200000000 ] - [ -0.0001290700000000, -0.0001384600000000, -0.0000333100000000 ] - [ 0.0001908800000000, -0.0001289800000000, 0.0005031200000000 ] - [ -0.0001405300000000, 0.0001178300000000, -0.0003450900000000 ] - [ -0.0000824500000000, -0.0004444800000000, -0.0000892300000000 ] - [ -0.0000317800000000, -0.0001806200000000, -0.0003450900000000 ] - [ 0.0006995200000000, -0.0003218700000000, 0.0006055700000000 ] - [ 0.0000278800000000, 0.0001232500000000, 0.0003202600000000 ] - [ 0.0001368800000000, 0.0003268500000000, -0.0014585900000000 ] - [ 0.0002430900000000, -0.0003582200000000, -0.0005839700000000 ] - [ 0.0004716100000000, 0.0001346800000000, -0.0000232600000000 ] - [ 0.0001440400000000, 0.0002299500000000, -0.0002024500000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005570700000000, 0.0020332200000000, 0.0003793800000000 ] - [ -0.0001914000000000, -0.0002879900000000, -0.0002658800000000 ] - [ 0.0017370200000000, 0.0006426300000000, 0.0000712500000000 ] - [ -0.0002247200000000, -0.0000247900000000, -0.0002577300000000 ] - [ 0.0023279200000000, -0.0008198200000000, -0.0011627000000000 ] - [ -0.0000783200000000, -0.0005258600000000, 0.0000558800000000 ] - [ -0.0000219600000000, 0.0004153800000000, 0.0000630600000000 ] - [ -0.0004901400000000, 0.0007933300000000, -0.0000561900000000 ] - [ -0.0000015200000000, -0.0000888200000000, -0.0006970700000000 ] - [ -0.0000596800000000, -0.0025400900000000, -0.0000123600000000 ] - [ 0.0000145100000000, -0.0002921500000000, 0.0004845600000000 ] - [ -0.0001331600000000, -0.0003502100000000, -0.0000533800000000 ] - [ 0.0000913600000000, -0.0001942400000000, -0.0000305500000000 ] - [ -0.0002331700000000, -0.0002489700000000, -0.0005983700000000 ] - [ 0.0002325300000000, 0.0001797300000000, 0.0000628200000000 ] - [ -0.0000106600000000, 0.0000426900000000, -0.0004765500000000 ] - [ 0.0002209800000000, -0.0003163500000000, 0.0000624000000000 ] - [ 0.0010891000000000, -0.0003198100000000, -0.0007359200000000 ] - [ 0.0012836800000000, 0.0004510300000000, 0.0000257100000000 ] - [ 0.0004258300000000, 0.0002542000000000, -0.0000302900000000 ] - [ -0.0000932900000000, 0.0010653500000000, -0.0011356400000000 ] - [ -0.0000091900000000, -0.0011293300000000, -0.0002544000000000 ] - [ -0.0222300700000000, -0.0000687300000000, -0.0002549600000000 ] - [ -0.0001906800000000, 0.0000481700000000, -0.0003220000000000 ] - [ -0.0004509000000000, 0.0002838900000000, -0.0004569800000000 ] - [ -0.0003678400000000, -0.0003587700000000, 0.0003063700000000 ] - [ 0.0029101500000000, 0.0037283000000000, -0.0042699500000000 ] - [ 0.0025658600000000, 0.0019631500000000, 0.0010426700000000 ] - [ 0.0004326900000000, -0.0001310800000000, 0.0002209700000000 ] - [ 0.0001297600000000, -0.0010047600000000, -0.0001341900000000 ] - [ 0.0049731400000000, -0.0014614600000000, 0.0060165400000000 ] - [ -0.0005745700000000, 0.0001076000000000, -0.0001309400000000 ] - [ 0.0002682900000000, -0.0000458700000000, -0.0002086600000000 ] - [ -0.0006559400000000, -0.0001608700000000, 0.0006315500000000 ] - [ -0.0007324200000000, 0.0008885200000000, 0.0007825600000000 ] - [ 0.0003937700000000, 0.0000803600000000, -0.0000989600000000 ] - [ 0.0002317400000000, -0.0004231700000000, -0.0002286000000000 ] - [ -0.0004555100000000, 0.0001263700000000, -0.0005965200000000 ] - [ -0.0005303400000000, 0.0002381100000000, 0.0002200300000000 ] - [ -0.0003615100000000, 0.0003105700000000, 0.0000471800000000 ] - [ -0.0000364300000000, -0.0005807800000000, 0.0001525000000000 ] - [ 0.0011124000000000, -0.0012137500000000, -0.0015056600000000 ] - [ -0.0002984600000000, 0.0003574600000000, 0.0003339200000000 ] - [ 0.0002895100000000, 0.0003093700000000, 0.0000424400000000 ] - [ 0.0002063200000000, 0.0000983300000000, 0.0001042900000000 ] - [ -0.0002868200000000, 0.0001478900000000, 0.0004637000000000 ] - [ -0.0002200100000000, 0.0003079100000000, 0.0001343500000000 ] - [ -0.0000060900000000, -0.0001839700000000, -0.0001570800000000 ] - [ 0.0002371900000000, 0.0000161000000000, 0.0005460900000000 ] - [ -0.0003872700000000, -0.0007159200000000, -0.0002152000000000 ] - [ -0.0001119800000000, 0.0003569200000000, 0.0000359100000000 ] - [ 0.0020829900000000, -0.0015887100000000, -0.0014042600000000 ] - [ 0.0026771200000000, -0.0016732300000000, 0.0055694500000000 ] - [ 0.0001510100000000, 0.0002952600000000, 0.0000618800000000 ] - [ 0.0004429800000000, 0.0002424100000000, 0.0000807100000000 ] - [ -0.0011741200000000, -0.0003500500000000, 0.0002899600000000 ] - [ -0.0002062200000000, -0.0000953700000000, 0.0008260700000000 ] - [ 0.0002764600000000, -0.0000842200000000, -0.0000895200000000 ] - [ 0.0003323500000000, -0.0005142900000000, -0.0004959600000000 ] - [ 0.0001745500000000, -0.0001131600000000, 0.0000310300000000 ] - [ -0.0006600600000000, 0.0001139300000000, -0.0004445800000000 ] - [ -0.0000198800000000, -0.0001177800000000, 0.0001365400000000 ] - [ -0.0000636600000000, 0.0000613200000000, 0.0001061100000000 ] - [ 0.0007403500000000, 0.0008673500000000, 0.0007493600000000 ] - [ -0.0008163700000000, -0.0002767900000000, -0.0004810900000000 ] - [ 0.0012215100000000, 0.0005799200000000, 0.0010606100000000 ] - [ -0.0004704100000000, -0.0001076500000000, 0.0002755800000000 ] - [ -0.0000386900000000, -0.0001283200000000, -0.0001662700000000 ] - [ 0.0000159700000000, -0.0000620000000000, 0.0002329300000000 ] - [ 0.0000481000000000, 0.0002837700000000, -0.0000765700000000 ] - [ -0.0001413100000000, -0.0002095400000000, -0.0000890700000000 ] - [ -0.0000366300000000, -0.0001857200000000, -0.0002516300000000 ] - [ 0.0030188400000000, 0.0012269800000000, -0.0050681600000000 ] - [ -0.0003226600000000, -0.0000916100000000, 0.0004791600000000 ] - [ 0.0001548700000000, -0.0001817500000000, 0.0000653800000000 ] - [ -0.0002682900000000, -0.0000272100000000, 0.0003709300000000 ] - [ 0.0003332800000000, -0.0000064400000000, 0.0000746900000000 ] - [ 0.0002611400000000, 0.0003839000000000, 0.0002173400000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000588200000000, -0.0017686500000000, -0.0000474000000000 ] - [ 0.0001128000000000, 0.0000027900000000, -0.0005447300000000 ] - [ -0.0022121700000000, -0.0003536400000000, 0.0002704800000000 ] - [ 0.0000258000000000, 0.0002445500000000, -0.0005575900000000 ] - [ -0.0025159800000000, 0.0006189500000000, 0.0003363100000000 ] - [ 0.0000686800000000, -0.0000389600000000, 0.0002827900000000 ] - [ 0.0000140900000000, 0.0001610700000000, 0.0002670800000000 ] - [ 0.0003967900000000, -0.0005218400000000, -0.0007659700000000 ] - [ 0.0002954000000000, 0.0001460100000000, -0.0001169600000000 ] - [ 0.0003475200000000, 0.0024838400000000, -0.0008013100000000 ] - [ 0.0004886200000000, 0.0000075400000000, -0.0001544600000000 ] - [ -0.0003574600000000, 0.0000502900000000, 0.0003815100000000 ] - [ -0.0000913100000000, 0.0001934500000000, -0.0000309600000000 ] - [ 0.0001809900000000, -0.0000710200000000, -0.0004620300000000 ] - [ -0.0002316600000000, -0.0001788900000000, 0.0000629700000000 ] - [ -0.0000407100000000, 0.0002770200000000, -0.0005801800000000 ] - [ -0.0002212900000000, 0.0003179600000000, 0.0000626200000000 ] - [ -0.0007917700000000, 0.0004379000000000, -0.0003228100000000 ] - [ -0.0009845200000000, -0.0005682200000000, -0.0010837500000000 ] - [ -0.0004253600000000, -0.0002547900000000, -0.0000304200000000 ] - [ -0.0001560900000000, -0.0012653500000000, 0.0000772000000000 ] - [ -0.0002394000000000, 0.0013256800000000, -0.0008038800000000 ] - [ 0.0221506000000000, -0.0000698800000000, -0.0002537300000000 ] - [ 0.0001893900000000, -0.0000509400000000, -0.0003222400000000 ] - [ 0.0000921400000000, 0.0001121800000000, 0.0000606500000000 ] - [ -0.0002015600000000, -0.0003145700000000, 0.0001351300000000 ] - [ -0.0028666500000000, -0.0031304200000000, 0.0052683000000000 ] - [ -0.0025858300000000, -0.0011434600000000, -0.0012397700000000 ] - [ 0.0004352700000000, -0.0000238600000000, 0.0002170400000000 ] - [ 0.0003138700000000, 0.0009891300000000, 0.0013851000000000 ] - [ -0.0054882500000000, 0.0012692400000000, -0.0050404900000000 ] - [ 0.0002772100000000, -0.0009359600000000, 0.0005667400000000 ] - [ 0.0001764100000000, -0.0000676600000000, -0.0001490200000000 ] - [ 0.0004974600000000, 0.0004278700000000, -0.0005670100000000 ] - [ 0.0003571800000000, 0.0002161500000000, -0.0006479500000000 ] - [ 0.0003357800000000, 0.0003547800000000, -0.0000889900000000 ] - [ -0.0002214800000000, -0.0004254400000000, 0.0000420200000000 ] - [ 0.0003090200000000, -0.0003969500000000, 0.0006630800000000 ] - [ -0.0004545700000000, 0.0001590400000000, 0.0001725000000000 ] - [ -0.0003790000000000, 0.0001030200000000, -0.0002306100000000 ] - [ 0.0001867400000000, -0.0004701800000000, 0.0002397800000000 ] - [ -0.0012665300000000, 0.0007911200000000, 0.0011516300000000 ] - [ -0.0004745300000000, 0.0005193800000000, -0.0002008400000000 ] - [ 0.0002341300000000, -0.0004183300000000, -0.0004390300000000 ] - [ 0.0000787100000000, 0.0001587000000000, 0.0003016100000000 ] - [ 0.0000212900000000, 0.0002356200000000, 0.0007604600000000 ] - [ -0.0000809700000000, 0.0005242600000000, 0.0003066600000000 ] - [ -0.0001638000000000, 0.0006863600000000, -0.0002387100000000 ] - [ 0.0002232000000000, 0.0000258500000000, 0.0006772100000000 ] - [ 0.0000121100000000, -0.0003906400000000, 0.0003453600000000 ] - [ -0.0004512000000000, 0.0003154600000000, 0.0003959100000000 ] - [ -0.0027823400000000, 0.0011531800000000, 0.0012103400000000 ] - [ -0.0023475600000000, 0.0026223500000000, -0.0049433400000000 ] - [ 0.0001576000000000, -0.0002974900000000, 0.0000029600000000 ] - [ 0.0006950600000000, -0.0000122500000000, 0.0000544100000000 ] - [ 0.0001799300000000, -0.0000506100000000, 0.0000862800000000 ] - [ 0.0000082900000000, -0.0003248300000000, 0.0003987100000000 ] - [ 0.0001705400000000, 0.0002009200000000, -0.0002697000000000 ] - [ 0.0008154200000000, 0.0002860000000000, 0.0006278300000000 ] - [ 0.0003419000000000, 0.0002228600000000, -0.0004254800000000 ] - [ 0.0004988600000000, -0.0003812200000000, 0.0005095900000000 ] - [ 0.0000994100000000, -0.0002575700000000, 0.0002723500000000 ] - [ 0.0001465000000000, 0.0003132500000000, 0.0003037300000000 ] - [ 0.0001281100000000, -0.0007065700000000, -0.0003099100000000 ] - [ 0.0004621500000000, -0.0001172900000000, 0.0000817900000000 ] - [ -0.0015119700000000, -0.0002420900000000, -0.0014155700000000 ] - [ 0.0001016100000000, -0.0000102800000000, 0.0001344200000000 ] - [ -0.0001241500000000, -0.0003721000000000, -0.0002282200000000 ] - [ 0.0002700400000000, -0.0001990600000000, 0.0001778200000000 ] - [ -0.0001752500000000, 0.0001593800000000, -0.0002823400000000 ] - [ -0.0006290400000000, -0.0006689000000000, 0.0002168200000000 ] - [ -0.0002838000000000, -0.0001445200000000, -0.0001053800000000 ] - [ -0.0022747800000000, -0.0019994000000000, 0.0056462000000000 ] - [ 0.0001746800000000, 0.0003629800000000, -0.0004162600000000 ] - [ 0.0001515500000000, 0.0001874800000000, 0.0000032900000000 ] - [ -0.0000991000000000, 0.0001459600000000, 0.0000390000000000 ] - [ 0.0003910400000000, -0.0004384700000000, -0.0002552600000000 ] - [ 0.0005750100000000, 0.0002727500000000, 0.0001766200000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003225300000000, -0.0019438000000000, -0.0004886200000000 ] - [ -0.0000504400000000, -0.0003420600000000, -0.0001975200000000 ] - [ 0.0015221100000000, 0.0012512200000000, -0.0004886200000000 ] - [ -0.0002710200000000, 0.0002147100000000, -0.0001975200000000 ] - [ -0.0015190000000000, 0.0011359200000000, -0.0003446100000000 ] - [ -0.0018446400000000, 0.0006925800000000, -0.0004886200000000 ] - [ 0.0001197500000000, 0.0001471000000000, 0.0004824800000000 ] - [ 0.0017432400000000, 0.0007475300000000, -0.0003446100000000 ] - [ 0.0003214600000000, 0.0001273500000000, -0.0001975200000000 ] - [ -0.0002242400000000, -0.0018834500000000, -0.0003446100000000 ] - [ 0.0000675100000000, -0.0001772500000000, 0.0004824800000000 ] - [ -0.0001872600000000, 0.0000301600000000, 0.0004824800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001202900000000 ] - [ 0.0005526200000000, 0.0002664400000000, -0.0003151900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002706700000000 ] - [ -0.0005459700000000, 0.0003503300000000, -0.0001399900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000075600000000 ] - [ -0.0005070600000000, 0.0003453700000000, -0.0003151900000000 ] - [ 0.0005763800000000, 0.0002976500000000, -0.0001399900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001547800000000 ] - [ -0.0000304200000000, -0.0006479900000000, -0.0001399900000000 ] - [ -0.0000455700000000, -0.0006118100000000, -0.0003151900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0202136100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001576900000000 ] - [ -0.0001854600000000, 0.0001052300000000, -0.0003617000000000 ] - [ -0.0000611300000000, -0.0003748500000000, 0.0001261500000000 ] - [ -0.0020662600000000, -0.0025514200000000, 0.0040952100000000 ] - [ -0.0009769100000000, 0.0000086700000000, -0.0012497700000000 ] - [ 0.0003551900000000, 0.0001344800000000, 0.0001261500000000 ] - [ -0.0011764600000000, 0.0030651500000000, 0.0040952100000000 ] - [ 0.0032427300000000, -0.0005137300000000, 0.0040952100000000 ] - [ 0.0001848000000000, -0.0009123300000000, 0.0006115700000000 ] - [ 0.0002327800000000, 0.0000374200000000, -0.0001996500000000 ] - [ 0.0000268700000000, 0.0001207900000000, -0.0003179300000000 ] - [ -0.0004448400000000, 0.0002247500000000, 0.0003770700000000 ] - [ 0.0002953500000000, 0.0004692100000000, -0.0000951200000000 ] - [ 0.0002586800000000, -0.0004903800000000, -0.0000951200000000 ] - [ -0.0001180400000000, -0.0000371300000000, -0.0003179300000000 ] - [ -0.0005094600000000, 0.0001070800000000, 0.0001078000000000 ] - [ -0.0005540200000000, 0.0000211700000000, -0.0000951200000000 ] - [ 0.0001619900000000, -0.0004947400000000, 0.0001078000000000 ] - [ 0.0004684700000000, -0.0008264700000000, -0.0013389600000000 ] - [ -0.0004187900000000, 0.0004707000000000, -0.0001524300000000 ] - [ 0.0005350300000000, 0.0000380100000000, -0.0000204000000000 ] - [ 0.0000734800000000, 0.0001208800000000, 0.0002156900000000 ] - [ -0.0001177700000000, 0.0002516600000000, 0.0006107700000000 ] - [ -0.0002940600000000, 0.0002403600000000, 0.0001261500000000 ] - [ -0.0003004300000000, 0.0004443400000000, -0.0000204000000000 ] - [ 0.0002768300000000, -0.0000238400000000, 0.0006107700000000 ] - [ -0.0001982500000000, -0.0005980300000000, -0.0001524300000000 ] - [ -0.0008825000000000, 0.0002961200000000, 0.0006115700000000 ] - [ 0.0004809500000000, -0.0008503600000000, -0.0012497700000000 ] - [ 0.0040975700000000, -0.0024606500000000, 0.0050778800000000 ] - [ 0.0002619300000000, -0.0000677300000000, -0.0001616000000000 ] - [ 0.0006170300000000, 0.0001273300000000, -0.0001524300000000 ] - [ 0.0000822000000000, 0.0047789300000000, 0.0050778800000000 ] - [ -0.0001590600000000, -0.0002278200000000, 0.0006107700000000 ] - [ 0.0004815100000000, 0.0008189400000000, -0.0013389600000000 ] - [ 0.0004170600000000, 0.0002728700000000, 0.0003770700000000 ] - [ 0.0001838600000000, 0.0001080000000000, -0.0003617000000000 ] - [ -0.0001896200000000, -0.0001929700000000, -0.0001616000000000 ] - [ 0.0000679500000000, -0.0001240700000000, 0.0002156900000000 ] - [ 0.0001196700000000, 0.0001981900000000, 0.0003931000000000 ] - [ 0.0006977000000000, 0.0006162100000000, 0.0006115700000000 ] - [ -0.0002346000000000, -0.0004823500000000, -0.0000204000000000 ] - [ -0.0009499800000000, 0.0000075300000000, -0.0013389600000000 ] - [ -0.0002314700000000, 0.0000045400000000, 0.0003931000000000 ] - [ 0.0000016000000000, -0.0002132300000000, -0.0003617000000000 ] - [ 0.0001118100000000, -0.0002027300000000, 0.0003931000000000 ] - [ -0.0001487900000000, 0.0001828900000000, -0.0001996500000000 ] - [ 0.0000277900000000, -0.0004976200000000, 0.0003770700000000 ] - [ -0.0000839900000000, -0.0002203000000000, -0.0001996500000000 ] - [ -0.0041797700000000, -0.0023182700000000, 0.0050778800000000 ] - [ -0.0000723100000000, 0.0002607000000000, -0.0001616000000000 ] - [ 0.0000911700000000, -0.0000836600000000, -0.0003179300000000 ] - [ -0.0001414300000000, 0.0000031900000000, 0.0002156900000000 ] - [ 0.0004959600000000, 0.0008416900000000, -0.0012497700000000 ] - [ 0.0003474700000000, 0.0003876600000000, 0.0001078000000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001808100000000, 0.0022169800000000, 0.0008177600000000 ] - [ -0.0000388500000000, 0.0000540100000000, -0.0006176800000000 ] - [ -0.0020103700000000, -0.0009519000000000, 0.0008177600000000 ] - [ 0.0000662000000000, 0.0000066400000000, -0.0006176800000000 ] - [ 0.0013113300000000, -0.0013536400000000, -0.0004709400000000 ] - [ 0.0018295600000000, -0.0012650800000000, 0.0008177600000000 ] - [ -0.0001246000000000, 0.0004356700000000, -0.0001568100000000 ] - [ -0.0018279500000000, -0.0004588200000000, -0.0004709400000000 ] - [ -0.0000273500000000, -0.0000606500000000, -0.0006176800000000 ] - [ 0.0005166300000000, 0.0018124600000000, -0.0004709400000000 ] - [ 0.0004396000000000, -0.0001099300000000, -0.0001568100000000 ] - [ -0.0003150000000000, -0.0003257400000000, -0.0001568100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001782700000000 ] - [ -0.0005976800000000, -0.0005875300000000, -0.0007454000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001527300000000 ] - [ 0.0004992500000000, -0.0000271400000000, -0.0009189000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001247200000000 ] - [ 0.0008076500000000, -0.0002238400000000, -0.0007454000000000 ] - [ -0.0002731300000000, -0.0004187900000000, -0.0009189000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000973700000000 ] - [ -0.0002261200000000, 0.0004459300000000, -0.0009189000000000 ] - [ -0.0002099700000000, 0.0008113700000000, -0.0007454000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0194691800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004545200000000 ] - [ -0.0001707600000000, 0.0002872700000000, -0.0000320200000000 ] - [ -0.0005103800000000, -0.0003031200000000, 0.0003164700000000 ] - [ 0.0019914900000000, 0.0030469500000000, -0.0029326900000000 ] - [ 0.0009895900000000, 0.0008349900000000, 0.0010637900000000 ] - [ 0.0005177000000000, -0.0002904400000000, 0.0003164700000000 ] - [ 0.0016429900000000, -0.0032481600000000, -0.0029326900000000 ] - [ -0.0036344800000000, 0.0002012100000000, -0.0029326900000000 ] - [ -0.0004839100000000, 0.0000803400000000, -0.0001747800000000 ] - [ 0.0002122200000000, -0.0001517400000000, -0.0001563300000000 ] - [ -0.0001869400000000, 0.0001373200000000, 0.0003852700000000 ] - [ 0.0000732500000000, 0.0008801100000000, -0.0002499700000000 ] - [ 0.0004302400000000, -0.0000331900000000, -0.0000923400000000 ] - [ -0.0002438600000000, -0.0003560000000000, -0.0000923400000000 ] - [ -0.0000254500000000, -0.0002305500000000, 0.0003852700000000 ] - [ -0.0004789400000000, 0.0002922300000000, 0.0002823600000000 ] - [ -0.0001863800000000, 0.0003891900000000, -0.0000923400000000 ] - [ -0.0000136100000000, -0.0005608800000000, 0.0002823600000000 ] - [ -0.0005958600000000, 0.0003931100000000, 0.0009960700000000 ] - [ -0.0003520100000000, 0.0004006800000000, 0.0002839300000000 ] - [ -0.0000146300000000, -0.0001465500000000, -0.0003759200000000 ] - [ 0.0002127900000000, 0.0001386200000000, 0.0001926000000000 ] - [ -0.0001462200000000, 0.0001289200000000, 0.0006159500000000 ] - [ -0.0000073200000000, 0.0005935600000000, 0.0003164700000000 ] - [ 0.0001342300000000, 0.0000606000000000, -0.0003759200000000 ] - [ 0.0001847500000000, 0.0000621700000000, 0.0006159500000000 ] - [ -0.0001710000000000, -0.0005051900000000, 0.0002839300000000 ] - [ 0.0003115300000000, 0.0003789000000000, -0.0001747800000000 ] - [ -0.0012179200000000, 0.0004395200000000, 0.0010637900000000 ] - [ -0.0037414400000000, 0.0034138400000000, -0.0045726700000000 ] - [ 0.0000444300000000, 0.0000599800000000, 0.0002229300000000 ] - [ 0.0005230100000000, 0.0001045100000000, 0.0002839300000000 ] - [ -0.0010857500000000, -0.0049471100000000, -0.0045726700000000 ] - [ -0.0000385400000000, -0.0001910900000000, 0.0006159500000000 ] - [ -0.0000425100000000, -0.0007125900000000, 0.0009960700000000 ] - [ 0.0007255800000000, -0.0005034900000000, -0.0002499700000000 ] - [ 0.0003341600000000, 0.0000042500000000, -0.0000320200000000 ] - [ 0.0000297200000000, -0.0000684700000000, 0.0002229300000000 ] - [ 0.0000136500000000, -0.0002535900000000, 0.0001926000000000 ] - [ -0.0000361600000000, 0.0001793700000000, 0.0000174000000000 ] - [ 0.0001723700000000, -0.0004592500000000, -0.0001747800000000 ] - [ -0.0001196000000000, 0.0000859500000000, -0.0003759200000000 ] - [ 0.0006383700000000, 0.0003194800000000, 0.0009960700000000 ] - [ -0.0001372600000000, -0.0001210000000000, 0.0000174000000000 ] - [ -0.0001634000000000, -0.0002915200000000, -0.0000320200000000 ] - [ 0.0001734200000000, -0.0000583800000000, 0.0000174000000000 ] - [ 0.0000253000000000, 0.0002596600000000, -0.0001563300000000 ] - [ -0.0007988200000000, -0.0003766300000000, -0.0002499700000000 ] - [ -0.0002375200000000, -0.0001079200000000, -0.0001563300000000 ] - [ 0.0048271900000000, 0.0015332700000000, -0.0045726700000000 ] - [ -0.0000741600000000, 0.0000084900000000, 0.0002229300000000 ] - [ 0.0002123900000000, 0.0000932300000000, 0.0003852700000000 ] - [ -0.0002264400000000, 0.0001149700000000, 0.0001926000000000 ] - [ 0.0002283300000000, -0.0012745100000000, 0.0010637900000000 ] - [ 0.0004925400000000, 0.0002686600000000, 0.0002823600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002638000000000, 0.0001157400000000, 0.0002599900000000 ] - [ -0.0002149700000000, -0.0000319500000000, -0.0003496500000000 ] - [ -0.0000703300000000, -0.0000073000000000, -0.0002124800000000 ] - [ 0.0016888400000000, -0.0016533000000000, -0.0006980200000000 ] - [ -0.0009039700000000, -0.0012747800000000, -0.0002336200000000 ] - [ 0.0000288200000000, -0.0002205000000000, 0.0000724900000000 ] - [ -0.0008714100000000, 0.0006057600000000, -0.0000720100000000 ] - [ 0.0000798600000000, 0.0002097900000000, -0.0005527600000000 ] - [ 0.0002073000000000, -0.0002558400000000, 0.0000706600000000 ] - [ 0.0001484800000000, -0.0002161100000000, -0.0004622400000000 ] - [ 0.0002043900000000, 0.0001515600000000, 0.0002928700000000 ] - [ 0.0285194100000000, -0.0205445700000000, 0.0008678900000000 ] - [ -0.0000952900000000, 0.0010280700000000, 0.0017339300000000 ] - [ -0.0001686500000000, -0.0000619900000000, -0.0005629000000000 ] - [ 0.0004166800000000, 0.0001019900000000, -0.0000586800000000 ] - [ 0.0002158200000000, -0.0000373900000000, -0.0005166500000000 ] - [ 0.0000249400000000, -0.0001453400000000, -0.0000181200000000 ] - [ 0.0002018300000000, 0.0001429100000000, -0.0004059500000000 ] - [ -0.0002832200000000, -0.0000150400000000, 0.0000507400000000 ] - [ 0.0002014700000000, 0.0000549000000000, 0.0000108000000000 ] - [ 0.0000018500000000, 0.0003735300000000, -0.0006905000000000 ] - [ 0.0000283700000000, -0.0005479300000000, -0.0009963500000000 ] - [ -0.0002705000000000, 0.0000587400000000, -0.0003295500000000 ] - [ -0.0006379600000000, -0.0000235200000000, -0.0003815900000000 ] - [ -0.0504716200000000, 0.0226235800000000, -0.0057193500000000 ] - [ -0.0001483900000000, -0.0003212100000000, 0.0004386900000000 ] - [ 0.0001363200000000, -0.0000281900000000, 0.0006310400000000 ] - [ -0.0000368800000000, 0.0004259800000000, -0.0001064800000000 ] - [ 0.0050070700000000, -0.0023853100000000, -0.0000579800000000 ] - [ 0.0002769000000000, 0.0000097400000000, 0.0006778000000000 ] - [ 0.0004663600000000, 0.0004821800000000, 0.0012559800000000 ] - [ -0.0001063900000000, -0.0005521600000000, 0.0000917200000000 ] - [ 0.0000817000000000, 0.0001762200000000, -0.0000892100000000 ] - [ -0.0002073600000000, -0.0008068200000000, -0.0027560600000000 ] - [ -0.0016457800000000, 0.0026886700000000, -0.0012065000000000 ] - [ 0.0004650900000000, 0.0000126700000000, -0.0004108100000000 ] - [ -0.0000795600000000, -0.0005176200000000, -0.0000451100000000 ] - [ 0.0003942900000000, 0.0002344300000000, 0.0000386300000000 ] - [ -0.0004411200000000, 0.0004424600000000, 0.0003007600000000 ] - [ 0.0014884800000000, -0.0015506800000000, 0.0007987100000000 ] - [ 0.0027510600000000, -0.0017305600000000, 0.0005941100000000 ] - [ 0.0001176300000000, -0.0004983700000000, -0.0004723300000000 ] - [ -0.0002312900000000, 0.0005245000000000, 0.0000097600000000 ] - [ 0.0001815400000000, 0.0000497100000000, -0.0001351400000000 ] - [ 0.0006396800000000, -0.0002081200000000, 0.0003638200000000 ] - [ 0.0004187500000000, 0.0001850300000000, 0.0003714600000000 ] - [ -0.0002358800000000, 0.0004593800000000, 0.0001474200000000 ] - [ -0.0000029300000000, 0.0003877500000000, -0.0001997500000000 ] - [ 0.0004239200000000, -0.0002513800000000, 0.0004830500000000 ] - [ 0.0001986000000000, -0.0009834000000000, 0.0004664100000000 ] - [ -0.0003778900000000, 0.0002851300000000, 0.0002225400000000 ] - [ 0.0007825600000000, -0.0006940300000000, -0.0010137000000000 ] - [ -0.0007217800000000, 0.0007308100000000, 0.0020725400000000 ] - [ 0.0001359600000000, -0.0000894200000000, -0.0000257500000000 ] - [ 0.0007702300000000, 0.0001483500000000, 0.0000723100000000 ] - [ -0.0003936800000000, -0.0001747600000000, 0.0003236100000000 ] - [ 0.0035188800000000, 0.0002863900000000, 0.0040451300000000 ] - [ 0.0003204900000000, 0.0000008700000000, -0.0002086300000000 ] - [ 0.0005223800000000, -0.0001148900000000, 0.0000731700000000 ] - [ 0.0003416000000000, -0.0003815000000000, -0.0005322600000000 ] - [ -0.0005095200000000, 0.0002768900000000, 0.0004716000000000 ] - [ 0.0000946000000000, -0.0002946400000000, 0.0002795100000000 ] - [ -0.0001042500000000, 0.0001898800000000, 0.0001918400000000 ] - [ -0.0000347200000000, -0.0002442000000000, 0.0003126800000000 ] - [ -0.0002906000000000, -0.0001252100000000, -0.0003073100000000 ] - [ -0.0000545000000000, 0.0004093000000000, 0.0000295500000000 ] - [ -0.0002997300000000, -0.0001464300000000, 0.0001391800000000 ] - [ 0.0002093800000000, 0.0003021000000000, -0.0004509000000000 ] - [ 0.0002066100000000, -0.0000686500000000, 0.0002408100000000 ] - [ 0.0021483600000000, -0.0000519600000000, -0.0014943600000000 ] - [ -0.0002697200000000, -0.0002143500000000, 0.0001480600000000 ] - [ 0.0021054000000000, -0.0030232000000000, 0.0015650100000000 ] - [ 0.0004399100000000, -0.0003005800000000, 0.0001929400000000 ] - [ 0.0000806900000000, 0.0000193100000000, -0.0003910700000000 ] - [ 0.0002750800000000, -0.0001355600000000, 0.0001239100000000 ] - [ 0.0020061400000000, 0.0065702100000000, 0.0015111400000000 ] - [ 0.0003764100000000, -0.0000695500000000, -0.0000775500000000 ] - [ 0.0005659300000000, 0.0002338100000000, 0.0001970900000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002405600000000, 0.0001653400000000, 0.0000781200000000 ] - [ 0.0001356100000000, -0.0002547100000000, -0.0004585200000000 ] - [ -0.0004379200000000, 0.0002962600000000, 0.0005466800000000 ] - [ -0.0019154900000000, 0.0018623800000000, -0.0000930900000000 ] - [ 0.0007334000000000, 0.0010541300000000, -0.0005360600000000 ] - [ -0.0000412100000000, -0.0003551100000000, 0.0002538700000000 ] - [ 0.0008504100000000, -0.0000250600000000, 0.0003971600000000 ] - [ -0.0001729800000000, 0.0000765400000000, -0.0002570300000000 ] - [ 0.0000913000000000, 0.0003108000000000, -0.0008692500000000 ] - [ 0.0001436900000000, 0.0001509200000000, -0.0003448900000000 ] - [ 0.0002962900000000, -0.0004397200000000, 0.0000524500000000 ] - [ -0.0299413600000000, 0.0212098400000000, -0.0005550000000000 ] - [ 0.0001099800000000, -0.0010322700000000, -0.0018012100000000 ] - [ 0.0001213000000000, -0.0002551900000000, -0.0004956000000000 ] - [ -0.0004175300000000, -0.0000965400000000, 0.0001848600000000 ] - [ -0.0002703200000000, 0.0003456800000000, -0.0005414900000000 ] - [ -0.0000243500000000, 0.0001458200000000, 0.0001460400000000 ] - [ 0.0000977000000000, -0.0000275900000000, -0.0006535900000000 ] - [ 0.0006122100000000, -0.0000529400000000, -0.0010704600000000 ] - [ -0.0001997700000000, -0.0000539800000000, -0.0000718000000000 ] - [ -0.0002553200000000, -0.0005731800000000, -0.0003683800000000 ] - [ -0.0002830200000000, 0.0007562000000000, -0.0000590200000000 ] - [ 0.0002697700000000, -0.0000603100000000, -0.0003148500000000 ] - [ 0.0006371700000000, 0.0000181200000000, -0.0002664000000000 ] - [ 0.0512157300000000, -0.0230295600000000, 0.0052069800000000 ] - [ -0.0004064900000000, -0.0003511300000000, -0.0000029400000000 ] - [ -0.0003331200000000, 0.0004488400000000, 0.0005945300000000 ] - [ 0.0000505900000000, 0.0004267100000000, -0.0000784500000000 ] - [ -0.0042114100000000, 0.0022153500000000, 0.0004809400000000 ] - [ 0.0001872000000000, -0.0000484300000000, 0.0005467000000000 ] - [ -0.0007249200000000, -0.0008546100000000, -0.0000245700000000 ] - [ -0.0001912100000000, -0.0002800400000000, 0.0003454700000000 ] - [ 0.0003675000000000, -0.0002904700000000, -0.0002692700000000 ] - [ 0.0000581000000000, 0.0010511300000000, 0.0028318800000000 ] - [ 0.0012838400000000, -0.0015641500000000, 0.0013864900000000 ] - [ 0.0002653000000000, 0.0004190800000000, 0.0002175200000000 ] - [ 0.0000878900000000, -0.0003355700000000, -0.0001450100000000 ] - [ -0.0005376500000000, -0.0005010500000000, 0.0000199000000000 ] - [ -0.0005448300000000, -0.0000442700000000, 0.0000961200000000 ] - [ -0.0022420300000000, 0.0019817600000000, -0.0010196400000000 ] - [ -0.0026002300000000, 0.0007062700000000, -0.0002065300000000 ] - [ -0.0002405800000000, 0.0000534300000000, 0.0001113300000000 ] - [ -0.0005356100000000, 0.0003523300000000, 0.0001206100000000 ] - [ 0.0003384200000000, -0.0001595900000000, -0.0002597100000000 ] - [ -0.0003504000000000, 0.0004614700000000, 0.0000442300000000 ] - [ -0.0006686700000000, 0.0001959900000000, 0.0008493000000000 ] - [ -0.0000628300000000, 0.0003727800000000, 0.0002898500000000 ] - [ -0.0001619700000000, 0.0001151400000000, -0.0001959100000000 ] - [ 0.0000365700000000, 0.0002940900000000, 0.0007428200000000 ] - [ -0.0005543800000000, -0.0001126900000000, -0.0003157700000000 ] - [ -0.0001893600000000, 0.0003883900000000, 0.0002150900000000 ] - [ -0.0015174600000000, 0.0002827900000000, 0.0008003100000000 ] - [ 0.0008597100000000, 0.0003328600000000, -0.0016624600000000 ] - [ 0.0001754600000000, 0.0000905400000000, 0.0000928900000000 ] - [ 0.0003692800000000, 0.0000809400000000, 0.0000606800000000 ] - [ -0.0005913700000000, -0.0002198000000000, 0.0000725500000000 ] - [ -0.0037891500000000, -0.0007011900000000, -0.0029159800000000 ] - [ 0.0001267300000000, 0.0001100100000000, -0.0001495100000000 ] - [ 0.0006124900000000, -0.0001199000000000, 0.0000612500000000 ] - [ 0.0001737600000000, 0.0004818400000000, 0.0001422800000000 ] - [ 0.0003542400000000, -0.0005447200000000, -0.0004077800000000 ] - [ -0.0000153900000000, -0.0000779200000000, 0.0001294700000000 ] - [ 0.0001845100000000, 0.0001825700000000, 0.0002178700000000 ] - [ 0.0008939300000000, 0.0003866700000000, 0.0001239500000000 ] - [ -0.0000597200000000, -0.0002658500000000, -0.0000875300000000 ] - [ -0.0002671200000000, -0.0000871900000000, -0.0003901100000000 ] - [ -0.0000669400000000, 0.0000347200000000, 0.0002705300000000 ] - [ -0.0003714100000000, -0.0007996100000000, 0.0000602300000000 ] - [ 0.0000801600000000, -0.0001907700000000, 0.0001703100000000 ] - [ -0.0022210600000000, 0.0004914500000000, 0.0011039700000000 ] - [ -0.0004988900000000, -0.0006630100000000, -0.0000163700000000 ] - [ -0.0025980600000000, 0.0026982700000000, -0.0019782000000000 ] - [ 0.0003949000000000, -0.0003540400000000, 0.0002004300000000 ] - [ -0.0002389700000000, 0.0002471300000000, 0.0004516100000000 ] - [ 0.0000371500000000, 0.0001348100000000, -0.0000575200000000 ] - [ -0.0023635500000000, -0.0066655500000000, -0.0008681200000000 ] - [ 0.0003502600000000, -0.0003644400000000, -0.0001079500000000 ] - [ 0.0002709200000000, 0.0004227700000000, 0.0001986700000000 ]- atom: 25 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0004040100000000, 0.0001367200000000, -0.0001965100000000 ] - [ -0.0000772400000000, -0.0002420200000000, -0.0005090300000000 ] - [ -0.0001211200000000, 0.0005208200000000, 0.0001571900000000 ] - [ -0.0033780300000000, 0.0018086600000000, -0.0021675900000000 ] - [ 0.0014862500000000, 0.0010084000000000, -0.0010229200000000 ] - [ -0.0001063000000000, -0.0004837600000000, -0.0001284800000000 ] - [ 0.0009717900000000, -0.0002495700000000, 0.0006996300000000 ] - [ -0.0001436000000000, 0.0000430600000000, -0.0003572400000000 ] - [ 0.0003442700000000, 0.0001231000000000, -0.0010966700000000 ] - [ 0.0001982100000000, 0.0002096500000000, -0.0003928300000000 ] - [ 0.0003048100000000, -0.0004210800000000, 0.0005914800000000 ] - [ -0.0353033800000000, 0.0336834900000000, -0.0012332600000000 ] - [ 0.0001687900000000, 0.0004679800000000, 0.0003842500000000 ] - [ 0.0001924600000000, -0.0004371900000000, -0.0005629300000000 ] - [ -0.0004950500000000, -0.0008024900000000, 0.0001340000000000 ] - [ -0.0001490600000000, 0.0003184200000000, -0.0005143300000000 ] - [ -0.0000455600000000, 0.0001770900000000, -0.0001173200000000 ] - [ 0.0001551000000000, 0.0000807900000000, -0.0007681800000000 ] - [ 0.0011834900000000, 0.0016815900000000, 0.0005690700000000 ] - [ -0.0002448100000000, -0.0002840000000000, -0.0003194800000000 ] - [ 0.0001610000000000, -0.0007598200000000, -0.0003148100000000 ] - [ -0.0002134200000000, 0.0003541000000000, -0.0004970200000000 ] - [ 0.0002109500000000, 0.0000240300000000, -0.0003964700000000 ] - [ 0.0003855600000000, 0.0002577300000000, -0.0000456200000000 ] - [ 0.0457970300000000, -0.0819893600000000, 0.0331756400000000 ] - [ -0.0004333300000000, -0.0001360300000000, 0.0000054300000000 ] - [ -0.0004953700000000, 0.0003841400000000, 0.0004960400000000 ] - [ 0.0000221700000000, 0.0003984200000000, -0.0000882600000000 ] - [ -0.0004047600000000, 0.0006017600000000, -0.0008519600000000 ] - [ 0.0001604100000000, -0.0000636500000000, 0.0005808000000000 ] - [ -0.0005232100000000, -0.0005277200000000, 0.0003292600000000 ] - [ -0.0002312600000000, -0.0003190600000000, 0.0003346700000000 ] - [ 0.0005814900000000, 0.0000562800000000, 0.0000385900000000 ] - [ -0.0011229500000000, 0.0048753600000000, 0.0040973700000000 ] - [ 0.0016018900000000, 0.0004784700000000, 0.0017132500000000 ] - [ 0.0001445500000000, 0.0004141200000000, 0.0000911400000000 ] - [ -0.0000115700000000, -0.0004065100000000, -0.0000977800000000 ] - [ -0.0000695100000000, -0.0003605800000000, -0.0000558200000000 ] - [ -0.0005726800000000, 0.0000872800000000, 0.0001545000000000 ] - [ -0.0024005500000000, 0.0015178800000000, -0.0014462700000000 ] - [ -0.0043105300000000, 0.0004338800000000, -0.0000229400000000 ] - [ -0.0000885000000000, -0.0000703800000000, -0.0000066300000000 ] - [ -0.0005773500000000, 0.0004547200000000, 0.0002108700000000 ] - [ 0.0003913700000000, -0.0000698700000000, -0.0001758600000000 ] - [ -0.0004574700000000, 0.0005555400000000, -0.0000514400000000 ] - [ -0.0004220100000000, 0.0003545600000000, 0.0005973200000000 ] - [ -0.0001007500000000, 0.0002959700000000, 0.0002377800000000 ] - [ -0.0002129000000000, 0.0002369600000000, -0.0002026700000000 ] - [ 0.0001214000000000, 0.0003246900000000, 0.0004577400000000 ] - [ -0.0023785000000000, -0.0007393800000000, -0.0018430500000000 ] - [ -0.0001894300000000, 0.0004006600000000, 0.0003225100000000 ] - [ -0.0016248000000000, 0.0003309700000000, 0.0014006000000000 ] - [ 0.0003294900000000, -0.0005380900000000, -0.0012918500000000 ] - [ 0.0003490200000000, 0.0004603900000000, 0.0003146200000000 ] - [ 0.0004866900000000, 0.0001218000000000, 0.0001043700000000 ] - [ -0.0005772600000000, -0.0001954600000000, 0.0002366100000000 ] - [ 0.0006899700000000, -0.0012238100000000, -0.0002968000000000 ] - [ 0.0000679700000000, 0.0001490100000000, -0.0001378800000000 ] - [ 0.0005676200000000, -0.0002148800000000, 0.0000617600000000 ] - [ 0.0000305500000000, 0.0008981100000000, 0.0001776400000000 ] - [ 0.0001529600000000, -0.0005271300000000, -0.0000652900000000 ] - [ 0.0000897200000000, 0.0001227000000000, 0.0001066200000000 ] - [ 0.0002095300000000, 0.0001878700000000, 0.0002870500000000 ] - [ 0.0018820300000000, 0.0013868500000000, 0.0006328800000000 ] - [ -0.0001778700000000, 0.0000058000000000, 0.0002240000000000 ] - [ -0.0002425700000000, -0.0001600500000000, -0.0002713900000000 ] - [ -0.0003857900000000, -0.0004083600000000, 0.0002799700000000 ] - [ 0.0000631600000000, -0.0000692400000000, 0.0000354600000000 ] - [ 0.0001396800000000, -0.0001783100000000, 0.0002304400000000 ] - [ -0.0021185200000000, 0.0003796000000000, 0.0008977500000000 ] - [ -0.0004794000000000, -0.0004566900000000, -0.0000023900000000 ] - [ -0.0027425900000000, 0.0012677400000000, -0.0014926800000000 ] - [ 0.0003720100000000, -0.0003089400000000, 0.0002705200000000 ] - [ -0.0004806000000000, 0.0002282700000000, 0.0008161700000000 ] - [ -0.0002338100000000, 0.0005725600000000, -0.0001113900000000 ] - [ 0.0035571000000000, 0.0335025400000000, -0.0324152500000000 ] - [ 0.0003292100000000, -0.0002578800000000, -0.0001611200000000 ] - [ 0.0000397100000000, 0.0005207800000000, 0.0002744300000000 ]- atom: 25 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0000994500000000, 0.0001421500000000, 0.0005306300000000 ] - [ -0.0000020600000000, -0.0000443200000000, -0.0003014700000000 ] - [ -0.0003879600000000, -0.0002326200000000, 0.0001700200000000 ] - [ 0.0031729100000000, -0.0015654600000000, 0.0013543000000000 ] - [ -0.0016630000000000, -0.0012186000000000, 0.0002356800000000 ] - [ 0.0000954000000000, -0.0000894100000000, 0.0004608200000000 ] - [ -0.0009936800000000, 0.0008294600000000, -0.0003700400000000 ] - [ 0.0000533300000000, 0.0002384500000000, -0.0004548000000000 ] - [ -0.0000523500000000, -0.0000710600000000, 0.0002936700000000 ] - [ 0.0000925600000000, -0.0002687800000000, -0.0004168900000000 ] - [ 0.0001951300000000, 0.0001346600000000, -0.0002571700000000 ] - [ 0.0331409100000000, -0.0325593900000000, 0.0014207500000000 ] - [ -0.0001737300000000, -0.0005178600000000, -0.0005073700000000 ] - [ -0.0002400000000000, 0.0001224400000000, -0.0004943800000000 ] - [ 0.0004924300000000, 0.0008043300000000, -0.0000111100000000 ] - [ 0.0000967600000000, -0.0000045700000000, -0.0005435300000000 ] - [ 0.0000457800000000, -0.0001749400000000, 0.0002452500000000 ] - [ 0.0001464800000000, 0.0000325300000000, -0.0002940800000000 ] - [ -0.0008477200000000, -0.0017835500000000, -0.0016131600000000 ] - [ 0.0002419000000000, 0.0002836200000000, 0.0002574100000000 ] - [ -0.0004071700000000, 0.0005623100000000, -0.0007343600000000 ] - [ -0.0000363100000000, -0.0001529100000000, -0.0005632400000000 ] - [ -0.0002080200000000, -0.0000283600000000, -0.0002464900000000 ] - [ -0.0003899300000000, -0.0002581700000000, -0.0005956600000000 ] - [ -0.0445891500000000, 0.0803111900000000, -0.0324830900000000 ] - [ -0.0001326100000000, -0.0005415000000000, 0.0004361100000000 ] - [ 0.0002943600000000, 0.0000388800000000, 0.0007309300000000 ] - [ -0.0000112200000000, 0.0004507500000000, -0.0000996000000000 ] - [ 0.0012932500000000, -0.0007864200000000, 0.0012661100000000 ] - [ 0.0003054500000000, 0.0000251100000000, 0.0006448700000000 ] - [ 0.0002482700000000, 0.0001390300000000, 0.0008873000000000 ] - [ -0.0000661400000000, -0.0005144600000000, 0.0001039400000000 ] - [ -0.0001366300000000, -0.0001667100000000, -0.0003986700000000 ] - [ 0.0009348100000000, -0.0045199700000000, -0.0039605100000000 ] - [ -0.0019713100000000, 0.0006464400000000, -0.0015697800000000 ] - [ 0.0005868200000000, 0.0000174000000000, -0.0002834300000000 ] - [ 0.0000211000000000, -0.0004425800000000, -0.0000913700000000 ] - [ -0.0000815100000000, 0.0000885800000000, 0.0001191600000000 ] - [ -0.0004122400000000, 0.0003110900000000, 0.0002417700000000 ] - [ 0.0016336100000000, -0.0011030300000000, 0.0012437400000000 ] - [ 0.0044013000000000, -0.0014682700000000, 0.0004150600000000 ] - [ -0.0000387200000000, -0.0003702700000000, -0.0003486500000000 ] - [ -0.0001904100000000, 0.0004230100000000, -0.0000799800000000 ] - [ 0.0001288600000000, -0.0000407300000000, -0.0002193300000000 ] - [ 0.0007541800000000, -0.0003060800000000, 0.0004582800000000 ] - [ 0.0001673500000000, 0.0000296300000000, 0.0006243900000000 ] - [ -0.0002000000000000, 0.0005362300000000, 0.0002007200000000 ] - [ 0.0000490800000000, 0.0002663000000000, -0.0001919200000000 ] - [ 0.0003418600000000, -0.0002883600000000, 0.0007691700000000 ] - [ 0.0020084700000000, -0.0003647000000000, 0.0019833900000000 ] - [ -0.0003790500000000, 0.0002735900000000, 0.0001137800000000 ] - [ 0.0009030000000000, -0.0007476100000000, -0.0016283500000000 ] - [ -0.0001958400000000, 0.0015982700000000, 0.0017336000000000 ] - [ -0.0000420100000000, -0.0004670700000000, -0.0002494100000000 ] - [ 0.0006541700000000, 0.0001053700000000, 0.0000287600000000 ] - [ -0.0004092800000000, -0.0002002600000000, 0.0001562800000000 ] - [ -0.0008705700000000, 0.0008006300000000, 0.0015016000000000 ] - [ 0.0003813900000000, -0.0000375200000000, -0.0002186800000000 ] - [ 0.0005770000000000, -0.0000102300000000, 0.0000718000000000 ] - [ 0.0004912000000000, -0.0008050100000000, -0.0005679400000000 ] - [ -0.0003056000000000, 0.0002614400000000, 0.0001398300000000 ] - [ -0.0000089400000000, -0.0005002500000000, 0.0003040300000000 ] - [ -0.0001294300000000, 0.0001877000000000, 0.0001208000000000 ] - [ -0.0010341300000000, -0.0012377900000000, -0.0002005700000000 ] - [ -0.0001710600000000, -0.0003936400000000, -0.0006184700000000 ] - [ -0.0000783100000000, 0.0004861800000000, -0.0000894200000000 ] - [ 0.0000187800000000, 0.0002892500000000, 0.0001320500000000 ] - [ -0.0002299600000000, -0.0004324500000000, -0.0004279000000000 ] - [ 0.0001461100000000, -0.0000825100000000, 0.0001785000000000 ] - [ 0.0020067300000000, 0.0000793300000000, -0.0012559000000000 ] - [ -0.0002909000000000, -0.0004233800000000, 0.0001328400000000 ] - [ 0.0023723200000000, -0.0016170300000000, 0.0011187800000000 ] - [ 0.0004619400000000, -0.0003442900000000, 0.0001247800000000 ] - [ 0.0003289900000000, 0.0000388900000000, -0.0007538800000000 ] - [ 0.0005433200000000, -0.0005686700000000, 0.0001766500000000 ] - [ -0.0037441500000000, -0.0327577200000000, 0.0319142100000000 ] - [ 0.0003972800000000, -0.0001786200000000, -0.0000249600000000 ] - [ 0.0007970600000000, 0.0001328800000000, 0.0001237800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003124300000000, 0.0001696900000000, 0.0000923300000000 ] - [ -0.0003459400000000, -0.0003164900000000, -0.0000875000000000 ] - [ 0.0004003800000000, 0.0002494700000000, 0.0001492600000000 ] - [ 0.0029603300000000, -0.0007083500000000, 0.0043703700000000 ] - [ -0.0018212800000000, 0.0036275600000000, -0.0009787100000000 ] - [ 0.0000116200000000, -0.0004151600000000, -0.0000444100000000 ] - [ -0.0004000100000000, 0.0002698300000000, -0.0000450800000000 ] - [ 0.0000563700000000, 0.0000254500000000, -0.0007456700000000 ] - [ 0.0001434500000000, 0.0001546700000000, 0.0004005300000000 ] - [ 0.0000898000000000, -0.0001442000000000, -0.0006250800000000 ] - [ -0.0002077700000000, -0.0000300600000000, 0.0003107700000000 ] - [ 0.0064228300000000, -0.0044511600000000, 0.0037758200000000 ] - [ -0.0000786800000000, 0.0040836900000000, 0.0039821600000000 ] - [ -0.0001003000000000, -0.0002152400000000, -0.0005294400000000 ] - [ 0.0000570000000000, -0.0008111300000000, -0.0001025200000000 ] - [ -0.0000496800000000, -0.0000859500000000, -0.0006169600000000 ] - [ 0.0001999000000000, -0.0002110200000000, 0.0002270800000000 ] - [ 0.0000612400000000, 0.0001369600000000, -0.0002588800000000 ] - [ -0.0007210100000000, 0.0001141900000000, -0.0005108100000000 ] - [ -0.0000189000000000, -0.0000543700000000, -0.0003744500000000 ] - [ 0.0002325500000000, -0.0001009000000000, -0.0003679200000000 ] - [ -0.0000451100000000, -0.0003585600000000, -0.0005106100000000 ] - [ -0.0002623300000000, 0.0001127500000000, -0.0004866800000000 ] - [ -0.0002821200000000, 0.0001126400000000, -0.0001457300000000 ] - [ -0.0056765800000000, 0.0342186300000000, -0.0544869800000000 ] - [ -0.0001714000000000, -0.0004185000000000, 0.0003218300000000 ] - [ 0.0001464000000000, 0.0001908600000000, 0.0009110200000000 ] - [ -0.0000596800000000, 0.0004011000000000, -0.0000904200000000 ] - [ -0.0041675600000000, 0.0024874300000000, 0.0010858100000000 ] - [ 0.0002879400000000, 0.0000756300000000, 0.0007094000000000 ] - [ 0.0001644300000000, 0.0001894100000000, 0.0009916300000000 ] - [ -0.0001369600000000, -0.0005103800000000, 0.0001352500000000 ] - [ 0.0003981700000000, 0.0003573500000000, 0.0000579900000000 ] - [ -0.0020783900000000, 0.0024112400000000, 0.0030994000000000 ] - [ 0.0019698100000000, -0.0027721800000000, -0.0029395900000000 ] - [ 0.0003678800000000, 0.0002418900000000, -0.0000557100000000 ] - [ 0.0000501600000000, -0.0003686000000000, -0.0001080400000000 ] - [ 0.0002806100000000, 0.0001190700000000, 0.0001923500000000 ] - [ -0.0003981700000000, 0.0002259700000000, 0.0001485000000000 ] - [ -0.0012777200000000, -0.0001272100000000, -0.0011304400000000 ] - [ -0.0005736500000000, -0.0002955300000000, 0.0007353000000000 ] - [ 0.0000902300000000, -0.0003676100000000, -0.0003083000000000 ] - [ -0.0003039500000000, 0.0004044100000000, -0.0000138200000000 ] - [ 0.0002809800000000, 0.0000297200000000, 0.0000071000000000 ] - [ 0.0001617700000000, -0.0000609000000000, 0.0003555900000000 ] - [ -0.0001940900000000, 0.0003252500000000, 0.0007371400000000 ] - [ -0.0002480200000000, 0.0004399100000000, 0.0001701600000000 ] - [ -0.0000746300000000, 0.0002487300000000, -0.0001284700000000 ] - [ 0.0002634800000000, 0.0001191500000000, 0.0003877500000000 ] - [ 0.0027398100000000, -0.0027547600000000, 0.0033116300000000 ] - [ -0.0003796000000000, 0.0003803700000000, 0.0002632700000000 ] - [ -0.0008614300000000, -0.0001114200000000, 0.0007781800000000 ] - [ 0.0012768200000000, 0.0008670700000000, -0.0008680400000000 ] - [ 0.0003971200000000, 0.0005174800000000, 0.0000432400000000 ] - [ 0.0008835300000000, 0.0001227400000000, -0.0000343500000000 ] - [ -0.0004893600000000, -0.0000289000000000, 0.0003036700000000 ] - [ 0.0013801900000000, -0.0008969800000000, 0.0022699900000000 ] - [ 0.0002449800000000, 0.0000191900000000, -0.0001330400000000 ] - [ 0.0005377500000000, -0.0000626100000000, 0.0000788800000000 ] - [ 0.0004864900000000, 0.0002201300000000, -0.0007095100000000 ] - [ -0.0003410800000000, -0.0001744800000000, -0.0005802100000000 ] - [ 0.0001227800000000, -0.0001970000000000, 0.0003907500000000 ] - [ -0.0000133200000000, 0.0002165200000000, 0.0002551400000000 ] - [ -0.0011087600000000, -0.0015172400000000, -0.0005691200000000 ] - [ -0.0002877700000000, -0.0006190400000000, -0.0002820300000000 ] - [ -0.0002871900000000, 0.0001716300000000, -0.0000337400000000 ] - [ 0.0003401500000000, 0.0004691300000000, 0.0005980800000000 ] - [ -0.0001148000000000, -0.0006523800000000, -0.0007086700000000 ] - [ 0.0001916900000000, -0.0001637000000000, 0.0001898800000000 ] - [ -0.0009205500000000, -0.0000031200000000, 0.0001090100000000 ] - [ -0.0001981200000000, -0.0006478400000000, 0.0001408300000000 ] - [ 0.0002591500000000, -0.0012181700000000, 0.0002275800000000 ] - [ 0.0004905700000000, -0.0003336500000000, 0.0002158100000000 ] - [ -0.0005280200000000, 0.0000589500000000, 0.0000747600000000 ] - [ 0.0000809800000000, 0.0002500300000000, 0.0003779100000000 ] - [ -0.0004474800000000, -0.0327984500000000, 0.0366635800000000 ] - [ 0.0003824100000000, -0.0001083800000000, -0.0001109500000000 ] - [ 0.0004472400000000, 0.0002757500000000, 0.0000751500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001895500000000, 0.0001111900000000, 0.0002412900000000 ] - [ 0.0002671200000000, 0.0000281900000000, -0.0007178000000000 ] - [ -0.0008900600000000, 0.0000500200000000, 0.0001881100000000 ] - [ -0.0031111500000000, 0.0010325900000000, -0.0052377000000000 ] - [ 0.0015600800000000, -0.0037672400000000, 0.0001752500000000 ] - [ -0.0000218200000000, -0.0001620500000000, 0.0003769000000000 ] - [ 0.0003899400000000, 0.0003063800000000, 0.0003785800000000 ] - [ -0.0001522900000000, 0.0002589300000000, -0.0000636200000000 ] - [ 0.0001534000000000, -0.0000966000000000, -0.0012130400000000 ] - [ 0.0001998100000000, 0.0000813300000000, -0.0001874200000000 ] - [ 0.0007113800000000, -0.0002564300000000, 0.0000181700000000 ] - [ -0.0067045700000000, 0.0039758500000000, -0.0034651000000000 ] - [ 0.0000876200000000, -0.0042129800000000, -0.0041579300000000 ] - [ 0.0000549100000000, -0.0001031200000000, -0.0005272200000000 ] - [ -0.0000563100000000, 0.0008060300000000, 0.0002254500000000 ] - [ -0.0000026500000000, 0.0003983800000000, -0.0004434800000000 ] - [ -0.0001938300000000, 0.0002071700000000, -0.0000907000000000 ] - [ 0.0002364300000000, -0.0000185600000000, -0.0007955600000000 ] - [ 0.0010353900000000, -0.0002187800000000, -0.0005434100000000 ] - [ 0.0000194300000000, 0.0000563600000000, 0.0003125100000000 ] - [ -0.0004761000000000, -0.0000965900000000, -0.0006885400000000 ] - [ -0.0002038700000000, 0.0005535100000000, -0.0005431700000000 ] - [ 0.0002554100000000, -0.0001151100000000, -0.0001592700000000 ] - [ 0.0002805300000000, -0.0001176400000000, -0.0005025900000000 ] - [ 0.0052458000000000, -0.0352930000000000, 0.0556630000000000 ] - [ -0.0003975700000000, -0.0002587200000000, 0.0001189700000000 ] - [ -0.0003331500000000, 0.0002225400000000, 0.0003144000000000 ] - [ 0.0000739700000000, 0.0004473400000000, -0.0000966900000000 ] - [ 0.0049588200000000, -0.0026007700000000, -0.0006363900000000 ] - [ 0.0001778000000000, -0.0001097300000000, 0.0005176000000000 ] - [ -0.0004290500000000, -0.0005658000000000, 0.0002349400000000 ] - [ -0.0001628600000000, -0.0003193400000000, 0.0003042400000000 ] - [ 0.0000444400000000, -0.0004745100000000, -0.0004201700000000 ] - [ 0.0018945600000000, -0.0021055800000000, -0.0030119300000000 ] - [ -0.0022643700000000, 0.0038353500000000, 0.0029421300000000 ] - [ 0.0003593000000000, 0.0001919900000000, -0.0001341700000000 ] - [ -0.0000414400000000, -0.0004790000000000, -0.0000812400000000 ] - [ -0.0004250300000000, -0.0003872200000000, -0.0001244000000000 ] - [ -0.0005857700000000, 0.0001751700000000, 0.0002466600000000 ] - [ 0.0005517000000000, 0.0005583000000000, 0.0009360100000000 ] - [ 0.0007412000000000, -0.0007817200000000, -0.0003291400000000 ] - [ -0.0002133100000000, -0.0000756300000000, -0.0000518800000000 ] - [ -0.0004669700000000, 0.0004686600000000, 0.0001436100000000 ] - [ 0.0002377800000000, -0.0001392700000000, -0.0003991400000000 ] - [ 0.0001222800000000, 0.0003173000000000, 0.0000568600000000 ] - [ -0.0000673300000000, 0.0000582300000000, 0.0004868100000000 ] - [ -0.0000577300000000, 0.0003911200000000, 0.0002683800000000 ] - [ -0.0000892700000000, 0.0002541400000000, -0.0002645000000000 ] - [ 0.0001969200000000, -0.0000795600000000, 0.0008415000000000 ] - [ -0.0031651800000000, 0.0016270600000000, -0.0031992800000000 ] - [ -0.0001908900000000, 0.0002936500000000, 0.0001739700000000 ] - [ 0.0000853500000000, -0.0002920000000000, -0.0009124300000000 ] - [ -0.0010920400000000, 0.0001684700000000, 0.0012206900000000 ] - [ -0.0000908500000000, -0.0005225700000000, 0.0000166600000000 ] - [ 0.0002592200000000, 0.0001065500000000, 0.0001669700000000 ] - [ -0.0004983700000000, -0.0003654400000000, 0.0000891800000000 ] - [ -0.0016439500000000, 0.0004913800000000, -0.0010556900000000 ] - [ 0.0002015700000000, 0.0000908800000000, -0.0002229200000000 ] - [ 0.0006088500000000, -0.0001673700000000, 0.0000541000000000 ] - [ 0.0000230300000000, -0.0001024700000000, 0.0003095900000000 ] - [ 0.0001861200000000, -0.0000954600000000, 0.0006407500000000 ] - [ -0.0000423400000000, -0.0001793800000000, 0.0000196400000000 ] - [ 0.0000948800000000, 0.0001599300000000, 0.0001546800000000 ] - [ 0.0019516700000000, 0.0016986700000000, 0.0010075400000000 ] - [ -0.0000695200000000, 0.0002258900000000, -0.0001098900000000 ] - [ -0.0000312500000000, 0.0001537600000000, -0.0003223600000000 ] - [ -0.0006967000000000, -0.0005812700000000, -0.0001825800000000 ] - [ -0.0000432400000000, 0.0001681600000000, 0.0003106000000000 ] - [ 0.0000946000000000, -0.0000986400000000, 0.0002184500000000 ] - [ 0.0007942500000000, 0.0004565200000000, -0.0004574100000000 ] - [ -0.0005676100000000, -0.0002357200000000, -0.0000067200000000 ] - [ -0.0006092100000000, 0.0008759800000000, -0.0005970200000000 ] - [ 0.0003463200000000, -0.0003213100000000, 0.0001781700000000 ] - [ 0.0003803200000000, 0.0002096100000000, -0.0000147700000000 ] - [ 0.0002260200000000, -0.0002442700000000, -0.0003103400000000 ] - [ 0.0000489800000000, 0.0344753000000000, -0.0375200000000000 ] - [ 0.0003454500000000, -0.0003275400000000, -0.0000748300000000 ] - [ 0.0003954400000000, 0.0003805100000000, 0.0003201100000000 ]- atom: 26 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011231200000000, 0.0000182600000000, -0.0010643700000000 ] - [ -0.0000137300000000, -0.0000708800000000, -0.0005894700000000 ] - [ -0.0001298300000000, 0.0002314500000000, 0.0000113800000000 ] - [ 0.0002329400000000, 0.0002819100000000, -0.0006314200000000 ] - [ 0.0000073700000000, -0.0003559200000000, -0.0001476500000000 ] - [ 0.0000646200000000, -0.0003013200000000, 0.0000861600000000 ] - [ 0.0053141400000000, -0.0091875500000000, -0.0056175600000000 ] - [ 0.0073409300000000, -0.0089852900000000, 0.0086958400000000 ] - [ -0.0004483100000000, 0.0007866900000000, -0.0006715100000000 ] - [ 0.0001455600000000, -0.0003525900000000, -0.0002016700000000 ] - [ 0.0004551400000000, -0.0004645000000000, 0.0000575900000000 ] - [ 0.0003167400000000, -0.0002500300000000, 0.0003439200000000 ] - [ 0.0001740000000000, -0.0000084000000000, 0.0000703200000000 ] - [ 0.0001021000000000, -0.0000773200000000, -0.0006796000000000 ] - [ -0.0001763000000000, 0.0000645200000000, 0.0004121700000000 ] - [ 0.0005357800000000, -0.0008241800000000, 0.0001120800000000 ] - [ 0.0007882800000000, -0.0000245000000000, -0.0010149000000000 ] - [ 0.0002462800000000, -0.0000014000000000, -0.0006976500000000 ] - [ 0.0012603900000000, -0.0028561700000000, -0.0004217400000000 ] - [ -0.0001352200000000, 0.0002742800000000, 0.0000256000000000 ] - [ -0.0000095500000000, 0.0004662700000000, -0.0004014500000000 ] - [ -0.0000870800000000, 0.0000314700000000, -0.0006859500000000 ] - [ -0.0000832300000000, 0.0001018700000000, -0.0000954100000000 ] - [ 0.0001731900000000, 0.0008728300000000, -0.0009239300000000 ] - [ -0.0000535800000000, 0.0000987500000000, -0.0000861000000000 ] - [ -0.0552907400000000, -0.0036906000000000, 0.0077026600000000 ] - [ -0.0001234600000000, 0.0001667900000000, 0.0006533400000000 ] - [ -0.0016915600000000, -0.0000008500000000, -0.0029261300000000 ] - [ 0.0005380400000000, -0.0002006400000000, 0.0002988100000000 ] - [ 0.0037788600000000, -0.0020135400000000, 0.0042092400000000 ] - [ -0.0000456400000000, -0.0003356100000000, 0.0006682200000000 ] - [ -0.0004491900000000, 0.0014776500000000, -0.0004061600000000 ] - [ 0.0002336200000000, -0.0000961600000000, -0.0002197200000000 ] - [ 0.0001883000000000, 0.0001295300000000, -0.0001868900000000 ] - [ -0.0001138700000000, 0.0005418400000000, -0.0000541000000000 ] - [ -0.0020008600000000, -0.0064104700000000, -0.0048195700000000 ] - [ 0.0000502100000000, -0.0004479400000000, -0.0001296400000000 ] - [ -0.0004001200000000, -0.0005616600000000, -0.0000154400000000 ] - [ 0.0037597200000000, 0.0074529700000000, 0.0028283800000000 ] - [ -0.0005024000000000, 0.0001335900000000, -0.0003536100000000 ] - [ -0.0003862300000000, -0.0006925100000000, 0.0000930100000000 ] - [ -0.0001004200000000, -0.0002051900000000, -0.0000773000000000 ] - [ 0.0008669100000000, 0.0021458200000000, 0.0022414700000000 ] - [ 0.0003846600000000, -0.0001420700000000, -0.0002861400000000 ] - [ 0.0000043100000000, -0.0009274700000000, -0.0013598600000000 ] - [ 0.0001088400000000, 0.0003340500000000, 0.0004990700000000 ] - [ -0.0001638500000000, 0.0006098800000000, 0.0002912800000000 ] - [ 0.0012908800000000, -0.0011306100000000, 0.0019645400000000 ] - [ 0.0001609200000000, 0.0002334800000000, 0.0005322000000000 ] - [ -0.0002891200000000, -0.0006255400000000, 0.0001312100000000 ] - [ -0.0002446600000000, 0.0003523300000000, 0.0001663100000000 ] - [ -0.0002242100000000, -0.0002636900000000, -0.0003462000000000 ] - [ -0.0000740300000000, 0.0006222900000000, 0.0003631100000000 ] - [ 0.0000612800000000, -0.0001438000000000, 0.0002960500000000 ] - [ 0.0006949000000000, 0.0000475200000000, 0.0000783400000000 ] - [ -0.0004973600000000, -0.0002409000000000, 0.0002565700000000 ] - [ -0.0006736400000000, -0.0001952500000000, 0.0005852000000000 ] - [ 0.0016469000000000, -0.0003554000000000, 0.0013189900000000 ] - [ 0.0314683900000000, 0.0219457000000000, -0.0155933800000000 ] - [ 0.0012819600000000, 0.0044117700000000, 0.0042796000000000 ] - [ -0.0002673200000000, 0.0000276400000000, 0.0003581800000000 ] - [ 0.0000551000000000, -0.0002022000000000, 0.0001880000000000 ] - [ -0.0039737000000000, 0.0032278300000000, -0.0023225800000000 ] - [ 0.0003924100000000, 0.0000478600000000, 0.0002018000000000 ] - [ -0.0002701600000000, -0.0002514800000000, -0.0002929400000000 ] - [ -0.0001689500000000, 0.0001770900000000, -0.0001138200000000 ] - [ -0.0001856000000000, -0.0000899600000000, 0.0002823800000000 ] - [ -0.0001658000000000, -0.0002893200000000, -0.0001687200000000 ] - [ 0.0001084000000000, -0.0001559000000000, 0.0002315600000000 ] - [ -0.0008412300000000, 0.0000876800000000, 0.0018610300000000 ] - [ 0.0003051900000000, 0.0000458800000000, -0.0002832500000000 ] - [ 0.0001761300000000, -0.0002474700000000, 0.0001223800000000 ] - [ 0.0016876900000000, -0.0006369200000000, 0.0018272400000000 ] - [ -0.0000852100000000, 0.0001443000000000, 0.0010564800000000 ] - [ 0.0026475300000000, -0.0039742600000000, -0.0016263900000000 ] - [ -0.0003476200000000, -0.0000203400000000, 0.0003045300000000 ] - [ 0.0001628600000000, -0.0001380200000000, -0.0002139800000000 ] - [ 0.0003792300000000, 0.0008540200000000, 0.0000199600000000 ]- atom: 26 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006169400000000, 0.0002755000000000, 0.0013996700000000 ] - [ -0.0000700300000000, -0.0002169100000000, -0.0002194700000000 ] - [ -0.0003679800000000, 0.0000652200000000, 0.0003192100000000 ] - [ -0.0004272000000000, -0.0000575100000000, -0.0001809400000000 ] - [ -0.0002134100000000, 0.0001447300000000, -0.0006585700000000 ] - [ -0.0000760700000000, -0.0002757600000000, 0.0002383100000000 ] - [ -0.0053923600000000, 0.0097000400000000, 0.0058768000000000 ] - [ -0.0075796300000000, 0.0092735800000000, -0.0094255300000000 ] - [ 0.0007103600000000, -0.0007266100000000, -0.0001700300000000 ] - [ 0.0001437000000000, 0.0002928100000000, -0.0006131000000000 ] - [ 0.0000458700000000, 0.0001719200000000, 0.0002810600000000 ] - [ -0.0008069000000000, -0.0000450400000000, -0.0000110600000000 ] - [ -0.0001757400000000, 0.0000051100000000, -0.0001291900000000 ] - [ -0.0001518800000000, -0.0002402100000000, -0.0003815000000000 ] - [ 0.0001788200000000, -0.0000684000000000, -0.0002818900000000 ] - [ -0.0005614600000000, 0.0011212200000000, -0.0011648300000000 ] - [ -0.0007760100000000, 0.0000245200000000, 0.0011200600000000 ] - [ 0.0000541900000000, 0.0001189000000000, -0.0003657900000000 ] - [ -0.0009662400000000, 0.0027725100000000, -0.0006343400000000 ] - [ 0.0001365000000000, -0.0002768700000000, -0.0000836200000000 ] - [ -0.0002423500000000, -0.0006638200000000, -0.0006544800000000 ] - [ -0.0001608700000000, 0.0001658200000000, -0.0003752300000000 ] - [ 0.0000800000000000, -0.0000993400000000, -0.0005446400000000 ] - [ -0.0001689300000000, -0.0008582900000000, 0.0002692600000000 ] - [ -0.0003139000000000, 0.0002986800000000, -0.0003119800000000 ] - [ 0.0557701200000000, 0.0041511400000000, -0.0084436300000000 ] - [ -0.0000734700000000, 0.0002527400000000, 0.0005739900000000 ] - [ 0.0016844700000000, 0.0007803500000000, 0.0027063400000000 ] - [ 0.0003319000000000, 0.0000433100000000, 0.0001397000000000 ] - [ -0.0032505000000000, 0.0019750600000000, -0.0029198800000000 ] - [ -0.0002220200000000, -0.0000423100000000, 0.0005577800000000 ] - [ 0.0001560200000000, -0.0022887800000000, 0.0008382000000000 ] - [ 0.0002130400000000, -0.0000162900000000, -0.0001357700000000 ] - [ -0.0003504700000000, 0.0001310900000000, 0.0002464200000000 ] - [ -0.0002469700000000, 0.0005518200000000, 0.0001852700000000 ] - [ 0.0027168600000000, 0.0067023400000000, 0.0045741900000000 ] - [ -0.0000359300000000, -0.0004031800000000, -0.0000579300000000 ] - [ 0.0002537900000000, 0.0002985400000000, 0.0000752900000000 ] - [ -0.0046430600000000, -0.0069385800000000, -0.0023910900000000 ] - [ -0.0002396200000000, 0.0002746700000000, 0.0001691000000000 ] - [ 0.0005337700000000, -0.0003615700000000, 0.0002983600000000 ] - [ -0.0000223900000000, -0.0002411900000000, -0.0002790600000000 ] - [ -0.0016167700000000, -0.0012329400000000, -0.0020658000000000 ] - [ 0.0001330400000000, 0.0000331800000000, -0.0001079200000000 ] - [ 0.0002809800000000, 0.0011672000000000, 0.0017492400000000 ] - [ -0.0003684400000000, 0.0000525600000000, 0.0007262100000000 ] - [ -0.0001418200000000, 0.0002352500000000, 0.0001544000000000 ] - [ -0.0014300500000000, 0.0016075900000000, -0.0023505400000000 ] - [ 0.0002995800000000, -0.0001920200000000, 0.0006911800000000 ] - [ -0.0000841000000000, -0.0004768500000000, 0.0000000000000000 ] - [ -0.0003213400000000, 0.0003213300000000, 0.0002697700000000 ] - [ -0.0005143000000000, -0.0001478500000000, 0.0001574300000000 ] - [ 0.0002226800000000, 0.0004306600000000, 0.0000323500000000 ] - [ 0.0002464200000000, 0.0001408900000000, -0.0002264800000000 ] - [ 0.0004446000000000, 0.0001817900000000, 0.0000563600000000 ] - [ -0.0004908700000000, -0.0001589400000000, 0.0001435300000000 ] - [ 0.0004645800000000, -0.0002260100000000, 0.0006455200000000 ] - [ -0.0012118900000000, 0.0004473200000000, -0.0016541900000000 ] - [ -0.0313211200000000, -0.0231980500000000, 0.0168605300000000 ] - [ -0.0007682600000000, -0.0043269900000000, -0.0046903900000000 ] - [ 0.0001055500000000, -0.0002886700000000, -0.0002892900000000 ] - [ 0.0000242300000000, -0.0001727400000000, 0.0002194100000000 ] - [ 0.0040197400000000, -0.0028056800000000, 0.0026926700000000 ] - [ 0.0004780300000000, 0.0001060800000000, 0.0002350900000000 ] - [ -0.0000831200000000, -0.0001423900000000, -0.0001038000000000 ] - [ -0.0001525300000000, 0.0001484100000000, -0.0002426800000000 ] - [ -0.0001816200000000, -0.0000285900000000, 0.0001297200000000 ] - [ 0.0000046400000000, -0.0002038600000000, -0.0002214500000000 ] - [ 0.0001814000000000, -0.0001042000000000, 0.0001736100000000 ] - [ 0.0007461900000000, 0.0003701900000000, -0.0021640300000000 ] - [ -0.0010858200000000, -0.0009595500000000, 0.0004165100000000 ] - [ -0.0004927700000000, -0.0000825600000000, -0.0004731700000000 ] - [ -0.0008257700000000, -0.0000063100000000, -0.0013981400000000 ] - [ -0.0000596300000000, 0.0001252200000000, -0.0009686300000000 ] - [ -0.0023437800000000, 0.0039584400000000, 0.0016705300000000 ] - [ -0.0000241000000000, 0.0001385200000000, 0.0001077400000000 ] - [ 0.0005611400000000, -0.0002859500000000, 0.0000170800000000 ] - [ 0.0004482200000000, -0.0001954600000000, 0.0003721200000000 ]- atom: 26 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ -0.0006283800000000, 0.0013730500000000, 0.0009069700000000 ] - [ 0.0000852500000000, -0.0001634600000000, -0.0003518500000000 ] - [ -0.0002885800000000, 0.0000574300000000, 0.0002521700000000 ] - [ -0.0002460700000000, 0.0000604000000000, -0.0003309800000000 ] - [ -0.0001280700000000, 0.0001134600000000, -0.0007921200000000 ] - [ -0.0000123500000000, -0.0002069600000000, 0.0002985100000000 ] - [ -0.0082093400000000, 0.0317213200000000, 0.0208879300000000 ] - [ -0.0136484400000000, 0.0318692600000000, -0.0285166300000000 ] - [ -0.0003775600000000, 0.0001935500000000, -0.0006486200000000 ] - [ -0.0000326300000000, -0.0000035600000000, -0.0003152600000000 ] - [ -0.0001085100000000, 0.0007923300000000, 0.0003164800000000 ] - [ -0.0006846600000000, -0.0000520700000000, -0.0000083700000000 ] - [ 0.0000446100000000, -0.0000262600000000, 0.0000643200000000 ] - [ -0.0002508000000000, -0.0002382400000000, -0.0003598100000000 ] - [ 0.0002079400000000, -0.0003579400000000, -0.0002297900000000 ] - [ -0.0000380400000000, 0.0006163700000000, -0.0007454000000000 ] - [ -0.0000948800000000, 0.0002019500000000, 0.0000195500000000 ] - [ 0.0000355000000000, 0.0000536200000000, -0.0004583800000000 ] - [ -0.0029575500000000, 0.0041277600000000, -0.0008454000000000 ] - [ 0.0002098800000000, -0.0003028600000000, 0.0000350100000000 ] - [ -0.0002870800000000, -0.0006388600000000, -0.0006802700000000 ] - [ -0.0000943400000000, 0.0002312700000000, -0.0004467300000000 ] - [ 0.0000211000000000, -0.0000642200000000, -0.0004643500000000 ] - [ -0.0001029900000000, -0.0005493900000000, 0.0000091800000000 ] - [ -0.0002330600000000, 0.0004605400000000, -0.0003257200000000 ] - [ 0.0237382000000000, -0.0829934700000000, 0.0112996700000000 ] - [ -0.0001997900000000, 0.0002957100000000, 0.0005959400000000 ] - [ 0.0002982800000000, -0.0020570300000000, 0.0026030500000000 ] - [ 0.0004241200000000, -0.0000976900000000, 0.0003554400000000 ] - [ -0.0016689900000000, -0.0003389100000000, 0.0003747400000000 ] - [ -0.0004987100000000, 0.0004336800000000, 0.0008162900000000 ] - [ 0.0002778500000000, -0.0005192700000000, 0.0004640400000000 ] - [ 0.0003026300000000, 0.0000312300000000, -0.0001656700000000 ] - [ -0.0007037200000000, 0.0003359700000000, 0.0002141700000000 ] - [ -0.0001552600000000, 0.0003309200000000, 0.0000346400000000 ] - [ -0.0001904300000000, 0.0023207300000000, 0.0016415400000000 ] - [ -0.0001153000000000, -0.0003239100000000, -0.0001650900000000 ] - [ 0.0006471400000000, 0.0011151000000000, 0.0001938700000000 ] - [ -0.0014461300000000, -0.0026908000000000, -0.0012699800000000 ] - [ -0.0003804800000000, 0.0003157500000000, 0.0000738800000000 ] - [ 0.0003827300000000, -0.0002158300000000, 0.0002312200000000 ] - [ 0.0001395800000000, -0.0001267300000000, -0.0003242500000000 ] - [ -0.0008603300000000, -0.0007524800000000, -0.0011178400000000 ] - [ 0.0001781200000000, -0.0000535500000000, -0.0001854900000000 ] - [ 0.0007409700000000, 0.0011139500000000, 0.0008626700000000 ] - [ 0.0000564400000000, -0.0000608000000000, 0.0005221200000000 ] - [ -0.0001286600000000, 0.0003466400000000, 0.0002755400000000 ] - [ -0.0004434700000000, 0.0005084500000000, -0.0008209700000000 ] - [ 0.0002664300000000, -0.0000731700000000, 0.0006517700000000 ] - [ -0.0001238100000000, -0.0005140600000000, -0.0000012000000000 ] - [ -0.0003159100000000, 0.0003397200000000, 0.0002524000000000 ] - [ -0.0003468000000000, -0.0001757900000000, -0.0000112000000000 ] - [ 0.0001300300000000, 0.0004971800000000, 0.0001738200000000 ] - [ 0.0001150700000000, -0.0000565000000000, -0.0000294800000000 ] - [ 0.0005280400000000, 0.0000898300000000, 0.0000394300000000 ] - [ -0.0004942700000000, -0.0001021400000000, 0.0000829900000000 ] - [ 0.0001448700000000, -0.0002559500000000, 0.0005126900000000 ] - [ -0.0013833000000000, -0.0005718100000000, -0.0012211800000000 ] - [ 0.0083874300000000, 0.0092301700000000, -0.0045304600000000 ] - [ 0.0000895000000000, 0.0005248700000000, -0.0001096800000000 ] - [ -0.0000356100000000, -0.0001553200000000, -0.0000855300000000 ] - [ 0.0000119000000000, -0.0002210300000000, 0.0002838800000000 ] - [ 0.0017222500000000, 0.0000388900000000, 0.0012569600000000 ] - [ 0.0004458900000000, 0.0000782600000000, 0.0002395600000000 ] - [ -0.0000835000000000, -0.0001302500000000, -0.0001887900000000 ] - [ -0.0002029500000000, 0.0001634400000000, -0.0001406900000000 ] - [ -0.0001470400000000, -0.0000586700000000, 0.0001942100000000 ] - [ -0.0000451700000000, -0.0003277200000000, -0.0002914300000000 ] - [ 0.0001246400000000, -0.0000406900000000, 0.0002932700000000 ] - [ 0.0004486600000000, -0.0010917000000000, -0.0017250000000000 ] - [ 0.0006685400000000, 0.0005259600000000, -0.0003595600000000 ] - [ -0.0002429100000000, -0.0001077200000000, -0.0002456500000000 ] - [ 0.0004057400000000, -0.0003958000000000, -0.0001327500000000 ] - [ 0.0001646100000000, -0.0002386700000000, -0.0003096100000000 ] - [ -0.0034711500000000, 0.0075915000000000, 0.0008556100000000 ] - [ -0.0001865400000000, 0.0000332600000000, 0.0002374000000000 ] - [ 0.0004608400000000, -0.0005195900000000, 0.0002212000000000 ] - [ 0.0003887400000000, -0.0002626500000000, 0.0003070600000000 ]- atom: 26 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0011183700000000, -0.0010875800000000, -0.0005606600000000 ] - [ -0.0001636800000000, -0.0001222300000000, -0.0004586800000000 ] - [ -0.0002079800000000, 0.0002364900000000, 0.0000801600000000 ] - [ 0.0000499600000000, 0.0001595100000000, -0.0004797600000000 ] - [ -0.0000730600000000, -0.0003210100000000, -0.0000213000000000 ] - [ -0.0000014900000000, -0.0003677000000000, 0.0000295500000000 ] - [ 0.0084493100000000, -0.0317731800000000, -0.0214823000000000 ] - [ 0.0138356000000000, -0.0322494200000000, 0.0287703100000000 ] - [ 0.0006614900000000, -0.0001366900000000, -0.0001630300000000 ] - [ 0.0003142800000000, -0.0000544600000000, -0.0004946600000000 ] - [ 0.0005915000000000, -0.0010534900000000, 0.0000334300000000 ] - [ 0.0002005000000000, -0.0002457900000000, 0.0003429700000000 ] - [ -0.0000447200000000, 0.0000301800000000, -0.0001277400000000 ] - [ 0.0002038600000000, -0.0000775300000000, -0.0006997500000000 ] - [ -0.0002058300000000, 0.0003575200000000, 0.0003626300000000 ] - [ -0.0000011600000000, -0.0003132400000000, -0.0003186300000000 ] - [ 0.0000998500000000, -0.0002002600000000, 0.0000989900000000 ] - [ 0.0002657700000000, 0.0000610700000000, -0.0006001100000000 ] - [ 0.0031327600000000, -0.0040869700000000, -0.0002162100000000 ] - [ -0.0002091500000000, 0.0002997200000000, -0.0000988900000000 ] - [ 0.0000422200000000, 0.0004360700000000, -0.0003730600000000 ] - [ -0.0001552200000000, -0.0000327500000000, -0.0006113200000000 ] - [ -0.0000229200000000, 0.0000682500000000, -0.0001782900000000 ] - [ 0.0001036600000000, 0.0005502300000000, -0.0006595200000000 ] - [ -0.0001303100000000, -0.0000588500000000, -0.0000736100000000 ] - [ -0.0250077400000000, 0.0836077400000000, -0.0109177400000000 ] - [ -0.0000012200000000, 0.0001241300000000, 0.0006292700000000 ] - [ -0.0002692300000000, 0.0028895700000000, -0.0027975600000000 ] - [ 0.0004457300000000, -0.0000603400000000, 0.0000767500000000 ] - [ 0.0021297500000000, 0.0002852600000000, 0.0008495300000000 ] - [ 0.0002308700000000, -0.0008001200000000, 0.0004181900000000 ] - [ -0.0005705200000000, -0.0003094200000000, -0.0000272200000000 ] - [ 0.0001437500000000, -0.0001456200000000, -0.0001909800000000 ] - [ 0.0005328400000000, -0.0000768200000000, -0.0001491500000000 ] - [ -0.0002134300000000, 0.0007681500000000, 0.0001035800000000 ] - [ 0.0009876200000000, -0.0018905000000000, -0.0018045300000000 ] - [ 0.0001174000000000, -0.0005242400000000, -0.0000276800000000 ] - [ -0.0007741900000000, -0.0013661900000000, -0.0001359400000000 ] - [ 0.0004652000000000, 0.0029898400000000, 0.0016189200000000 ] - [ -0.0003605800000000, 0.0000968400000000, -0.0002622700000000 ] - [ -0.0002429500000000, -0.0008385100000000, 0.0001630900000000 ] - [ -0.0002593000000000, -0.0003149300000000, -0.0000323000000000 ] - [ 0.0000811100000000, 0.0016223400000000, 0.0012423900000000 ] - [ 0.0003432400000000, -0.0000563400000000, -0.0002097800000000 ] - [ -0.0004494900000000, -0.0008609000000000, -0.0004631400000000 ] - [ -0.0003260100000000, 0.0004446800000000, 0.0007034300000000 ] - [ -0.0001720900000000, 0.0004924800000000, 0.0001693100000000 ] - [ 0.0002898100000000, -0.0000087100000000, 0.0004369800000000 ] - [ 0.0001963400000000, 0.0001133400000000, 0.0005724600000000 ] - [ -0.0002523900000000, -0.0005901100000000, 0.0001343900000000 ] - [ -0.0002504100000000, 0.0003324000000000, 0.0001863800000000 ] - [ -0.0003932200000000, -0.0002404600000000, -0.0001792400000000 ] - [ 0.0000169200000000, 0.0005544000000000, 0.0002224500000000 ] - [ 0.0001916800000000, 0.0000520800000000, 0.0000988600000000 ] - [ 0.0006123500000000, 0.0001384700000000, 0.0000974400000000 ] - [ -0.0004922700000000, -0.0002925800000000, 0.0003145700000000 ] - [ -0.0003459200000000, -0.0001655600000000, 0.0007143900000000 ] - [ 0.0018434700000000, 0.0006648300000000, 0.0008778100000000 ] - [ -0.0071373800000000, -0.0093255200000000, 0.0046098200000000 ] - [ 0.0004417800000000, -0.0003995000000000, -0.0002630500000000 ] - [ -0.0001234300000000, -0.0001075800000000, 0.0001546700000000 ] - [ 0.0000693900000000, -0.0001544400000000, 0.0001257000000000 ] - [ -0.0016510600000000, 0.0003389200000000, -0.0008714100000000 ] - [ 0.0004235300000000, 0.0000792500000000, 0.0001987300000000 ] - [ -0.0002674800000000, -0.0002608800000000, -0.0002070600000000 ] - [ -0.0001193300000000, 0.0001650800000000, -0.0002157700000000 ] - [ -0.0002193600000000, -0.0000590100000000, 0.0002151200000000 ] - [ -0.0001192400000000, -0.0001704700000000, -0.0001006000000000 ] - [ 0.0001622800000000, -0.0002201400000000, 0.0001164500000000 ] - [ -0.0005566000000000, 0.0015404500000000, 0.0013577500000000 ] - [ -0.0014322700000000, -0.0014081600000000, 0.0004884100000000 ] - [ -0.0000748200000000, -0.0002213000000000, -0.0001081000000000 ] - [ 0.0004254700000000, -0.0002551000000000, 0.0005234600000000 ] - [ -0.0003156200000000, 0.0005082600000000, 0.0003750200000000 ] - [ 0.0038557600000000, -0.0077558600000000, -0.0007926400000000 ] - [ -0.0001844300000000, 0.0000823200000000, 0.0001758900000000 ] - [ 0.0002668600000000, 0.0000867500000000, -0.0004086500000000 ] - [ 0.0004552100000000, 0.0008838600000000, 0.0000930900000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005393300000000, 0.0004765300000000, -0.0024091800000000 ] - [ -0.0000027800000000, -0.0001215600000000, -0.0003311400000000 ] - [ -0.0002440500000000, 0.0001537600000000, 0.0002743700000000 ] - [ -0.0002225900000000, -0.0000266600000000, -0.0002874000000000 ] - [ -0.0000748500000000, -0.0000309000000000, -0.0003594000000000 ] - [ -0.0000170900000000, -0.0002751900000000, 0.0002199200000000 ] - [ -0.0009688500000000, 0.0265697000000000, 0.0160147600000000 ] - [ 0.0141758600000000, -0.0272624700000000, 0.0241620300000000 ] - [ -0.0004972100000000, -0.0010484300000000, -0.0038663300000000 ] - [ 0.0002244600000000, 0.0001096600000000, -0.0001771900000000 ] - [ 0.0002379300000000, -0.0002147000000000, 0.0002941000000000 ] - [ -0.0004835100000000, -0.0001918300000000, 0.0002644600000000 ] - [ -0.0003146800000000, 0.0000548800000000, -0.0000268700000000 ] - [ 0.0000120800000000, -0.0002021300000000, -0.0005843000000000 ] - [ 0.0000133200000000, 0.0001384500000000, 0.0002014500000000 ] - [ -0.0003088900000000, 0.0008742200000000, -0.0008195500000000 ] - [ 0.0001562400000000, 0.0001083500000000, 0.0004542100000000 ] - [ -0.0000925100000000, 0.0000024700000000, -0.0004723100000000 ] - [ 0.0000507700000000, 0.0005984700000000, -0.0010535700000000 ] - [ -0.0000409000000000, 0.0001606400000000, 0.0000465200000000 ] - [ -0.0000702500000000, -0.0004522500000000, -0.0004724900000000 ] - [ -0.0001501300000000, 0.0001353800000000, -0.0004838100000000 ] - [ 0.0000842300000000, -0.0000512200000000, -0.0004146700000000 ] - [ -0.0001786800000000, -0.0005061900000000, 0.0000692900000000 ] - [ 0.0000420200000000, 0.0000751400000000, -0.0000962600000000 ] - [ 0.0078062100000000, 0.0181911300000000, -0.0840664800000000 ] - [ -0.0000516900000000, 0.0002263500000000, 0.0005841000000000 ] - [ -0.0029446300000000, -0.0006487100000000, 0.0111654400000000 ] - [ 0.0003142100000000, -0.0000680100000000, -0.0000437000000000 ] - [ 0.0043066400000000, 0.0001053400000000, 0.0019452600000000 ] - [ -0.0000049100000000, 0.0001997800000000, 0.0007350700000000 ] - [ 0.0000984900000000, -0.0009980300000000, 0.0026265600000000 ] - [ 0.0002085000000000, 0.0000222100000000, -0.0001809800000000 ] - [ 0.0000087700000000, 0.0001946300000000, 0.0000537600000000 ] - [ -0.0002687800000000, 0.0006779200000000, 0.0003504900000000 ] - [ 0.0019374300000000, 0.0009305600000000, 0.0050734400000000 ] - [ -0.0000599100000000, -0.0004376400000000, -0.0001500200000000 ] - [ -0.0000540400000000, -0.0003674500000000, -0.0000327300000000 ] - [ -0.0017751300000000, -0.0053747100000000, -0.0018789400000000 ] - [ -0.0003513500000000, 0.0002877500000000, 0.0000070600000000 ] - [ 0.0003049000000000, -0.0004431200000000, 0.0002481200000000 ] - [ -0.0000710800000000, -0.0000223200000000, -0.0000668700000000 ] - [ -0.0012242000000000, 0.0003271700000000, -0.0004299600000000 ] - [ 0.0003775300000000, -0.0001359800000000, -0.0002833500000000 ] - [ 0.0010156000000000, 0.0007683300000000, 0.0026257600000000 ] - [ 0.0001759900000000, 0.0008065000000000, 0.0018120500000000 ] - [ -0.0000118700000000, 0.0002477600000000, -0.0000407600000000 ] - [ -0.0005823200000000, 0.0004392500000000, -0.0009917200000000 ] - [ 0.0002676300000000, -0.0000344000000000, 0.0006654400000000 ] - [ -0.0000925200000000, -0.0004591900000000, 0.0000091900000000 ] - [ -0.0003358200000000, 0.0003276800000000, 0.0002148700000000 ] - [ -0.0004684100000000, -0.0002285500000000, -0.0000572500000000 ] - [ 0.0000794200000000, 0.0005038000000000, 0.0001019500000000 ] - [ 0.0002299000000000, 0.0000424400000000, -0.0000233400000000 ] - [ 0.0005952700000000, 0.0001412600000000, 0.0000658800000000 ] - [ -0.0004697500000000, -0.0000443800000000, 0.0001381700000000 ] - [ 0.0001889300000000, -0.0002596100000000, 0.0007014700000000 ] - [ 0.0023290200000000, 0.0001030000000000, 0.0018041300000000 ] - [ -0.0239804900000000, -0.0137970900000000, 0.0133661600000000 ] - [ -0.0008075800000000, 0.0009827300000000, 0.0006825400000000 ] - [ -0.0000164500000000, -0.0001288200000000, -0.0000811500000000 ] - [ 0.0000577800000000, -0.0002050000000000, 0.0002415400000000 ] - [ -0.0002641600000000, 0.0005960300000000, 0.0023526500000000 ] - [ 0.0004319300000000, 0.0000995900000000, 0.0001699900000000 ] - [ -0.0001726200000000, -0.0003198900000000, -0.0001529600000000 ] - [ -0.0001044000000000, 0.0001729700000000, -0.0002064400000000 ] - [ -0.0001864100000000, -0.0000336500000000, 0.0001827100000000 ] - [ -0.0000279400000000, -0.0003019200000000, -0.0002449400000000 ] - [ 0.0000335800000000, -0.0002189800000000, 0.0003150200000000 ] - [ 0.0019005600000000, 0.0005295400000000, 0.0101430200000000 ] - [ -0.0003916200000000, -0.0000134700000000, 0.0000632000000000 ] - [ -0.0003810400000000, -0.0000883100000000, -0.0004159700000000 ] - [ -0.0000076600000000, -0.0006364300000000, -0.0020177600000000 ] - [ -0.0004220300000000, 0.0002277600000000, 0.0022530700000000 ] - [ 0.0002030700000000, -0.0004331000000000, -0.0001064600000000 ] - [ -0.0000624100000000, 0.0001308500000000, 0.0001691200000000 ] - [ 0.0003968400000000, -0.0004529100000000, 0.0000222000000000 ] - [ 0.0004537400000000, -0.0002048200000000, 0.0004357000000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000102200000000, -0.0001840500000000, 0.0027058100000000 ] - [ -0.0000786600000000, -0.0001614200000000, -0.0004809800000000 ] - [ -0.0002524900000000, 0.0001405500000000, 0.0000588900000000 ] - [ 0.0000266100000000, 0.0002469500000000, -0.0005268900000000 ] - [ -0.0001345500000000, -0.0001813400000000, -0.0004475400000000 ] - [ 0.0000081500000000, -0.0002992200000000, 0.0001110200000000 ] - [ 0.0013106900000000, -0.0267756400000000, -0.0160786600000000 ] - [ -0.0139968000000000, 0.0266911700000000, -0.0244575900000000 ] - [ 0.0008162900000000, 0.0011194100000000, 0.0030498700000000 ] - [ 0.0000688300000000, -0.0001612400000000, -0.0006348100000000 ] - [ 0.0002620500000000, -0.0000740600000000, 0.0000409900000000 ] - [ -0.0000032200000000, -0.0001031400000000, 0.0000666200000000 ] - [ 0.0003166100000000, -0.0000557000000000, -0.0000413800000000 ] - [ -0.0000573700000000, -0.0001092600000000, -0.0004734000000000 ] - [ -0.0000170700000000, -0.0001330300000000, -0.0000700500000000 ] - [ 0.0002605500000000, -0.0005782200000000, -0.0002370700000000 ] - [ -0.0001410300000000, -0.0001061400000000, -0.0003400300000000 ] - [ 0.0003878400000000, 0.0001089300000000, -0.0005892600000000 ] - [ 0.0002389400000000, -0.0007059300000000, -0.0000045200000000 ] - [ 0.0000370000000000, -0.0001561500000000, -0.0001099500000000 ] - [ -0.0001737800000000, 0.0002591200000000, -0.0005823000000000 ] - [ -0.0000996500000000, 0.0000632200000000, -0.0005756800000000 ] - [ -0.0000856400000000, 0.0000499800000000, -0.0002259400000000 ] - [ 0.0001814100000000, 0.0005090700000000, -0.0007175000000000 ] - [ -0.0003989700000000, 0.0003169000000000, -0.0002987300000000 ] - [ -0.0083304900000000, -0.0167829500000000, 0.0842516600000000 ] - [ -0.0001423500000000, 0.0001944600000000, 0.0006406800000000 ] - [ 0.0028967400000000, 0.0014896600000000, -0.0111193300000000 ] - [ 0.0005577000000000, -0.0000857100000000, 0.0004807100000000 ] - [ -0.0037849000000000, -0.0000952300000000, -0.0007542700000000 ] - [ -0.0002501900000000, -0.0005820300000000, 0.0004916800000000 ] - [ -0.0003929400000000, 0.0001568100000000, -0.0021506800000000 ] - [ 0.0002378900000000, -0.0001365900000000, -0.0001738700000000 ] - [ -0.0001620500000000, 0.0000691100000000, 0.0000071900000000 ] - [ -0.0000994300000000, 0.0004179600000000, -0.0002172200000000 ] - [ -0.0012190600000000, -0.0004674800000000, -0.0053151100000000 ] - [ 0.0000692700000000, -0.0004113200000000, -0.0000401000000000 ] - [ -0.0000959400000000, 0.0000918100000000, 0.0000939900000000 ] - [ 0.0007818400000000, 0.0057869400000000, 0.0022364000000000 ] - [ -0.0003878100000000, 0.0001230200000000, -0.0001963000000000 ] - [ -0.0001594900000000, -0.0006131500000000, 0.0001482400000000 ] - [ -0.0000610000000000, -0.0004206400000000, -0.0002866100000000 ] - [ 0.0004545300000000, 0.0005209200000000, 0.0005548400000000 ] - [ 0.0001468500000000, 0.0000233900000000, -0.0001133500000000 ] - [ -0.0007123600000000, -0.0005290200000000, -0.0022572100000000 ] - [ -0.0004534300000000, -0.0004220600000000, -0.0006009500000000 ] - [ -0.0002906100000000, 0.0005921700000000, 0.0004833700000000 ] - [ 0.0004400300000000, 0.0000671600000000, 0.0005848700000000 ] - [ 0.0001939700000000, 0.0000733400000000, 0.0005594200000000 ] - [ -0.0002860400000000, -0.0006462800000000, 0.0001248800000000 ] - [ -0.0002320900000000, 0.0003448200000000, 0.0002225200000000 ] - [ -0.0002726900000000, -0.0001867300000000, -0.0001313200000000 ] - [ 0.0000687600000000, 0.0005482400000000, 0.0002952300000000 ] - [ 0.0000767700000000, -0.0000485600000000, 0.0000913900000000 ] - [ 0.0005443100000000, 0.0000867400000000, 0.0000698500000000 ] - [ -0.0005165200000000, -0.0003559500000000, 0.0002593200000000 ] - [ -0.0003875800000000, -0.0001607800000000, 0.0005215200000000 ] - [ -0.0018838100000000, -0.0000218700000000, -0.0020966600000000 ] - [ 0.0244949500000000, 0.0131187600000000, -0.0129650400000000 ] - [ 0.0013095700000000, -0.0008613900000000, -0.0010388700000000 ] - [ -0.0001440100000000, -0.0001339500000000, 0.0001519000000000 ] - [ 0.0000230100000000, -0.0001694400000000, 0.0001678600000000 ] - [ 0.0003145400000000, -0.0002024000000000, -0.0019393200000000 ] - [ 0.0004385300000000, 0.0000570700000000, 0.0002690000000000 ] - [ -0.0001792300000000, -0.0000743000000000, -0.0002423100000000 ] - [ -0.0002162900000000, 0.0001568300000000, -0.0001506100000000 ] - [ -0.0001785700000000, -0.0000843100000000, 0.0002285200000000 ] - [ -0.0001335300000000, -0.0001982000000000, -0.0001474800000000 ] - [ 0.0002521300000000, -0.0000433800000000, 0.0000939700000000 ] - [ -0.0021055600000000, -0.0000637300000000, -0.0107342900000000 ] - [ -0.0003850400000000, -0.0008862000000000, 0.0000704400000000 ] - [ 0.0000605000000000, -0.0002429400000000, 0.0000633500000000 ] - [ 0.0008241500000000, -0.0000201700000000, 0.0024030700000000 ] - [ 0.0002649200000000, 0.0000418100000000, -0.0021715000000000 ] - [ 0.0001377100000000, 0.0003834500000000, 0.0001513400000000 ] - [ -0.0003059000000000, -0.0000127000000000, 0.0002406900000000 ] - [ 0.0003295000000000, 0.0000244500000000, -0.0002156500000000 ] - [ 0.0003852300000000, 0.0008697700000000, -0.0000407300000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000345000000000, 0.0004891900000000, 0.0006771000000000 ] - [ 0.0000176300000000, -0.0001590100000000, -0.0004488400000000 ] - [ 0.0040765100000000, 0.0007628500000000, 0.0016073100000000 ] - [ -0.0002931900000000, 0.0000190800000000, -0.0003204700000000 ] - [ 0.0452054000000000, -0.0177606900000000, -0.0009443100000000 ] - [ -0.0000044400000000, -0.0000513600000000, -0.0002342100000000 ] - [ 0.0001875200000000, 0.0003731600000000, 0.0001237700000000 ] - [ -0.0004496700000000, 0.0002434900000000, -0.0007350300000000 ] - [ 0.0001611300000000, 0.0002965200000000, -0.0004750100000000 ] - [ -0.0005759000000000, 0.0006768300000000, -0.0008091900000000 ] - [ 0.0003641600000000, -0.0001748900000000, -0.0000096700000000 ] - [ 0.0009201400000000, 0.0013303500000000, 0.0009340400000000 ] - [ -0.0000207300000000, 0.0001290700000000, -0.0000531900000000 ] - [ 0.0001396700000000, 0.0000317000000000, -0.0003918300000000 ] - [ -0.0001992800000000, -0.0003525500000000, 0.0002983200000000 ] - [ 0.0001273200000000, 0.0002226900000000, -0.0006084300000000 ] - [ 0.0000015700000000, 0.0003714700000000, -0.0000079800000000 ] - [ -0.0003922100000000, 0.0003598900000000, -0.0006245800000000 ] - [ -0.0007789900000000, -0.0002458200000000, -0.0006293000000000 ] - [ -0.0004951400000000, -0.0009672700000000, 0.0002301000000000 ] - [ 0.0022179500000000, 0.0023775500000000, -0.0033226000000000 ] - [ -0.0000822700000000, -0.0001407200000000, -0.0004528600000000 ] - [ 0.0027654100000000, 0.0026205900000000, -0.0022462400000000 ] - [ -0.0001061100000000, -0.0000710200000000, -0.0003839100000000 ] - [ 0.0000618100000000, -0.0001256400000000, 0.0000437900000000 ] - [ -0.0003086600000000, -0.0004671100000000, 0.0002639800000000 ] - [ -0.1090438200000000, -0.0055698200000000, -0.0309239300000000 ] - [ 0.0002410700000000, 0.0004201100000000, 0.0001444400000000 ] - [ -0.0007762900000000, -0.0007840200000000, -0.0018869500000000 ] - [ 0.0010480600000000, 0.0022374300000000, 0.0006010700000000 ] - [ 0.0027726800000000, -0.0012306000000000, 0.0010164700000000 ] - [ -0.0002469300000000, -0.0002206500000000, 0.0001541200000000 ] - [ 0.0002323000000000, -0.0000500000000000, -0.0003009500000000 ] - [ 0.0022773100000000, 0.0021937500000000, -0.0041141000000000 ] - [ -0.0007377200000000, -0.0013954200000000, -0.0000729000000000 ] - [ 0.0003443200000000, 0.0001247900000000, -0.0000066000000000 ] - [ -0.0000081000000000, -0.0004405100000000, 0.0001132200000000 ] - [ 0.0004363900000000, -0.0002246600000000, 0.0003147400000000 ] - [ -0.0005340400000000, 0.0002161400000000, 0.0002252300000000 ] - [ -0.0000905000000000, 0.0006380000000000, -0.0004120500000000 ] - [ -0.0004547700000000, -0.0009670100000000, 0.0000778400000000 ] - [ 0.0008217100000000, -0.0004459400000000, 0.0000861800000000 ] - [ -0.0003102300000000, 0.0003015700000000, 0.0001166500000000 ] - [ 0.0005810600000000, -0.0002544500000000, -0.0001278200000000 ] - [ 0.0001990600000000, 0.0001138700000000, 0.0001491300000000 ] - [ 0.0000727700000000, -0.0001990300000000, 0.0008887100000000 ] - [ 0.0005626800000000, 0.0002008500000000, 0.0004960300000000 ] - [ 0.0001768500000000, 0.0004099800000000, -0.0002799800000000 ] - [ 0.0002698200000000, 0.0000485200000000, 0.0007793200000000 ] - [ -0.0002494100000000, -0.0008644600000000, 0.0007055100000000 ] - [ -0.0008507700000000, 0.0003820300000000, 0.0005058600000000 ] - [ 0.0009222600000000, -0.0015833900000000, -0.0001786500000000 ] - [ -0.0024595500000000, 0.0023296700000000, -0.0020504700000000 ] - [ 0.0001758300000000, -0.0001996000000000, -0.0001040700000000 ] - [ 0.0008574100000000, 0.0000203500000000, -0.0000972300000000 ] - [ 0.0007557600000000, -0.0022887100000000, -0.0012874600000000 ] - [ -0.0001661700000000, -0.0002566000000000, 0.0006323500000000 ] - [ 0.0002783900000000, 0.0002350800000000, 0.0002081000000000 ] - [ 0.0007029600000000, -0.0002094400000000, 0.0000354900000000 ] - [ 0.0001591900000000, -0.0002239400000000, -0.0000138000000000 ] - [ -0.0003957300000000, -0.0002262200000000, -0.0000378000000000 ] - [ 0.0001058300000000, -0.0001870900000000, 0.0002410800000000 ] - [ -0.0000721100000000, 0.0001237600000000, 0.0000219900000000 ] - [ 0.0005512800000000, 0.0002917600000000, -0.0004764100000000 ] - [ 0.0034948500000000, -0.0032174800000000, 0.0013254600000000 ] - [ 0.0439517900000000, 0.0212878900000000, 0.0387134300000000 ] - [ 0.0011724600000000, 0.0017427500000000, 0.0038226200000000 ] - [ -0.0001084600000000, -0.0003181900000000, -0.0003043200000000 ] - [ 0.0002633100000000, -0.0002672500000000, 0.0002617500000000 ] - [ -0.0000066100000000, 0.0003805400000000, -0.0002922300000000 ] - [ -0.0004675200000000, -0.0007141100000000, 0.0002900500000000 ] - [ -0.0002402300000000, -0.0003406300000000, -0.0004112700000000 ] - [ -0.0002822300000000, -0.0014021600000000, 0.0007580100000000 ] - [ 0.0000133600000000, -0.0001410300000000, 0.0000113700000000 ] - [ 0.0001025300000000, 0.0002421800000000, 0.0002676000000000 ] - [ -0.0004256300000000, 0.0000329200000000, 0.0001698500000000 ] - [ 0.0012785700000000, 0.0000514700000000, -0.0012874600000000 ] - [ 0.0005308400000000, 0.0004086500000000, 0.0000520300000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004679500000000, -0.0002189000000000, -0.0003458900000000 ] - [ -0.0000981900000000, -0.0001272800000000, -0.0003558000000000 ] - [ -0.0045680000000000, -0.0004743800000000, -0.0012623000000000 ] - [ 0.0001008700000000, 0.0001988300000000, -0.0004797800000000 ] - [ -0.0434710500000000, 0.0166647200000000, 0.0001203800000000 ] - [ -0.0000111800000000, -0.0005230700000000, 0.0005661800000000 ] - [ -0.0001838700000000, 0.0002067000000000, 0.0002102400000000 ] - [ 0.0003541900000000, 0.0000426500000000, -0.0000688400000000 ] - [ 0.0001339900000000, -0.0002400300000000, -0.0003350600000000 ] - [ 0.0008635700000000, -0.0007374900000000, -0.0000014200000000 ] - [ 0.0001311700000000, -0.0001104700000000, 0.0003443200000000 ] - [ -0.0014013200000000, -0.0016057500000000, -0.0005829900000000 ] - [ 0.0000177700000000, -0.0001290400000000, -0.0000071900000000 ] - [ -0.0001909000000000, -0.0003479400000000, -0.0006650300000000 ] - [ 0.0002012900000000, 0.0003473300000000, -0.0001683300000000 ] - [ -0.0001721500000000, 0.0000906500000000, -0.0004501100000000 ] - [ -0.0000029100000000, -0.0003715700000000, 0.0001341300000000 ] - [ 0.0006846300000000, -0.0002378600000000, -0.0004364000000000 ] - [ 0.0010640100000000, 0.0001302700000000, -0.0004299500000000 ] - [ 0.0004885600000000, 0.0009607300000000, -0.0002903100000000 ] - [ -0.0024766500000000, -0.0025420800000000, 0.0022422900000000 ] - [ -0.0001657400000000, 0.0003377800000000, -0.0006059100000000 ] - [ -0.0030143000000000, -0.0028152900000000, 0.0018129200000000 ] - [ 0.0001048200000000, 0.0000694800000000, -0.0002612100000000 ] - [ -0.0004083700000000, 0.0005153200000000, -0.0004361800000000 ] - [ -0.0002595900000000, -0.0002093100000000, 0.0001737900000000 ] - [ 0.1060093800000000, 0.0063733000000000, 0.0305971100000000 ] - [ -0.0002339100000000, 0.0004275800000000, -0.0003371400000000 ] - [ 0.0016030700000000, 0.0006595600000000, 0.0023325300000000 ] - [ -0.0005816800000000, -0.0022939100000000, 0.0006242900000000 ] - [ -0.0030760500000000, 0.0008648800000000, 0.0001925900000000 ] - [ -0.0000509200000000, -0.0006129000000000, 0.0002851900000000 ] - [ 0.0002123800000000, -0.0000632000000000, -0.0000551200000000 ] - [ -0.0023664200000000, -0.0019017600000000, 0.0041047000000000 ] - [ 0.0003636000000000, 0.0024501000000000, 0.0001918000000000 ] - [ 0.0003837900000000, 0.0003108100000000, -0.0001813500000000 ] - [ 0.0000199200000000, -0.0004086700000000, -0.0003020600000000 ] - [ -0.0005801000000000, -0.0000439500000000, -0.0002521100000000 ] - [ -0.0004547000000000, 0.0001796600000000, 0.0001696000000000 ] - [ -0.0006721500000000, -0.0002289600000000, 0.0002326800000000 ] - [ 0.0006074200000000, -0.0000673300000000, 0.0003254800000000 ] - [ -0.0009574800000000, 0.0000073600000000, -0.0004417300000000 ] - [ -0.0004608700000000, 0.0005760500000000, 0.0000146800000000 ] - [ -0.0000604000000000, 0.0001445900000000, -0.0002669200000000 ] - [ 0.0000862400000000, 0.0001439800000000, 0.0002540300000000 ] - [ -0.0003418400000000, 0.0005805100000000, 0.0003397900000000 ] - [ -0.0008708000000000, 0.0006336700000000, -0.0000581800000000 ] - [ -0.0003439400000000, 0.0000939300000000, -0.0001116600000000 ] - [ 0.0001920700000000, -0.0000083300000000, 0.0004430200000000 ] - [ -0.0001116200000000, -0.0002399500000000, -0.0005828300000000 ] - [ 0.0002873800000000, 0.0002905500000000, -0.0000705300000000 ] - [ -0.0016542300000000, 0.0011536000000000, -0.0000258700000000 ] - [ 0.0025983100000000, -0.0012692600000000, 0.0024477000000000 ] - [ 0.0001325600000000, 0.0002004700000000, 0.0001708800000000 ] - [ 0.0002791800000000, 0.0002095500000000, 0.0002324200000000 ] - [ -0.0017470300000000, 0.0019124300000000, 0.0017098800000000 ] - [ -0.0000336000000000, -0.0001613100000000, 0.0005920000000000 ] - [ 0.0001680000000000, -0.0001255100000000, -0.0005702300000000 ] - [ 0.0004387100000000, -0.0000170100000000, 0.0000974500000000 ] - [ 0.0003508500000000, 0.0003146900000000, -0.0003716100000000 ] - [ 0.0002409600000000, -0.0000330000000000, 0.0001005500000000 ] - [ -0.0000249600000000, -0.0001883800000000, 0.0001687600000000 ] - [ 0.0001548200000000, 0.0002497700000000, 0.0003868600000000 ] - [ 0.0003147400000000, -0.0001296000000000, 0.0009021800000000 ] - [ -0.0038126700000000, 0.0028036300000000, -0.0016982700000000 ] - [ -0.0431131300000000, -0.0203380300000000, -0.0376729200000000 ] - [ -0.0015218500000000, -0.0018593100000000, -0.0033938300000000 ] - [ -0.0000540200000000, -0.0001768100000000, -0.0000877000000000 ] - [ 0.0000235100000000, 0.0000081700000000, 0.0001487500000000 ] - [ -0.0001192100000000, 0.0000689300000000, -0.0000684100000000 ] - [ -0.0003008600000000, -0.0001565300000000, -0.0001610500000000 ] - [ -0.0000816700000000, 0.0000109300000000, 0.0000514500000000 ] - [ 0.0011292900000000, 0.0007618300000000, -0.0003682500000000 ] - [ -0.0001622500000000, 0.0004115800000000, 0.0000548300000000 ] - [ 0.0002006600000000, -0.0002484300000000, -0.0002046200000000 ] - [ 0.0000581200000000, 0.0000838500000000, 0.0002386600000000 ] - [ -0.0005624600000000, -0.0004761000000000, 0.0011079200000000 ] - [ 0.0003072300000000, 0.0002483300000000, 0.0003430600000000 ]- atom: 27 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0004011600000000, -0.0001195900000000, 0.0000577800000000 ] - [ -0.0000218800000000, -0.0001836500000000, -0.0002675300000000 ] - [ -0.0028334200000000, -0.0011987000000000, 0.0011456800000000 ] - [ -0.0003711900000000, 0.0002474900000000, -0.0002783900000000 ] - [ -0.0311510700000000, 0.0192925800000000, 0.0002276000000000 ] - [ -0.0002126900000000, -0.0004182600000000, 0.0004494200000000 ] - [ -0.0006854800000000, 0.0001036600000000, 0.0002119700000000 ] - [ 0.0003034700000000, 0.0000849800000000, -0.0006386900000000 ] - [ 0.0000472700000000, -0.0000699600000000, -0.0001741200000000 ] - [ 0.0003963700000000, -0.0004911300000000, -0.0000699300000000 ] - [ 0.0001535400000000, -0.0001684000000000, 0.0002297800000000 ] - [ -0.0010918000000000, -0.0011887200000000, -0.0006539700000000 ] - [ 0.0001874600000000, -0.0001553200000000, 0.0000746800000000 ] - [ -0.0001328300000000, -0.0001462600000000, -0.0005471500000000 ] - [ -0.0000946100000000, 0.0003434600000000, -0.0000414100000000 ] - [ -0.0002715800000000, 0.0002035300000000, -0.0005211800000000 ] - [ 0.0002778400000000, -0.0004002300000000, 0.0001750700000000 ] - [ 0.0006405800000000, -0.0001958900000000, -0.0003635700000000 ] - [ 0.0008611300000000, 0.0001017400000000, -0.0004447400000000 ] - [ -0.0000601600000000, 0.0004434600000000, -0.0000152100000000 ] - [ 0.0005664000000000, 0.0027051800000000, -0.0036753400000000 ] - [ -0.0003152900000000, -0.0000223300000000, -0.0004972600000000 ] - [ 0.0015207400000000, 0.0007834100000000, -0.0017328100000000 ] - [ -0.0000462300000000, -0.0000192400000000, -0.0002753800000000 ] - [ -0.0004993600000000, 0.0004107700000000, -0.0003321800000000 ] - [ -0.0003106000000000, -0.0002091100000000, 0.0002111000000000 ] - [ 0.0478500200000000, -0.0314257700000000, 0.0086223200000000 ] - [ -0.0000618000000000, 0.0005566100000000, -0.0001709600000000 ] - [ -0.0011940700000000, 0.0030251000000000, 0.0042249200000000 ] - [ 0.0003293000000000, 0.0005732400000000, 0.0010024800000000 ] - [ -0.0010406200000000, 0.0002259000000000, 0.0003751500000000 ] - [ -0.0001149700000000, -0.0004752000000000, 0.0002567700000000 ] - [ 0.0002120000000000, -0.0000583400000000, -0.0001355300000000 ] - [ -0.0010701900000000, -0.0017986100000000, 0.0036721700000000 ] - [ -0.0008286000000000, 0.0029641100000000, 0.0002244800000000 ] - [ 0.0004689300000000, 0.0003119100000000, -0.0001023100000000 ] - [ 0.0000463200000000, -0.0003596800000000, -0.0002605400000000 ] - [ -0.0002375500000000, -0.0001207100000000, -0.0001233900000000 ] - [ -0.0001691200000000, 0.0004176600000000, 0.0001312700000000 ] - [ -0.0002674200000000, -0.0000379900000000, 0.0007390500000000 ] - [ 0.0000833500000000, -0.0003462300000000, 0.0001439800000000 ] - [ -0.0004856100000000, -0.0000711500000000, -0.0002792300000000 ] - [ -0.0003968000000000, 0.0004728400000000, 0.0000200800000000 ] - [ 0.0001485000000000, 0.0001058100000000, -0.0001644600000000 ] - [ 0.0000169700000000, 0.0001658800000000, 0.0004971600000000 ] - [ -0.0000385900000000, 0.0006484500000000, 0.0001810100000000 ] - [ -0.0005038100000000, 0.0005244100000000, -0.0001821100000000 ] - [ -0.0000931200000000, 0.0005731300000000, -0.0000517400000000 ] - [ 0.0001789500000000, 0.0000363800000000, 0.0005390100000000 ] - [ -0.0001910200000000, -0.0005826200000000, -0.0004722900000000 ] - [ -0.0000128000000000, 0.0002759100000000, 0.0001169800000000 ] - [ -0.0030409300000000, 0.0025834400000000, -0.0023343200000000 ] - [ -0.0000149000000000, 0.0006706300000000, -0.0001162800000000 ] - [ 0.0001478500000000, 0.0002292500000000, 0.0000837800000000 ] - [ 0.0003897500000000, 0.0001751600000000, 0.0001101900000000 ] - [ -0.0009892500000000, 0.0009502300000000, 0.0008957900000000 ] - [ -0.0000252900000000, -0.0000922300000000, 0.0006396100000000 ] - [ 0.0001494600000000, 0.0000856200000000, -0.0002560500000000 ] - [ 0.0004721900000000, -0.0001022700000000, 0.0000677600000000 ] - [ 0.0007412800000000, 0.0007861200000000, -0.0006724300000000 ] - [ 0.0002649300000000, 0.0000103300000000, -0.0007197200000000 ] - [ 0.0000036200000000, -0.0001936100000000, 0.0002028300000000 ] - [ -0.0000035300000000, 0.0001404200000000, 0.0003033300000000 ] - [ 0.0007472300000000, -0.0001013500000000, 0.0005945400000000 ] - [ -0.0024290600000000, 0.0005387700000000, -0.0003507100000000 ] - [ -0.0036774500000000, -0.0007995000000000, -0.0090526800000000 ] - [ -0.0020833400000000, -0.0004595300000000, -0.0025950600000000 ] - [ -0.0000535800000000, -0.0001810300000000, -0.0001416800000000 ] - [ 0.0000561200000000, -0.0000778700000000, 0.0002473000000000 ] - [ -0.0001621000000000, -0.0002321500000000, 0.0001017200000000 ] - [ -0.0002221100000000, -0.0003934000000000, 0.0000077400000000 ] - [ -0.0001479000000000, -0.0000732800000000, -0.0003068100000000 ] - [ 0.0005885100000000, -0.0001464700000000, 0.0000484100000000 ] - [ -0.0002663600000000, 0.0002184200000000, 0.0000194900000000 ] - [ 0.0002562900000000, 0.0003301000000000, 0.0001308700000000 ] - [ -0.0000749800000000, 0.0001631700000000, 0.0003973600000000 ] - [ -0.0008023600000000, 0.0003221300000000, 0.0012803800000000 ] - [ 0.0002899000000000, 0.0003144100000000, 0.0003561600000000 ]- atom: 27 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0000965600000000, 0.0004042800000000, 0.0002743300000000 ] - [ -0.0000574500000000, -0.0001039800000000, -0.0005382300000000 ] - [ 0.0023569100000000, 0.0015036800000000, -0.0008142500000000 ] - [ 0.0001740000000000, -0.0000212200000000, -0.0005275800000000 ] - [ 0.0323574500000000, -0.0199659300000000, -0.0011009500000000 ] - [ 0.0001869700000000, -0.0001494500000000, -0.0001137400000000 ] - [ 0.0006751700000000, 0.0004738700000000, 0.0001166300000000 ] - [ -0.0004037800000000, 0.0001986100000000, -0.0001726300000000 ] - [ 0.0002432900000000, 0.0001288700000000, -0.0006358500000000 ] - [ -0.0001108900000000, 0.0004304700000000, -0.0007328600000000 ] - [ 0.0003429300000000, -0.0001209600000000, 0.0001002000000000 ] - [ 0.0006010800000000, 0.0009268100000000, 0.0009855200000000 ] - [ -0.0001865200000000, 0.0001560000000000, -0.0001349000000000 ] - [ 0.0000843300000000, -0.0001697200000000, -0.0005108800000000 ] - [ 0.0000922700000000, -0.0003451900000000, 0.0001707300000000 ] - [ 0.0002195300000000, 0.0001060600000000, -0.0005378100000000 ] - [ -0.0002802900000000, 0.0004040200000000, -0.0000483300000000 ] - [ -0.0003429100000000, 0.0003122400000000, -0.0006964700000000 ] - [ -0.0005691100000000, -0.0002171500000000, -0.0006137600000000 ] - [ 0.0000578900000000, -0.0004465300000000, -0.0000469200000000 ] - [ -0.0007602900000000, -0.0028438800000000, 0.0025431300000000 ] - [ 0.0000686200000000, 0.0002167300000000, -0.0005604600000000 ] - [ -0.0015284300000000, -0.0007675200000000, 0.0010852300000000 ] - [ 0.0000465700000000, 0.0000168300000000, -0.0003693100000000 ] - [ 0.0001490000000000, -0.0000165400000000, -0.0000637700000000 ] - [ -0.0002591200000000, -0.0004657600000000, 0.0002283000000000 ] - [ -0.0493288700000000, 0.0323063400000000, -0.0070722200000000 ] - [ 0.0000794600000000, 0.0002942200000000, -0.0000138300000000 ] - [ 0.0020350300000000, -0.0032261400000000, -0.0038669300000000 ] - [ 0.0001406000000000, -0.0005982800000000, 0.0002235000000000 ] - [ 0.0007783700000000, -0.0006055900000000, 0.0008488600000000 ] - [ -0.0001849000000000, -0.0003542400000000, 0.0001825500000000 ] - [ 0.0002337300000000, -0.0000550100000000, -0.0002235500000000 ] - [ 0.0009289500000000, 0.0020805300000000, -0.0036489100000000 ] - [ 0.0004607300000000, -0.0018863000000000, -0.0000854400000000 ] - [ 0.0002605700000000, 0.0001217000000000, -0.0000847700000000 ] - [ -0.0000339900000000, -0.0004869900000000, 0.0000729600000000 ] - [ 0.0000924700000000, -0.0001476800000000, 0.0001856900000000 ] - [ -0.0008149500000000, -0.0000187000000000, 0.0002644700000000 ] - [ -0.0004929900000000, 0.0004339700000000, -0.0009197600000000 ] - [ 0.0000840400000000, -0.0006947000000000, 0.0002370300000000 ] - [ 0.0003593700000000, -0.0003716300000000, -0.0000779000000000 ] - [ -0.0003730200000000, 0.0004037600000000, 0.0001131000000000 ] - [ 0.0003694600000000, -0.0002146600000000, -0.0002299200000000 ] - [ 0.0002669100000000, 0.0000920000000000, -0.0000878300000000 ] - [ -0.0002243000000000, -0.0002634100000000, 0.0010428900000000 ] - [ 0.0001997000000000, 0.0003078700000000, 0.0006172800000000 ] - [ -0.0000699200000000, -0.0000789300000000, -0.0003460800000000 ] - [ 0.0002812300000000, 0.0000056000000000, 0.0006855800000000 ] - [ -0.0001679800000000, -0.0005244200000000, 0.0005958700000000 ] - [ -0.0005544600000000, 0.0003966400000000, 0.0003193100000000 ] - [ 0.0023797500000000, -0.0030985700000000, 0.0022116600000000 ] - [ 0.0001418700000000, 0.0003834400000000, 0.0004881500000000 ] - [ 0.0001605900000000, -0.0002305800000000, -0.0000194700000000 ] - [ 0.0007496800000000, 0.0000543900000000, 0.0000247600000000 ] - [ 0.0000045200000000, -0.0013451500000000, -0.0005019500000000 ] - [ -0.0001737700000000, -0.0003302900000000, 0.0005869800000000 ] - [ 0.0002992500000000, 0.0000259600000000, -0.0000969700000000 ] - [ 0.0006658900000000, -0.0001255800000000, 0.0000634200000000 ] - [ -0.0002217700000000, -0.0006822100000000, 0.0002798400000000 ] - [ -0.0004252000000000, -0.0002681200000000, 0.0007856800000000 ] - [ 0.0000772500000000, -0.0001829600000000, 0.0002080000000000 ] - [ 0.0000846600000000, 0.0002377000000000, 0.0001067500000000 ] - [ 0.0001232600000000, 0.0002645100000000, -0.0001546400000000 ] - [ 0.0020797500000000, -0.0009418700000000, -0.0000403100000000 ] - [ 0.0031286600000000, 0.0011423200000000, 0.0085133000000000 ] - [ 0.0017510100000000, 0.0003436300000000, 0.0030370800000000 ] - [ -0.0001089700000000, -0.0003168400000000, -0.0002516500000000 ] - [ 0.0002298100000000, -0.0001833400000000, 0.0001649400000000 ] - [ 0.0000353600000000, 0.0006732400000000, -0.0004567300000000 ] - [ -0.0005410500000000, -0.0004863400000000, 0.0001238700000000 ] - [ -0.0001708400000000, -0.0002602900000000, -0.0000448200000000 ] - [ 0.0002365400000000, -0.0005187400000000, 0.0003524900000000 ] - [ 0.0001176500000000, 0.0000490900000000, 0.0000492000000000 ] - [ 0.0000475900000000, -0.0003312100000000, -0.0000628800000000 ] - [ -0.0002948900000000, -0.0000482400000000, 0.0000105300000000 ] - [ 0.0014977400000000, -0.0007292800000000, -0.0014341400000000 ] - [ 0.0005466200000000, 0.0003447400000000, 0.0000395900000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002484300000000, 0.0000417700000000, 0.0003831200000000 ] - [ -0.0000368800000000, -0.0001115900000000, -0.0004330800000000 ] - [ 0.0022424000000000, 0.0018253800000000, 0.0009572800000000 ] - [ 0.0003959200000000, 0.0001033700000000, -0.0012025300000000 ] - [ -0.0014735500000000, 0.0007616600000000, 0.0054263600000000 ] - [ 0.0000087700000000, -0.0005081600000000, 0.0006158500000000 ] - [ 0.0003923400000000, 0.0004706300000000, -0.0000678600000000 ] - [ -0.0002940100000000, 0.0002941200000000, -0.0003040900000000 ] - [ 0.0001448000000000, 0.0002200800000000, -0.0005978100000000 ] - [ 0.0002411500000000, 0.0001284000000000, -0.0003657300000000 ] - [ 0.0003491800000000, -0.0001863300000000, -0.0000016100000000 ] - [ -0.0013286700000000, -0.0004926900000000, -0.0003654900000000 ] - [ -0.0001437300000000, 0.0000513700000000, -0.0002031400000000 ] - [ -0.0001421600000000, -0.0001577600000000, -0.0003816600000000 ] - [ 0.0001632300000000, 0.0000309700000000, -0.0002501000000000 ] - [ 0.0002323300000000, 0.0002489200000000, -0.0006131000000000 ] - [ -0.0001154500000000, 0.0001548000000000, 0.0002020000000000 ] - [ -0.0004624300000000, 0.0003616900000000, -0.0005948200000000 ] - [ 0.0003687500000000, -0.0001144900000000, -0.0005133600000000 ] - [ 0.0008202800000000, 0.0000942000000000, 0.0005238800000000 ] - [ -0.0021594900000000, -0.0035823900000000, 0.0029524100000000 ] - [ 0.0000282800000000, 0.0002908900000000, -0.0004903900000000 ] - [ -0.0048638000000000, -0.0036841000000000, 0.0032370600000000 ] - [ 0.0002085200000000, 0.0000449800000000, -0.0003268200000000 ] - [ -0.0001634200000000, 0.0000756400000000, 0.0001009400000000 ] - [ -0.0002453600000000, -0.0003344200000000, 0.0001919900000000 ] - [ -0.0314509400000000, -0.0087635600000000, -0.0646887200000000 ] - [ -0.0001769500000000, 0.0003920200000000, -0.0001662800000000 ] - [ -0.0028758900000000, 0.0021044100000000, 0.0015730600000000 ] - [ -0.0000010600000000, -0.0003442100000000, 0.0002075100000000 ] - [ -0.0004986800000000, -0.0004247300000000, 0.0002074300000000 ] - [ -0.0001108900000000, -0.0004836700000000, 0.0002710800000000 ] - [ 0.0002332400000000, -0.0001064800000000, -0.0001591600000000 ] - [ -0.0016279100000000, 0.0007604100000000, 0.0018886800000000 ] - [ -0.0007421700000000, 0.0014039500000000, 0.0005987300000000 ] - [ 0.0003244300000000, 0.0000846400000000, 0.0000081000000000 ] - [ -0.0000825100000000, -0.0003472000000000, -0.0001393300000000 ] - [ -0.0001652800000000, -0.0001670300000000, 0.0001562100000000 ] - [ -0.0007240000000000, 0.0000812300000000, 0.0002738000000000 ] - [ -0.0012938900000000, -0.0000061000000000, 0.0011380800000000 ] - [ 0.0006735000000000, 0.0001286100000000, -0.0000807300000000 ] - [ -0.0001810300000000, -0.0000979500000000, 0.0000834800000000 ] - [ -0.0003435500000000, 0.0004467700000000, -0.0000020900000000 ] - [ 0.0001038700000000, -0.0002952700000000, -0.0004236400000000 ] - [ 0.0002304000000000, 0.0001203900000000, 0.0000082800000000 ] - [ 0.0000242900000000, -0.0002139100000000, 0.0010643600000000 ] - [ 0.0000476200000000, 0.0002382800000000, 0.0003419500000000 ] - [ 0.0001700800000000, 0.0003830800000000, -0.0000723500000000 ] - [ 0.0001580600000000, 0.0001690500000000, 0.0005248100000000 ] - [ 0.0008766400000000, -0.0008924200000000, 0.0002015400000000 ] - [ -0.0003125800000000, 0.0004706600000000, 0.0003085200000000 ] - [ -0.0002171900000000, -0.0004265000000000, 0.0009485100000000 ] - [ 0.0025301200000000, -0.0012606800000000, 0.0025358600000000 ] - [ 0.0000902500000000, 0.0000082600000000, 0.0000001200000000 ] - [ 0.0007126900000000, 0.0000760500000000, 0.0001411300000000 ] - [ -0.0016266100000000, 0.0012332900000000, 0.0020525800000000 ] - [ -0.0000801700000000, -0.0002500500000000, 0.0009330600000000 ] - [ 0.0001898700000000, 0.0000281100000000, -0.0000333200000000 ] - [ 0.0006675800000000, -0.0001821100000000, 0.0001298000000000 ] - [ -0.0000177000000000, -0.0005218600000000, 0.0001809700000000 ] - [ -0.0001555100000000, -0.0004797600000000, 0.0007779900000000 ] - [ 0.0000036800000000, -0.0002597700000000, 0.0001986100000000 ] - [ -0.0000539200000000, 0.0001451000000000, -0.0000077500000000 ] - [ 0.0006376500000000, 0.0000886100000000, 0.0014241000000000 ] - [ 0.0033326400000000, -0.0011783400000000, 0.0014684200000000 ] - [ 0.0366414100000000, 0.0114185900000000, 0.0387831800000000 ] - [ 0.0000742900000000, 0.0007649300000000, -0.0003645400000000 ] - [ -0.0001152600000000, -0.0001929200000000, -0.0001002800000000 ] - [ 0.0002153400000000, -0.0000068200000000, 0.0001503600000000 ] - [ 0.0000086000000000, 0.0005402900000000, -0.0003805500000000 ] - [ -0.0003596300000000, -0.0004152000000000, 0.0000778500000000 ] - [ -0.0003081900000000, -0.0002299200000000, -0.0001692600000000 ] - [ 0.0007917300000000, -0.0000775500000000, -0.0001965100000000 ] - [ 0.0001989600000000, 0.0000449100000000, -0.0000080300000000 ] - [ -0.0000122700000000, -0.0005196700000000, 0.0000308800000000 ] - [ -0.0003753000000000, 0.0004777100000000, 0.0002221700000000 ] - [ 0.0001264300000000, 0.0002024700000000, -0.0000385600000000 ] - [ 0.0004303000000000, 0.0003049500000000, 0.0002406000000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002555700000000, 0.0002407800000000, -0.0000522700000000 ] - [ -0.0000472400000000, -0.0001758300000000, -0.0003723500000000 ] - [ -0.0026989000000000, -0.0014934900000000, -0.0006345400000000 ] - [ -0.0005973000000000, 0.0000992100000000, 0.0003643700000000 ] - [ 0.0010399400000000, -0.0008646600000000, -0.0061847900000000 ] - [ -0.0000245200000000, -0.0000632700000000, -0.0002838800000000 ] - [ -0.0004072800000000, 0.0001091300000000, 0.0003975300000000 ] - [ 0.0001945200000000, -0.0000097100000000, -0.0005052900000000 ] - [ 0.0001506000000000, -0.0001604900000000, -0.0002086200000000 ] - [ 0.0000557100000000, -0.0001898800000000, -0.0004457300000000 ] - [ 0.0001531900000000, -0.0000974200000000, 0.0003370500000000 ] - [ 0.0008641700000000, 0.0001846200000000, 0.0006840900000000 ] - [ 0.0001445500000000, -0.0000512200000000, 0.0001425000000000 ] - [ 0.0000958100000000, -0.0001577800000000, -0.0006760100000000 ] - [ -0.0001640900000000, -0.0000298700000000, 0.0003785200000000 ] - [ -0.0002805400000000, 0.0000684900000000, -0.0004461900000000 ] - [ 0.0001164700000000, -0.0001511600000000, -0.0000751600000000 ] - [ 0.0007592400000000, -0.0002400600000000, -0.0004675200000000 ] - [ -0.0000735200000000, -0.0000035200000000, -0.0005449300000000 ] - [ -0.0008211900000000, -0.0000934200000000, -0.0005814100000000 ] - [ 0.0019385600000000, 0.0035041600000000, -0.0040740000000000 ] - [ -0.0002781100000000, -0.0000867300000000, -0.0005684900000000 ] - [ 0.0046728100000000, 0.0035757300000000, -0.0037920800000000 ] - [ -0.0002178500000000, -0.0000504300000000, -0.0003229600000000 ] - [ -0.0001972400000000, 0.0003242100000000, -0.0004974300000000 ] - [ -0.0003258800000000, -0.0003416900000000, 0.0002487400000000 ] - [ 0.0300696100000000, 0.0086307600000000, 0.0647292900000000 ] - [ 0.0001909000000000, 0.0004537700000000, -0.0000209700000000 ] - [ 0.0037768000000000, -0.0022881200000000, -0.0011258000000000 ] - [ 0.0004739400000000, 0.0003324000000000, 0.0010222700000000 ] - [ 0.0002557100000000, 0.0000376700000000, 0.0010222300000000 ] - [ -0.0001891300000000, -0.0003469200000000, 0.0001666100000000 ] - [ 0.0002124000000000, -0.0000064000000000, -0.0001980300000000 ] - [ 0.0014874800000000, -0.0005003000000000, -0.0018415400000000 ] - [ 0.0003800700000000, -0.0003059000000000, -0.0004598500000000 ] - [ 0.0004057100000000, 0.0003526700000000, -0.0001956700000000 ] - [ 0.0000977800000000, -0.0005039400000000, -0.0000478700000000 ] - [ 0.0000167900000000, -0.0001016400000000, -0.0000901000000000 ] - [ -0.0002564500000000, 0.0003178800000000, 0.0001193700000000 ] - [ 0.0006014600000000, 0.0004537600000000, -0.0013421900000000 ] - [ -0.0005591100000000, -0.0012071300000000, 0.0005128700000000 ] - [ 0.0000568400000000, -0.0003487900000000, -0.0004406400000000 ] - [ -0.0004271800000000, 0.0004297100000000, 0.0001336700000000 ] - [ 0.0004157400000000, 0.0001845800000000, 0.0000283400000000 ] - [ 0.0000522300000000, 0.0001370700000000, 0.0004037900000000 ] - [ -0.0002895500000000, 0.0005999200000000, 0.0001568600000000 ] - [ -0.0003508100000000, 0.0005975100000000, 0.0000983600000000 ] - [ -0.0003348100000000, 0.0001212000000000, -0.0003244600000000 ] - [ 0.0003058200000000, -0.0001337900000000, 0.0007035000000000 ] - [ -0.0012826900000000, -0.0002076100000000, -0.0000591500000000 ] - [ -0.0002535500000000, 0.0002034300000000, 0.0001285300000000 ] - [ -0.0005238000000000, 0.0000108600000000, -0.0011383600000000 ] - [ -0.0023541800000000, 0.0022704400000000, -0.0020819800000000 ] - [ 0.0002183500000000, -0.0000108600000000, 0.0000639000000000 ] - [ 0.0004232400000000, 0.0001533700000000, -0.0000108700000000 ] - [ 0.0006210900000000, -0.0016168100000000, -0.0016330700000000 ] - [ -0.0001201600000000, -0.0001670700000000, 0.0002905100000000 ] - [ 0.0002569800000000, 0.0000841300000000, -0.0003208000000000 ] - [ 0.0004788800000000, -0.0000461000000000, 0.0000020600000000 ] - [ 0.0005403600000000, 0.0006343700000000, -0.0005774200000000 ] - [ -0.0000021800000000, 0.0002132700000000, -0.0006909500000000 ] - [ 0.0000769100000000, -0.0001145500000000, 0.0002111100000000 ] - [ 0.0001355500000000, 0.0002290500000000, 0.0004172900000000 ] - [ 0.0002276800000000, 0.0000647400000000, -0.0009875400000000 ] - [ -0.0036242400000000, 0.0007651900000000, -0.0018586500000000 ] - [ -0.0355577000000000, -0.0106441400000000, -0.0381247400000000 ] - [ -0.0004333600000000, -0.0008796300000000, 0.0007710500000000 ] - [ -0.0000487100000000, -0.0003062900000000, -0.0002938900000000 ] - [ 0.0000706300000000, -0.0002521700000000, 0.0002604200000000 ] - [ -0.0001360600000000, -0.0001011500000000, 0.0000268300000000 ] - [ -0.0004094600000000, -0.0004624900000000, 0.0000532100000000 ] - [ -0.0000157800000000, -0.0000961400000000, -0.0001743500000000 ] - [ 0.0000382100000000, -0.0005822200000000, 0.0005940600000000 ] - [ -0.0003497400000000, 0.0002242200000000, 0.0000732900000000 ] - [ 0.0003185400000000, 0.0005230800000000, 0.0000359200000000 ] - [ 0.0000056200000000, -0.0003606200000000, 0.0001925700000000 ] - [ 0.0005942000000000, -0.0006312800000000, -0.0001511400000000 ] - [ 0.0004056700000000, 0.0003512800000000, 0.0001530400000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0113622700000000, -0.0182647500000000, 0.0152140800000000 ] - [ -0.0000523200000000, -0.0001710900000000, 0.0000793200000000 ] - [ -0.0002641900000000, 0.0001521200000000, 0.0002369300000000 ] - [ -0.0002120500000000, 0.0003114800000000, -0.0001884700000000 ] - [ 0.0001847700000000, -0.0002815200000000, -0.0007448100000000 ] - [ -0.0001560300000000, 0.0000288900000000, 0.0000304300000000 ] - [ 0.0011950700000000, -0.0008117100000000, 0.0026788400000000 ] - [ 0.0033369900000000, -0.0041709000000000, -0.0037053600000000 ] - [ 0.0005706600000000, -0.0004499200000000, 0.0008528800000000 ] - [ -0.0001146500000000, 0.0004652400000000, -0.0008089600000000 ] - [ 0.0002990500000000, -0.0000561600000000, 0.0001348600000000 ] - [ -0.0003236200000000, -0.0000934800000000, 0.0002257900000000 ] - [ 0.0001449800000000, -0.0000432600000000, 0.0002247900000000 ] - [ 0.0002331700000000, -0.0001631300000000, -0.0005039800000000 ] - [ -0.0001365000000000, 0.0002036100000000, 0.0004228200000000 ] - [ -0.0001712300000000, 0.0002659200000000, -0.0006070500000000 ] - [ -0.0000065400000000, -0.0000835000000000, -0.0005578600000000 ] - [ -0.0016920000000000, 0.0004978500000000, 0.0001009700000000 ] - [ 0.0000397100000000, -0.0005179300000000, -0.0007051600000000 ] - [ -0.0001580300000000, 0.0002301700000000, -0.0001959800000000 ] - [ 0.0000843000000000, 0.0005050500000000, -0.0005917600000000 ] - [ -0.0002973800000000, 0.0000895800000000, -0.0004803300000000 ] - [ 0.0025933200000000, 0.0013002500000000, -0.0013051600000000 ] - [ 0.0002268600000000, -0.0000238200000000, -0.0000728800000000 ] - [ -0.0002222900000000, 0.0001924500000000, -0.0002631900000000 ] - [ -0.0019670300000000, -0.0009651300000000, -0.0026749000000000 ] - [ 0.0001410400000000, 0.0002679200000000, 0.0004264100000000 ] - [ -0.0583900000000000, 0.0131419100000000, -0.0219473300000000 ] - [ 0.0001842300000000, -0.0001815700000000, 0.0004071100000000 ] - [ 0.0040937600000000, -0.0001190800000000, 0.0003255800000000 ] - [ 0.0004359300000000, -0.0006607800000000, 0.0003675500000000 ] - [ 0.0019655500000000, -0.0043556800000000, 0.0000176600000000 ] - [ 0.0000849000000000, -0.0000028700000000, -0.0001511700000000 ] - [ -0.0001464800000000, 0.0000543600000000, 0.0001531700000000 ] - [ 0.0001060300000000, 0.0006779000000000, 0.0000575300000000 ] - [ 0.0010748400000000, 0.0008558600000000, -0.0002153500000000 ] - [ 0.0002482800000000, -0.0005043800000000, -0.0000344400000000 ] - [ 0.0001399400000000, -0.0001011800000000, 0.0002692200000000 ] - [ -0.0002559000000000, 0.0001142200000000, -0.0000879400000000 ] - [ -0.0004885300000000, 0.0002302500000000, 0.0000502900000000 ] - [ 0.0001903300000000, -0.0004561500000000, -0.0000185600000000 ] - [ -0.0004500400000000, -0.0000496000000000, 0.0002861800000000 ] - [ -0.0005037200000000, 0.0018907200000000, -0.0007054500000000 ] - [ 0.0005422800000000, -0.0001544900000000, -0.0001789500000000 ] - [ -0.0007870700000000, 0.0010933800000000, -0.0009498600000000 ] - [ 0.0002462200000000, 0.0005796100000000, 0.0012783000000000 ] - [ -0.0001341100000000, 0.0005465900000000, 0.0002498600000000 ] - [ -0.0005432800000000, -0.0001706500000000, 0.0005630200000000 ] - [ 0.0002606200000000, -0.0000441500000000, 0.0005171200000000 ] - [ -0.0000168200000000, -0.0004169200000000, 0.0000566500000000 ] - [ -0.0002403400000000, 0.0004462800000000, 0.0001533400000000 ] - [ -0.0000928700000000, -0.0004147400000000, -0.0000393400000000 ] - [ 0.0007218600000000, 0.0008888600000000, 0.0003175700000000 ] - [ 0.0002907100000000, 0.0001744600000000, -0.0003732600000000 ] - [ 0.0004960600000000, 0.0000779600000000, -0.0000229500000000 ] - [ -0.0004410400000000, -0.0006664900000000, 0.0004416400000000 ] - [ -0.0001136600000000, -0.0002490200000000, 0.0005226000000000 ] - [ 0.0043365200000000, -0.0015197700000000, 0.0002346500000000 ] - [ 0.0059850200000000, -0.0006393900000000, -0.0001153900000000 ] - [ 0.0013443400000000, 0.0005778400000000, 0.0001313600000000 ] - [ 0.0002580700000000, -0.0002451900000000, -0.0000896400000000 ] - [ 0.0001087500000000, -0.0002448500000000, 0.0002447400000000 ] - [ -0.0013344100000000, 0.0030999200000000, -0.0010940400000000 ] - [ 0.0003968600000000, -0.0000468300000000, 0.0001390500000000 ] - [ -0.0002581600000000, -0.0001275000000000, -0.0001509100000000 ] - [ -0.0001371800000000, 0.0002190400000000, -0.0001379900000000 ] - [ 0.0019787900000000, -0.0014491600000000, 0.0004372600000000 ] - [ 0.0000003100000000, -0.0003568000000000, -0.0003001400000000 ] - [ 0.0002640300000000, -0.0002453600000000, 0.0002054800000000 ] - [ -0.0013978700000000, -0.0001018000000000, -0.0010545100000000 ] - [ -0.0004733900000000, -0.0008904900000000, 0.0004928600000000 ] - [ -0.0001064500000000, -0.0000856000000000, -0.0001281400000000 ] - [ 0.0260238600000000, 0.0113464900000000, 0.0179294200000000 ] - [ -0.0012439100000000, 0.0015567000000000, -0.0017468400000000 ] - [ 0.0006502900000000, -0.0020473600000000, -0.0032009900000000 ] - [ -0.0001979600000000, -0.0000005100000000, 0.0002213400000000 ] - [ 0.0003299700000000, 0.0001713500000000, -0.0005964000000000 ] - [ 0.0003565200000000, 0.0003905200000000, 0.0000468000000000 ]- atom: 28 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0109129500000000, 0.0184880200000000, -0.0147416800000000 ] - [ -0.0000233800000000, -0.0001140900000000, -0.0008891300000000 ] - [ -0.0002258300000000, 0.0001403400000000, 0.0000907000000000 ] - [ 0.0000146300000000, -0.0000921100000000, -0.0006245900000000 ] - [ -0.0003951800000000, 0.0000700700000000, -0.0000593400000000 ] - [ 0.0001441200000000, -0.0005988800000000, 0.0003033300000000 ] - [ -0.0012129800000000, 0.0013753500000000, -0.0023492700000000 ] - [ -0.0032803200000000, 0.0042182100000000, 0.0027044000000000 ] - [ -0.0002728900000000, 0.0004933500000000, -0.0016803000000000 ] - [ 0.0004054500000000, -0.0005239100000000, 0.0000033900000000 ] - [ 0.0002023300000000, -0.0002297200000000, 0.0001975200000000 ] - [ -0.0001659500000000, -0.0002055000000000, 0.0001028000000000 ] - [ -0.0001463600000000, 0.0000438800000000, -0.0002875200000000 ] - [ -0.0002810700000000, -0.0001508700000000, -0.0005542600000000 ] - [ 0.0001382300000000, -0.0002046100000000, -0.0002999300000000 ] - [ 0.0001309200000000, 0.0000471700000000, -0.0004513200000000 ] - [ -0.0000050700000000, 0.0000788200000000, 0.0006907300000000 ] - [ 0.0019645800000000, -0.0003794800000000, -0.0011583900000000 ] - [ 0.0002560500000000, 0.0004026800000000, -0.0003510900000000 ] - [ 0.0001583700000000, -0.0002311200000000, 0.0001379000000000 ] - [ -0.0003345400000000, -0.0007096200000000, -0.0004659200000000 ] - [ 0.0000487500000000, 0.0001091700000000, -0.0005783000000000 ] - [ -0.0025616800000000, -0.0012753700000000, 0.0006625200000000 ] - [ -0.0002287800000000, 0.0000211700000000, -0.0005734400000000 ] - [ -0.0001345300000000, 0.0002045000000000, -0.0001312500000000 ] - [ 0.0014079200000000, 0.0003284000000000, 0.0031656100000000 ] - [ -0.0003333900000000, 0.0001567000000000, 0.0007956800000000 ] - [ 0.0575841300000000, -0.0123407000000000, 0.0208537500000000 ] - [ 0.0006848200000000, 0.0000239900000000, 0.0000270200000000 ] - [ -0.0035373500000000, 0.0000617200000000, 0.0008606900000000 ] - [ -0.0007015800000000, 0.0002731900000000, 0.0008565000000000 ] - [ -0.0022700800000000, 0.0035863600000000, 0.0003854200000000 ] - [ 0.0003608900000000, -0.0001105400000000, -0.0002063500000000 ] - [ -0.0000092000000000, 0.0002132800000000, -0.0000903900000000 ] - [ -0.0004770500000000, 0.0004209000000000, 0.0000735400000000 ] - [ -0.0003446000000000, -0.0004236300000000, 0.0000232100000000 ] - [ -0.0002387700000000, -0.0003446700000000, -0.0001521200000000 ] - [ -0.0002867200000000, -0.0001678800000000, -0.0002051200000000 ] - [ -0.0007359800000000, 0.0002857900000000, 0.0004869300000000 ] - [ -0.0002503000000000, 0.0001827400000000, -0.0002368900000000 ] - [ -0.0000415200000000, -0.0005943700000000, 0.0004152100000000 ] - [ 0.0003221500000000, -0.0003929600000000, -0.0006403700000000 ] - [ -0.0002786200000000, -0.0010465600000000, 0.0008766100000000 ] - [ -0.0000219400000000, 0.0000413600000000, -0.0002187700000000 ] - [ 0.0010946100000000, -0.0008419100000000, 0.0013499300000000 ] - [ -0.0004994300000000, -0.0001930200000000, -0.0000649400000000 ] - [ -0.0001665700000000, 0.0002848800000000, 0.0001886200000000 ] - [ 0.0003976600000000, 0.0006642300000000, -0.0009480200000000 ] - [ 0.0002000900000000, 0.0000841200000000, 0.0007093300000000 ] - [ -0.0003611000000000, -0.0006900300000000, 0.0000763800000000 ] - [ -0.0003267300000000, 0.0002279100000000, 0.0002822900000000 ] - [ -0.0006510400000000, 0.0000043500000000, -0.0001466400000000 ] - [ -0.0005808900000000, 0.0001589400000000, 0.0000735200000000 ] - [ 0.0000115000000000, -0.0001870000000000, 0.0004447400000000 ] - [ 0.0006412000000000, 0.0001490800000000, 0.0001562600000000 ] - [ -0.0005452900000000, 0.0002656200000000, -0.0000490500000000 ] - [ -0.0000850800000000, -0.0001722700000000, 0.0007032100000000 ] - [ -0.0038195700000000, 0.0015706800000000, -0.0005699800000000 ] - [ -0.0048928800000000, 0.0004228500000000, 0.0002718900000000 ] - [ -0.0008538200000000, -0.0004583200000000, -0.0005004300000000 ] - [ -0.0004146100000000, -0.0000173700000000, 0.0001591300000000 ] - [ -0.0000281100000000, -0.0001300000000000, 0.0001661300000000 ] - [ 0.0014368100000000, -0.0026942700000000, 0.0014815900000000 ] - [ 0.0004727100000000, 0.0002046900000000, 0.0002999500000000 ] - [ -0.0000902500000000, -0.0002619900000000, -0.0002435200000000 ] - [ -0.0001851100000000, 0.0001117200000000, -0.0002186100000000 ] - [ -0.0023942500000000, 0.0013689600000000, -0.0000321000000000 ] - [ -0.0001652600000000, -0.0001426100000000, -0.0000932800000000 ] - [ 0.0000205900000000, -0.0000187000000000, 0.0002047000000000 ] - [ 0.0012661000000000, 0.0005433200000000, 0.0007064100000000 ] - [ -0.0002929000000000, 0.0000157700000000, -0.0003632300000000 ] - [ -0.0002149400000000, -0.0002441800000000, -0.0002280200000000 ] - [ -0.0245440400000000, -0.0117127400000000, -0.0166328900000000 ] - [ 0.0010887800000000, -0.0012841300000000, 0.0018139000000000 ] - [ -0.0003389600000000, 0.0020644900000000, 0.0032835800000000 ] - [ -0.0001707300000000, 0.0001191400000000, 0.0001902900000000 ] - [ 0.0003962100000000, -0.0006086700000000, 0.0004116400000000 ] - [ 0.0004805200000000, 0.0002658400000000, 0.0003495100000000 ]- atom: 28 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ -0.0180455100000000, 0.0373840200000000, -0.0252255100000000 ] - [ -0.0001051500000000, -0.0001337700000000, -0.0005282500000000 ] - [ -0.0000663100000000, 0.0001791500000000, -0.0001971300000000 ] - [ -0.0000890400000000, 0.0000734800000000, -0.0004136900000000 ] - [ -0.0003189300000000, 0.0000579900000000, -0.0001550900000000 ] - [ 0.0000485000000000, -0.0002183600000000, 0.0001278700000000 ] - [ -0.0004604800000000, 0.0018136500000000, -0.0007309400000000 ] - [ -0.0129376200000000, 0.0121379200000000, 0.0070701600000000 ] - [ -0.0000945800000000, 0.0008121700000000, 0.0006361800000000 ] - [ 0.0003912200000000, 0.0000599000000000, -0.0005460300000000 ] - [ 0.0002433600000000, -0.0002673500000000, 0.0002210100000000 ] - [ -0.0002588000000000, -0.0001565600000000, 0.0001497500000000 ] - [ -0.0001054300000000, -0.0000081600000000, 0.0000270000000000 ] - [ -0.0002842400000000, -0.0002877800000000, -0.0005472000000000 ] - [ 0.0002328600000000, -0.0003485700000000, -0.0000468300000000 ] - [ 0.0002101100000000, 0.0002530000000000, -0.0005061300000000 ] - [ 0.0011698500000000, 0.0007956900000000, -0.0005735800000000 ] - [ 0.0001413400000000, -0.0002648100000000, -0.0009787500000000 ] - [ 0.0002234100000000, -0.0001865000000000, -0.0004058300000000 ] - [ 0.0002130400000000, -0.0002970800000000, -0.0000891000000000 ] - [ -0.0003257400000000, -0.0003112500000000, -0.0004993700000000 ] - [ 0.0002383700000000, 0.0001033700000000, -0.0005676400000000 ] - [ 0.0000525300000000, -0.0000003600000000, -0.0001876500000000 ] - [ -0.0001151800000000, -0.0000334900000000, -0.0003893300000000 ] - [ -0.0001566100000000, 0.0001748400000000, -0.0001853000000000 ] - [ 0.0002100200000000, -0.0026766700000000, 0.0007887300000000 ] - [ -0.0002200400000000, 0.0003128200000000, 0.0006784500000000 ] - [ 0.0396896000000000, -0.0711302700000000, 0.0189082600000000 ] - [ 0.0005362400000000, -0.0002516000000000, 0.0002515600000000 ] - [ -0.0008711400000000, -0.0000061500000000, 0.0007261500000000 ] - [ 0.0001007500000000, 0.0010163400000000, 0.0003774900000000 ] - [ -0.0007240400000000, -0.0034628700000000, 0.0017972200000000 ] - [ 0.0002343300000000, -0.0000119000000000, -0.0001619000000000 ] - [ 0.0000186900000000, 0.0002612000000000, -0.0000430400000000 ] - [ -0.0001853500000000, 0.0004635400000000, 0.0000298300000000 ] - [ 0.0005816200000000, 0.0011623700000000, 0.0001443900000000 ] - [ -0.0000469300000000, -0.0004547200000000, -0.0000810800000000 ] - [ -0.0001981700000000, -0.0001601300000000, -0.0001254300000000 ] - [ -0.0003565100000000, -0.0006828400000000, -0.0003074600000000 ] - [ -0.0005197400000000, 0.0001997400000000, 0.0000544000000000 ] - [ 0.0000897300000000, -0.0004549600000000, 0.0001041400000000 ] - [ 0.0000156900000000, -0.0003624800000000, -0.0003090500000000 ] - [ 0.0004203500000000, 0.0010059700000000, -0.0021752400000000 ] - [ 0.0000393800000000, -0.0000665800000000, -0.0001934200000000 ] - [ -0.0005865700000000, -0.0002389700000000, 0.0007790000000000 ] - [ -0.0000953100000000, -0.0000962000000000, 0.0008853900000000 ] - [ -0.0001891800000000, 0.0004676300000000, 0.0002867700000000 ] - [ 0.0002427000000000, 0.0028908900000000, -0.0000254200000000 ] - [ 0.0003342700000000, 0.0000576400000000, 0.0005723400000000 ] - [ -0.0000294800000000, -0.0003157000000000, 0.0000185300000000 ] - [ -0.0002852400000000, 0.0003716800000000, 0.0002611400000000 ] - [ -0.0002666300000000, -0.0001859000000000, -0.0005075900000000 ] - [ -0.0002696300000000, 0.0005421400000000, 0.0004464200000000 ] - [ 0.0001016000000000, -0.0000837900000000, 0.0002394200000000 ] - [ 0.0006018100000000, 0.0001299600000000, 0.0000962500000000 ] - [ -0.0004737800000000, -0.0001243800000000, 0.0000823700000000 ] - [ -0.0000784100000000, -0.0001358600000000, 0.0005898800000000 ] - [ -0.0030532900000000, 0.0025715300000000, -0.0005168500000000 ] - [ -0.0002532100000000, 0.0056986300000000, 0.0009319100000000 ] - [ 0.0004202400000000, 0.0001446700000000, -0.0000144300000000 ] - [ -0.0000797500000000, -0.0001487500000000, 0.0002372800000000 ] - [ 0.0000057400000000, -0.0001357100000000, 0.0001960100000000 ] - [ -0.0004005500000000, 0.0079006500000000, -0.0017940100000000 ] - [ 0.0003317500000000, 0.0001351600000000, 0.0002818100000000 ] - [ -0.0000513400000000, -0.0002573700000000, -0.0002684000000000 ] - [ -0.0003209200000000, 0.0002366100000000, -0.0001559100000000 ] - [ -0.0025951100000000, 0.0010896700000000, -0.0000346200000000 ] - [ -0.0000608700000000, -0.0002220000000000, -0.0001786500000000 ] - [ 0.0002355100000000, -0.0000851600000000, 0.0001679400000000 ] - [ 0.0004761500000000, -0.0000401900000000, -0.0002575700000000 ] - [ -0.0003668200000000, -0.0004518900000000, 0.0000574200000000 ] - [ -0.0000895300000000, -0.0001947700000000, -0.0001727400000000 ] - [ -0.0038660900000000, 0.0018594200000000, -0.0006234400000000 ] - [ 0.0015114900000000, -0.0000453600000000, -0.0008025900000000 ] - [ 0.0000131200000000, 0.0024100900000000, 0.0028231600000000 ] - [ -0.0001827800000000, 0.0000529100000000, 0.0002728700000000 ] - [ 0.0002933700000000, -0.0002247800000000, 0.0000274500000000 ] - [ 0.0004112800000000, 0.0003955500000000, 0.0001762400000000 ]- atom: 28 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0190498700000000, -0.0380451500000000, 0.0266480200000000 ] - [ 0.0000266700000000, -0.0001534200000000, -0.0002770200000000 ] - [ -0.0004275700000000, 0.0001125700000000, 0.0005251500000000 ] - [ -0.0001100200000000, 0.0001463700000000, -0.0003969100000000 ] - [ 0.0001080800000000, -0.0002639800000000, -0.0006513300000000 ] - [ -0.0000592700000000, -0.0003563100000000, 0.0002014400000000 ] - [ 0.0004428400000000, -0.0012615500000000, 0.0010350100000000 ] - [ 0.0132411900000000, -0.0123329300000000, -0.0084667200000000 ] - [ 0.0003887700000000, -0.0007687600000000, -0.0014581900000000 ] - [ -0.0001000700000000, -0.0001203000000000, -0.0002661300000000 ] - [ 0.0002587500000000, -0.0000193300000000, 0.0001129700000000 ] - [ -0.0002303500000000, -0.0001418200000000, 0.0001801200000000 ] - [ 0.0001066400000000, 0.0000081000000000, -0.0000877500000000 ] - [ 0.0002340300000000, -0.0000295900000000, -0.0005080600000000 ] - [ -0.0002324800000000, 0.0003492400000000, 0.0001735300000000 ] - [ -0.0002551800000000, 0.0000605000000000, -0.0005524100000000 ] - [ -0.0011762400000000, -0.0007848600000000, 0.0007007900000000 ] - [ 0.0001429800000000, 0.0003731700000000, -0.0000958700000000 ] - [ 0.0000746800000000, 0.0000690300000000, -0.0006499100000000 ] - [ -0.0002079100000000, 0.0002952400000000, 0.0000288700000000 ] - [ 0.0000745100000000, 0.0001094400000000, -0.0005615800000000 ] - [ -0.0004891100000000, 0.0000964600000000, -0.0004898700000000 ] - [ -0.0000603800000000, -0.0000037500000000, -0.0004557700000000 ] - [ 0.0001141300000000, 0.0000308000000000, -0.0002560600000000 ] - [ -0.0002000900000000, 0.0002216900000000, -0.0002105800000000 ] - [ -0.0007999400000000, 0.0020144200000000, -0.0002796300000000 ] - [ 0.0000234200000000, 0.0001097500000000, 0.0005465600000000 ] - [ -0.0403766800000000, 0.0736105900000000, -0.0193613400000000 ] - [ 0.0003317100000000, 0.0000903400000000, 0.0001845200000000 ] - [ 0.0013385700000000, -0.0000327100000000, 0.0004970700000000 ] - [ -0.0003584800000000, -0.0013746100000000, 0.0008454000000000 ] - [ 0.0004537400000000, 0.0026658500000000, -0.0013597800000000 ] - [ 0.0002108300000000, -0.0001009500000000, -0.0001958300000000 ] - [ -0.0001742200000000, 0.0000062900000000, 0.0001057800000000 ] - [ -0.0001852500000000, 0.0006349900000000, 0.0000995400000000 ] - [ 0.0001452600000000, -0.0007285900000000, -0.0003272600000000 ] - [ 0.0000584300000000, -0.0003946000000000, -0.0001066200000000 ] - [ 0.0000486300000000, -0.0001091400000000, 0.0001866700000000 ] - [ -0.0006297100000000, 0.0010820200000000, 0.0007011100000000 ] - [ -0.0002216000000000, 0.0002123600000000, -0.0002389500000000 ] - [ 0.0000599800000000, -0.0005930300000000, 0.0002897900000000 ] - [ -0.0001368200000000, -0.0000752800000000, -0.0000531100000000 ] - [ -0.0011922600000000, -0.0001325800000000, 0.0023116100000000 ] - [ 0.0004812100000000, -0.0000419200000000, -0.0002010600000000 ] - [ 0.0008934000000000, 0.0004906800000000, -0.0003912800000000 ] - [ -0.0001566800000000, 0.0004707200000000, 0.0003322800000000 ] - [ -0.0001101300000000, 0.0003668000000000, 0.0001524900000000 ] - [ -0.0003940800000000, -0.0024272200000000, -0.0003421300000000 ] - [ 0.0001255600000000, -0.0000168700000000, 0.0006531300000000 ] - [ -0.0003452400000000, -0.0007878100000000, 0.0001123800000000 ] - [ -0.0002812400000000, 0.0003031700000000, 0.0001739600000000 ] - [ -0.0004742900000000, -0.0002289300000000, 0.0003200600000000 ] - [ 0.0004133100000000, 0.0005077600000000, -0.0000529800000000 ] - [ 0.0002082400000000, 0.0000826500000000, -0.0001761300000000 ] - [ 0.0005370300000000, 0.0000980600000000, 0.0000367200000000 ] - [ -0.0005139600000000, -0.0002717400000000, 0.0003155400000000 ] - [ -0.0001202700000000, -0.0002852700000000, 0.0006360000000000 ] - [ 0.0035693900000000, -0.0025119900000000, 0.0001835000000000 ] - [ 0.0013207800000000, -0.0059754300000000, -0.0009470900000000 ] - [ 0.0000910100000000, -0.0000155500000000, -0.0003287700000000 ] - [ -0.0000764000000000, -0.0001173200000000, -0.0001718000000000 ] - [ 0.0000746400000000, -0.0002390900000000, 0.0002141400000000 ] - [ 0.0004609500000000, -0.0076198400000000, 0.0022019600000000 ] - [ 0.0005365900000000, 0.0000227500000000, 0.0001572000000000 ] - [ -0.0002928800000000, -0.0001349600000000, -0.0001267500000000 ] - [ -0.0000026000000000, 0.0000934400000000, -0.0002034400000000 ] - [ 0.0021722600000000, -0.0011834700000000, 0.0004349900000000 ] - [ -0.0001032600000000, -0.0002762400000000, -0.0002147100000000 ] - [ 0.0000516400000000, -0.0001724900000000, 0.0002419400000000 ] - [ -0.0006056200000000, 0.0004863800000000, -0.0000832100000000 ] - [ -0.0003983900000000, -0.0004235300000000, 0.0000745600000000 ] - [ -0.0002312100000000, -0.0001343900000000, -0.0001842400000000 ] - [ 0.0045689200000000, -0.0025620900000000, 0.0008482200000000 ] - [ -0.0016817500000000, 0.0003304600000000, 0.0008721300000000 ] - [ 0.0002997300000000, -0.0024214700000000, -0.0027481400000000 ] - [ -0.0001859800000000, 0.0000653200000000, 0.0001393300000000 ] - [ 0.0004344200000000, -0.0002095300000000, -0.0002150700000000 ] - [ 0.0004247800000000, 0.0002630000000000, 0.0002190000000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0172137100000000, -0.0292180300000000, 0.0266561900000000 ] - [ 0.0001304600000000, -0.0001506400000000, -0.0001894500000000 ] - [ -0.0004539800000000, 0.0003331300000000, 0.0002816600000000 ] - [ -0.0001618200000000, 0.0001717200000000, -0.0001068000000000 ] - [ 0.0000309100000000, -0.0001377600000000, -0.0005926500000000 ] - [ -0.0002164200000000, 0.0001708100000000, 0.0003116600000000 ] - [ 0.0001572000000000, 0.0009026900000000, -0.0027417900000000 ] - [ -0.0126253800000000, 0.0030818300000000, 0.0000133000000000 ] - [ 0.0004826800000000, -0.0004725100000000, -0.0027492800000000 ] - [ 0.0001196300000000, 0.0001184200000000, -0.0002981500000000 ] - [ 0.0003308400000000, -0.0003082100000000, 0.0001323700000000 ] - [ -0.0004159200000000, -0.0001374500000000, 0.0000966100000000 ] - [ 0.0001311600000000, -0.0000735700000000, 0.0000276100000000 ] - [ 0.0002343200000000, 0.0001490700000000, -0.0004898100000000 ] - [ 0.0000596800000000, -0.0001015500000000, -0.0000088700000000 ] - [ 0.0001940800000000, 0.0002022200000000, -0.0007470300000000 ] - [ 0.0001658800000000, -0.0003139900000000, 0.0001103300000000 ] - [ -0.0019562500000000, 0.0003191700000000, 0.0012936300000000 ] - [ 0.0002205400000000, -0.0006248600000000, -0.0005361300000000 ] - [ -0.0001556500000000, 0.0001617100000000, 0.0000788700000000 ] - [ -0.0003050000000000, 0.0002036500000000, -0.0005942000000000 ] - [ -0.0001929900000000, -0.0000904400000000, -0.0005004300000000 ] - [ 0.0011401000000000, 0.0008482000000000, -0.0014768000000000 ] - [ -0.0001378800000000, -0.0000858100000000, -0.0003228700000000 ] - [ -0.0001924700000000, 0.0001970800000000, -0.0001934000000000 ] - [ -0.0030585700000000, 0.0011312400000000, 0.0112043900000000 ] - [ 0.0001439900000000, 0.0002560900000000, 0.0005400300000000 ] - [ -0.0222423600000000, 0.0104366100000000, -0.0709454200000000 ] - [ 0.0002329200000000, -0.0003228700000000, 0.0003353300000000 ] - [ -0.0020383900000000, 0.0013872900000000, 0.0016460000000000 ] - [ -0.0002889300000000, -0.0016633800000000, 0.0006665300000000 ] - [ 0.0015684100000000, -0.0048124600000000, 0.0054006200000000 ] - [ 0.0002189000000000, 0.0000383200000000, -0.0002115000000000 ] - [ -0.0000718000000000, 0.0001112200000000, 0.0001425900000000 ] - [ 0.0000924200000000, 0.0006426600000000, 0.0001601800000000 ] - [ 0.0005991200000000, 0.0002117500000000, 0.0000723000000000 ] - [ 0.0000647800000000, -0.0004726000000000, -0.0000073800000000 ] - [ -0.0000546400000000, -0.0000870900000000, 0.0001622400000000 ] - [ -0.0005180400000000, -0.0008608200000000, -0.0004395000000000 ] - [ -0.0006598300000000, 0.0002076000000000, 0.0000928700000000 ] - [ 0.0002798900000000, -0.0003247300000000, -0.0000389600000000 ] - [ -0.0003493100000000, 0.0001092500000000, 0.0002174500000000 ] - [ 0.0000444300000000, 0.0019355400000000, -0.0016641600000000 ] - [ 0.0004478900000000, -0.0003099800000000, -0.0001571600000000 ] - [ -0.0007397300000000, -0.0001534300000000, 0.0008869800000000 ] - [ -0.0006421800000000, 0.0008595300000000, 0.0018437100000000 ] - [ -0.0000673400000000, 0.0006557400000000, 0.0002559900000000 ] - [ 0.0003512800000000, -0.0010699100000000, -0.0012252400000000 ] - [ 0.0002208600000000, 0.0001161900000000, 0.0007155200000000 ] - [ -0.0001274400000000, -0.0004209100000000, -0.0001344900000000 ] - [ -0.0003207300000000, 0.0004366400000000, 0.0001634400000000 ] - [ 0.0000107100000000, -0.0005688200000000, -0.0008949300000000 ] - [ -0.0001935900000000, 0.0005973800000000, 0.0008661500000000 ] - [ -0.0000898500000000, -0.0003745500000000, 0.0000205500000000 ] - [ 0.0004214200000000, 0.0001060500000000, -0.0000057300000000 ] - [ -0.0003577700000000, -0.0005722800000000, 0.0006882400000000 ] - [ 0.0001093100000000, -0.0001377200000000, 0.0005682000000000 ] - [ 0.0010522100000000, -0.0006665000000000, 0.0009856900000000 ] - [ 0.0018426000000000, -0.0018809300000000, 0.0003562000000000 ] - [ 0.0017663500000000, 0.0002290300000000, 0.0006521400000000 ] - [ -0.0000103200000000, 0.0000390200000000, -0.0000205700000000 ] - [ 0.0000003000000000, -0.0001717400000000, 0.0002596100000000 ] - [ -0.0013719800000000, 0.0043161400000000, -0.0020094500000000 ] - [ 0.0005277300000000, 0.0003264400000000, 0.0003207200000000 ] - [ -0.0001242600000000, -0.0002215200000000, -0.0002088100000000 ] - [ -0.0003065300000000, 0.0001548300000000, -0.0003172700000000 ] - [ -0.0001663000000000, -0.0001487200000000, -0.0000061000000000 ] - [ -0.0000297600000000, -0.0002022300000000, -0.0002157900000000 ] - [ 0.0002917000000000, -0.0002135700000000, 0.0000537100000000 ] - [ -0.0000105300000000, 0.0000648900000000, 0.0007131800000000 ] - [ -0.0003835500000000, -0.0008557000000000, 0.0006005200000000 ] - [ -0.0000401400000000, -0.0001089000000000, -0.0001366200000000 ] - [ 0.0193101400000000, 0.0156469900000000, 0.0228512500000000 ] - [ -0.0002084100000000, -0.0003135300000000, 0.0036331400000000 ] - [ 0.0009117600000000, 0.0012955700000000, 0.0045671400000000 ] - [ -0.0001632000000000, 0.0000214400000000, 0.0002906100000000 ] - [ -0.0000484300000000, -0.0000428200000000, -0.0008950900000000 ] - [ 0.0003773700000000, 0.0004994300000000, 0.0001463500000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0161856100000000, 0.0288301100000000, -0.0256850100000000 ] - [ -0.0002078500000000, -0.0001410200000000, -0.0006121000000000 ] - [ -0.0000472900000000, -0.0000373800000000, 0.0000535600000000 ] - [ -0.0000391200000000, 0.0000479900000000, -0.0006991700000000 ] - [ -0.0002390100000000, -0.0000775400000000, -0.0002198400000000 ] - [ 0.0002047500000000, -0.0007458200000000, 0.0000207200000000 ] - [ -0.0001805100000000, -0.0003247600000000, 0.0030944000000000 ] - [ 0.0127233900000000, -0.0030943700000000, -0.0009827000000000 ] - [ -0.0002034100000000, 0.0005251400000000, 0.0019316800000000 ] - [ 0.0001696300000000, -0.0001752100000000, -0.0005160900000000 ] - [ 0.0001700400000000, 0.0000257000000000, 0.0002014900000000 ] - [ -0.0000741500000000, -0.0001637500000000, 0.0002318200000000 ] - [ -0.0001255600000000, 0.0000731400000000, -0.0000869100000000 ] - [ -0.0002790500000000, -0.0004619000000000, -0.0005670500000000 ] - [ -0.0000612500000000, 0.0001064700000000, 0.0001321600000000 ] - [ -0.0002472700000000, 0.0001138300000000, -0.0003120100000000 ] - [ -0.0001956100000000, 0.0002994200000000, 0.0000330300000000 ] - [ 0.0022389900000000, -0.0001938800000000, -0.0023156300000000 ] - [ 0.0000760900000000, 0.0005114400000000, -0.0005221800000000 ] - [ 0.0001553000000000, -0.0001608300000000, -0.0001393900000000 ] - [ 0.0000567700000000, -0.0003996000000000, -0.0004654700000000 ] - [ -0.0000605500000000, 0.0002895800000000, -0.0005573500000000 ] - [ -0.0011435000000000, -0.0008516600000000, 0.0008357800000000 ] - [ 0.0001317300000000, 0.0000799300000000, -0.0003245500000000 ] - [ -0.0001646300000000, 0.0002003900000000, -0.0002014100000000 ] - [ 0.0025732300000000, -0.0018539200000000, -0.0110799500000000 ] - [ -0.0003372500000000, 0.0001593900000000, 0.0006863200000000 ] - [ 0.0205698800000000, -0.0090355200000000, 0.0697273300000000 ] - [ 0.0006316200000000, 0.0001735500000000, 0.0000972200000000 ] - [ 0.0025065600000000, -0.0014134000000000, -0.0004395600000000 ] - [ 0.0000300000000000, 0.0012867800000000, 0.0005537900000000 ] - [ -0.0018771400000000, 0.0040443900000000, -0.0049873500000000 ] - [ 0.0002273000000000, -0.0001510400000000, -0.0001488600000000 ] - [ -0.0000859200000000, 0.0001544500000000, -0.0000766100000000 ] - [ -0.0004585500000000, 0.0004566300000000, -0.0000238900000000 ] - [ 0.0001271500000000, 0.0002148600000000, -0.0002752900000000 ] - [ -0.0000528700000000, -0.0003751700000000, -0.0001794700000000 ] - [ -0.0000893300000000, -0.0001828300000000, -0.0000953600000000 ] - [ -0.0004614200000000, 0.0012743400000000, 0.0008513700000000 ] - [ -0.0000789000000000, 0.0002040700000000, -0.0002793100000000 ] - [ -0.0001302900000000, -0.0007284800000000, 0.0004339500000000 ] - [ 0.0002204300000000, -0.0005531400000000, -0.0005706500000000 ] - [ -0.0008069100000000, -0.0010803000000000, 0.0018043800000000 ] - [ 0.0000737600000000, 0.0001992600000000, -0.0002363600000000 ] - [ 0.0010231900000000, 0.0004086200000000, -0.0004885600000000 ] - [ 0.0003718200000000, -0.0004706200000000, -0.0006352500000000 ] - [ -0.0002350500000000, 0.0001724900000000, 0.0001824800000000 ] - [ -0.0005206600000000, 0.0015331000000000, 0.0008390500000000 ] - [ 0.0002379100000000, -0.0000750700000000, 0.0005121100000000 ] - [ -0.0002510300000000, -0.0006870000000000, 0.0002660000000000 ] - [ -0.0002484800000000, 0.0002357600000000, 0.0002736500000000 ] - [ -0.0007544200000000, 0.0001531700000000, 0.0007111000000000 ] - [ 0.0003379800000000, 0.0004499900000000, -0.0004723000000000 ] - [ 0.0004014800000000, 0.0003793600000000, 0.0000362800000000 ] - [ 0.0007161900000000, 0.0001234200000000, 0.0001370500000000 ] - [ -0.0006299500000000, 0.0001720100000000, -0.0002953000000000 ] - [ -0.0003057600000000, -0.0002830100000000, 0.0006587600000000 ] - [ -0.0006376200000000, 0.0007688000000000, -0.0013209900000000 ] - [ -0.0007217400000000, 0.0016056400000000, -0.0003537100000000 ] - [ -0.0012628600000000, -0.0001171700000000, -0.0010387700000000 ] - [ -0.0001430300000000, -0.0003079800000000, 0.0000802700000000 ] - [ 0.0000803500000000, -0.0002024400000000, 0.0001519100000000 ] - [ 0.0014270600000000, -0.0039198300000000, 0.0023971700000000 ] - [ 0.0003431800000000, -0.0001684700000000, 0.0001174200000000 ] - [ -0.0002244600000000, -0.0001711900000000, -0.0001818800000000 ] - [ -0.0000152200000000, 0.0001767000000000, -0.0000400300000000 ] - [ -0.0001876500000000, 0.0000256000000000, 0.0004158800000000 ] - [ -0.0001349900000000, -0.0002982700000000, -0.0001800900000000 ] - [ -0.0000060100000000, -0.0000446400000000, 0.0003557100000000 ] - [ -0.0001091800000000, 0.0003811000000000, -0.0010721200000000 ] - [ -0.0003836600000000, -0.0000176500000000, -0.0004719600000000 ] - [ -0.0002807900000000, -0.0002200900000000, -0.0002219600000000 ] - [ -0.0174144900000000, -0.0158055000000000, -0.0214956600000000 ] - [ 0.0000530800000000, 0.0005546400000000, -0.0035080200000000 ] - [ -0.0006128600000000, -0.0012774200000000, -0.0045289900000000 ] - [ -0.0002042000000000, 0.0000959600000000, 0.0001203500000000 ] - [ 0.0007789800000000, -0.0003966900000000, 0.0007109800000000 ] - [ 0.0004591800000000, 0.0001573700000000, 0.0002499500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001583700000000, 0.0002073200000000, 0.0001482400000000 ] - [ 0.0337066100000000, 0.0020417900000000, 0.0229807100000000 ] - [ -0.0002438300000000, 0.0001732000000000, 0.0002941300000000 ] - [ -0.0000819900000000, -0.0000844300000000, -0.0002682000000000 ] - [ -0.0000974900000000, -0.0000081700000000, -0.0005351800000000 ] - [ 0.0003720200000000, -0.0000701500000000, -0.0015957200000000 ] - [ 0.0008897600000000, 0.0008785900000000, 0.0007913100000000 ] - [ 0.0000871800000000, 0.0002265400000000, -0.0004516800000000 ] - [ 0.0000231400000000, -0.0001074600000000, -0.0002226000000000 ] - [ 0.0010909200000000, 0.0000915900000000, -0.0001043000000000 ] - [ 0.0206543700000000, 0.0105955800000000, -0.0086535400000000 ] - [ -0.0002859500000000, -0.0004905300000000, 0.0000692000000000 ] - [ -0.0005127600000000, -0.0013241000000000, 0.0000869200000000 ] - [ -0.0001540700000000, -0.0003658300000000, -0.0003143700000000 ] - [ -0.0001925300000000, 0.0000456300000000, 0.0001134700000000 ] - [ 0.0007670300000000, 0.0000990400000000, -0.0007146900000000 ] - [ 0.0000737800000000, 0.0002146400000000, -0.0000514800000000 ] - [ -0.0000516500000000, -0.0003148100000000, -0.0004882700000000 ] - [ 0.0000969600000000, -0.0003448600000000, -0.0005254800000000 ] - [ -0.0003225200000000, -0.0000060500000000, 0.0000375600000000 ] - [ -0.0003023300000000, -0.0001442300000000, -0.0007093400000000 ] - [ -0.0001751600000000, 0.0003861200000000, -0.0004626500000000 ] - [ 0.0000456900000000, -0.0000255100000000, -0.0003113800000000 ] - [ 0.0000554300000000, -0.0003412800000000, -0.0000662500000000 ] - [ -0.0003203100000000, 0.0005306900000000, -0.0000194200000000 ] - [ -0.0002753800000000, -0.0002394500000000, 0.0002057300000000 ] - [ -0.0000867700000000, 0.0002028500000000, 0.0006229000000000 ] - [ -0.0001309400000000, 0.0003584400000000, -0.0000978800000000 ] - [ 0.0005365800000000, -0.0001287200000000, 0.0002594800000000 ] - [ -0.0001087200000000, 0.0000551900000000, 0.0008534100000000 ] - [ -0.0002398200000000, -0.0000301400000000, 0.0007455800000000 ] - [ -0.0001300300000000, -0.0003854300000000, 0.0001985800000000 ] - [ -0.0698676700000000, -0.0091825800000000, -0.0120292400000000 ] - [ -0.0000644800000000, 0.0002288500000000, 0.0001930900000000 ] - [ -0.0003011000000000, 0.0005783500000000, 0.0000700500000000 ] - [ 0.0005071000000000, 0.0003384400000000, -0.0000286200000000 ] - [ 0.0040492400000000, 0.0010285700000000, 0.0007392000000000 ] - [ 0.0015449600000000, -0.0013348800000000, -0.0025142700000000 ] - [ -0.0006580300000000, 0.0002212400000000, 0.0000121100000000 ] - [ -0.0005004500000000, 0.0002260600000000, -0.0002336600000000 ] - [ 0.0001257600000000, -0.0004572800000000, 0.0002004100000000 ] - [ 0.0000966300000000, -0.0003868100000000, 0.0004529900000000 ] - [ -0.0004189900000000, 0.0003259100000000, -0.0000010100000000 ] - [ 0.0000198600000000, -0.0000068500000000, -0.0001261300000000 ] - [ 0.0006539700000000, 0.0009673900000000, 0.0006402300000000 ] - [ 0.0000350300000000, 0.0003823500000000, 0.0005651400000000 ] - [ -0.0015254900000000, 0.0009096100000000, -0.0005461400000000 ] - [ -0.0001130500000000, 0.0000983800000000, -0.0001491000000000 ] - [ 0.0010518800000000, -0.0037111900000000, -0.0077891600000000 ] - [ -0.0002300200000000, -0.0004938400000000, 0.0001141000000000 ] - [ 0.0011462200000000, 0.0013621700000000, 0.0023098000000000 ] - [ -0.0002652600000000, -0.0002573200000000, -0.0002021700000000 ] - [ 0.0000113800000000, 0.0005429900000000, 0.0002950900000000 ] - [ -0.0003953200000000, -0.0016585200000000, 0.0013675100000000 ] - [ 0.0020992600000000, 0.0006876500000000, 0.0003381000000000 ] - [ -0.0006864500000000, 0.0000858500000000, 0.0000407900000000 ] - [ -0.0000426100000000, -0.0001556500000000, 0.0005805000000000 ] - [ 0.0003029700000000, 0.0001764000000000, -0.0003149900000000 ] - [ 0.0005424200000000, -0.0000990300000000, 0.0001014500000000 ] - [ 0.0014021200000000, 0.0009106300000000, 0.0000345200000000 ] - [ -0.0000394000000000, -0.0001464300000000, -0.0001640200000000 ] - [ 0.0079185400000000, -0.0024106100000000, 0.0037524700000000 ] - [ 0.0000134600000000, 0.0001857800000000, 0.0001829900000000 ] - [ 0.0006119500000000, -0.0000293900000000, 0.0000502500000000 ] - [ -0.0000781400000000, -0.0000707200000000, -0.0001764000000000 ] - [ -0.0002112000000000, 0.0001978900000000, -0.0001432500000000 ] - [ -0.0001531100000000, -0.0001569800000000, 0.0001129700000000 ] - [ -0.0014531900000000, 0.0005118000000000, 0.0005321200000000 ] - [ 0.0001682200000000, -0.0002771900000000, 0.0003795300000000 ] - [ -0.0000004800000000, 0.0000995600000000, -0.0001612200000000 ] - [ -0.0004647900000000, -0.0005224600000000, -0.0001764700000000 ] - [ -0.0000931000000000, -0.0000447500000000, -0.0002613100000000 ] - [ 0.0004980000000000, -0.0003615700000000, 0.0002804800000000 ] - [ -0.0000909600000000, 0.0002335600000000, 0.0000104600000000 ] - [ -0.0000720000000000, -0.0000339000000000, 0.0000173600000000 ] - [ -0.0001389700000000, 0.0000222700000000, 0.0002914400000000 ] - [ -0.0001314400000000, -0.0003829500000000, -0.0002515800000000 ] - [ 0.0003511000000000, 0.0001631400000000, -0.0002112100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003427300000000, 0.0000725500000000, 0.0001819200000000 ] - [ -0.0346910200000000, -0.0024886400000000, -0.0247275700000000 ] - [ -0.0002526700000000, 0.0001200300000000, 0.0000379800000000 ] - [ -0.0001160200000000, 0.0003043400000000, -0.0005429400000000 ] - [ -0.0001125100000000, -0.0002039500000000, -0.0002718200000000 ] - [ -0.0003894400000000, -0.0005222100000000, 0.0019443600000000 ] - [ -0.0008713700000000, -0.0002990600000000, -0.0004590900000000 ] - [ -0.0001833400000000, 0.0000556100000000, -0.0003544300000000 ] - [ 0.0002633900000000, 0.0001630700000000, -0.0005856400000000 ] - [ -0.0008139000000000, -0.0001469300000000, -0.0006918200000000 ] - [ -0.0208684800000000, -0.0110587500000000, 0.0096132100000000 ] - [ -0.0002072000000000, 0.0001930400000000, 0.0002603900000000 ] - [ 0.0005183400000000, 0.0013096300000000, -0.0001458900000000 ] - [ 0.0000939000000000, 0.0000537400000000, -0.0007213200000000 ] - [ 0.0001914000000000, -0.0000475500000000, 0.0000132400000000 ] - [ -0.0008068100000000, 0.0002121700000000, -0.0003488100000000 ] - [ -0.0000748100000000, -0.0002155200000000, 0.0001797000000000 ] - [ 0.0003511400000000, 0.0004338700000000, -0.0005703100000000 ] - [ 0.0001980200000000, 0.0002296800000000, -0.0005329800000000 ] - [ 0.0003233000000000, 0.0000063100000000, -0.0000974400000000 ] - [ 0.0000462100000000, -0.0000580300000000, -0.0003533700000000 ] - [ -0.0000729600000000, -0.0001870900000000, -0.0005967600000000 ] - [ -0.0000473100000000, 0.0000236000000000, -0.0003328400000000 ] - [ -0.0000543200000000, 0.0003525800000000, -0.0005898200000000 ] - [ -0.0000343300000000, -0.0001332000000000, -0.0003731200000000 ] - [ -0.0002959500000000, -0.0004341900000000, 0.0002349900000000 ] - [ -0.0001067800000000, 0.0002164200000000, 0.0006024400000000 ] - [ 0.0001445700000000, 0.0004911000000000, -0.0000898100000000 ] - [ 0.0003291900000000, -0.0000248100000000, 0.0001723200000000 ] - [ 0.0005766100000000, -0.0000940800000000, 0.0003706400000000 ] - [ -0.0000288100000000, -0.0003518300000000, 0.0004817800000000 ] - [ -0.0001702100000000, -0.0004438000000000, 0.0002403400000000 ] - [ 0.0722535100000000, 0.0091408700000000, 0.0118711800000000 ] - [ -0.0000895000000000, 0.0000378400000000, -0.0001276100000000 ] - [ -0.0000685800000000, 0.0005223400000000, 0.0000648800000000 ] - [ 0.0002238900000000, 0.0000957300000000, -0.0001549700000000 ] - [ -0.0041067400000000, -0.0019096600000000, -0.0009507100000000 ] - [ -0.0017088900000000, 0.0010794500000000, 0.0025759700000000 ] - [ -0.0003257900000000, 0.0001722400000000, 0.0003827000000000 ] - [ -0.0002394700000000, 0.0001776800000000, 0.0000551500000000 ] - [ 0.0000311500000000, -0.0005939600000000, 0.0001907000000000 ] - [ -0.0002158500000000, -0.0000546400000000, -0.0008150000000000 ] - [ -0.0003498900000000, 0.0005472800000000, 0.0001345100000000 ] - [ 0.0004976600000000, -0.0001050800000000, -0.0002672300000000 ] - [ -0.0003333000000000, -0.0006846100000000, -0.0002310100000000 ] - [ -0.0002993700000000, 0.0000020700000000, 0.0006629700000000 ] - [ 0.0012567200000000, -0.0000625700000000, 0.0009421000000000 ] - [ -0.0000489400000000, 0.0004057100000000, -0.0002489100000000 ] - [ -0.0006685900000000, 0.0039381100000000, 0.0091981300000000 ] - [ -0.0001440800000000, -0.0006106700000000, 0.0000186300000000 ] - [ -0.0017111600000000, -0.0007143500000000, -0.0019033500000000 ] - [ -0.0004756200000000, -0.0001574400000000, 0.0000145900000000 ] - [ 0.0001381900000000, 0.0005080300000000, 0.0001014600000000 ] - [ 0.0007289000000000, 0.0016732400000000, -0.0013007500000000 ] - [ -0.0009520100000000, -0.0004679800000000, -0.0002151900000000 ] - [ -0.0003102500000000, -0.0004786000000000, 0.0003456400000000 ] - [ -0.0001529200000000, -0.0002641700000000, 0.0006462400000000 ] - [ 0.0001438700000000, -0.0000655300000000, -0.0000419000000000 ] - [ 0.0006019400000000, -0.0001290600000000, 0.0000303200000000 ] - [ -0.0009202300000000, -0.0008139900000000, -0.0004247700000000 ] - [ -0.0001183000000000, -0.0001200300000000, 0.0002330300000000 ] - [ -0.0079947200000000, 0.0020895900000000, -0.0034142900000000 ] - [ 0.0000685200000000, 0.0001881500000000, 0.0002270000000000 ] - [ 0.0002570000000000, 0.0001842100000000, 0.0003903700000000 ] - [ -0.0002720900000000, -0.0003207900000000, -0.0002188500000000 ] - [ -0.0001098600000000, 0.0001312700000000, -0.0002142000000000 ] - [ -0.0002116100000000, 0.0000393500000000, 0.0002961500000000 ] - [ 0.0012101000000000, -0.0009568600000000, -0.0008438600000000 ] - [ 0.0001196200000000, 0.0000192600000000, 0.0000240200000000 ] - [ -0.0001287400000000, 0.0003474400000000, -0.0002007500000000 ] - [ -0.0003166700000000, -0.0003441900000000, 0.0002994300000000 ] - [ -0.0002286100000000, -0.0002884300000000, -0.0000929800000000 ] - [ 0.0003385700000000, -0.0002917800000000, 0.0001143300000000 ] - [ -0.0000585900000000, 0.0000328000000000, 0.0000573600000000 ] - [ 0.0003776800000000, 0.0000404300000000, 0.0000449300000000 ] - [ -0.0002268200000000, 0.0000930300000000, 0.0001187300000000 ] - [ 0.0008655900000000, -0.0000658900000000, 0.0000717200000000 ] - [ 0.0004936900000000, 0.0005060500000000, 0.0006065600000000 ]- atom: 33 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0003131500000000, -0.0000942900000000, 0.0002876400000000 ] - [ -0.0097735600000000, -0.0010018100000000, -0.0085662500000000 ] - [ -0.0002312700000000, 0.0001343600000000, 0.0003270900000000 ] - [ -0.0001422200000000, 0.0005138100000000, -0.0006825300000000 ] - [ -0.0001128800000000, -0.0001552900000000, -0.0002435000000000 ] - [ 0.0006452900000000, 0.0003464300000000, 0.0018348800000000 ] - [ -0.0000822000000000, 0.0003826100000000, 0.0000049200000000 ] - [ -0.0001626000000000, 0.0000989500000000, -0.0001791100000000 ] - [ 0.0000839400000000, -0.0000861100000000, -0.0007196900000000 ] - [ -0.0000937300000000, -0.0000241500000000, 0.0008998500000000 ] - [ -0.0067944200000000, -0.0053959200000000, 0.0034604600000000 ] - [ -0.0001632700000000, -0.0000585600000000, 0.0000518500000000 ] - [ 0.0010770300000000, 0.0041905600000000, -0.0027033700000000 ] - [ -0.0013462500000000, -0.0013082000000000, 0.0004499000000000 ] - [ -0.0001647300000000, -0.0001715600000000, -0.0000680400000000 ] - [ -0.0011578700000000, 0.0007670100000000, -0.0002895000000000 ] - [ -0.0001158800000000, -0.0001931900000000, 0.0002735500000000 ] - [ 0.0001215700000000, 0.0002580400000000, -0.0005629100000000 ] - [ 0.0002794100000000, 0.0000728500000000, -0.0005521600000000 ] - [ 0.0000502100000000, -0.0000067300000000, 0.0001161100000000 ] - [ -0.0001935300000000, -0.0002891900000000, -0.0005579500000000 ] - [ 0.0000475000000000, -0.0001628700000000, -0.0006382100000000 ] - [ -0.0000146000000000, 0.0001354200000000, -0.0002441400000000 ] - [ 0.0000938100000000, 0.0016269100000000, -0.0011294400000000 ] - [ 0.0000973900000000, 0.0002615900000000, 0.0000764500000000 ] - [ -0.0003256900000000, -0.0003168500000000, 0.0002959300000000 ] - [ -0.0000955700000000, 0.0002143500000000, 0.0005636700000000 ] - [ 0.0001226200000000, 0.0005297200000000, -0.0000099700000000 ] - [ 0.0001817900000000, 0.0001644200000000, -0.0000040000000000 ] - [ 0.0006790900000000, -0.0000860800000000, 0.0002952800000000 ] - [ -0.0000656200000000, -0.0002415000000000, 0.0004647900000000 ] - [ -0.0001915700000000, -0.0004479900000000, 0.0002750600000000 ] - [ 0.0278933700000000, -0.0568545300000000, -0.0238441300000000 ] - [ 0.0000017200000000, 0.0001966600000000, 0.0000590200000000 ] - [ 0.0000414700000000, 0.0004313000000000, 0.0001444100000000 ] - [ 0.0002051400000000, 0.0001530800000000, -0.0002398900000000 ] - [ -0.0006800600000000, 0.0006187700000000, 0.0001126700000000 ] - [ 0.0002438700000000, 0.0010580400000000, 0.0001263500000000 ] - [ -0.0003004300000000, 0.0001271300000000, 0.0002969400000000 ] - [ -0.0005500100000000, -0.0000853500000000, 0.0003352700000000 ] - [ 0.0005045000000000, -0.0004392400000000, 0.0001456400000000 ] - [ -0.0002516600000000, 0.0001468800000000, -0.0008238500000000 ] - [ -0.0004092100000000, 0.0005248400000000, 0.0001688500000000 ] - [ 0.0001763000000000, 0.0000212900000000, -0.0003249700000000 ] - [ 0.0000466100000000, -0.0001448000000000, 0.0001449100000000 ] - [ 0.0001674800000000, 0.0007605300000000, 0.0007829300000000 ] - [ 0.0007514500000000, -0.0006915900000000, -0.0010901300000000 ] - [ 0.0001039300000000, 0.0005229600000000, -0.0004003500000000 ] - [ -0.0031819200000000, 0.0476373600000000, 0.0359195900000000 ] - [ -0.0000617200000000, -0.0006359000000000, -0.0000582300000000 ] - [ -0.0006453400000000, -0.0009996600000000, -0.0009036400000000 ] - [ -0.0004973300000000, -0.0002164700000000, 0.0000277300000000 ] - [ 0.0000928700000000, 0.0005412300000000, 0.0000922300000000 ] - [ -0.0005811500000000, 0.0006903900000000, -0.0027622800000000 ] - [ -0.0010829700000000, 0.0003586700000000, 0.0001725100000000 ] - [ -0.0003154100000000, 0.0002254200000000, 0.0000994500000000 ] - [ -0.0002783300000000, -0.0001162900000000, 0.0006558700000000 ] - [ 0.0000783400000000, -0.0001056600000000, -0.0000496500000000 ] - [ 0.0006859900000000, -0.0000963900000000, -0.0000546300000000 ] - [ 0.0011673100000000, 0.0005239200000000, 0.0004304300000000 ] - [ -0.0001716300000000, -0.0000291400000000, 0.0000103200000000 ] - [ -0.0079422900000000, 0.0018482800000000, -0.0022456900000000 ] - [ 0.0000862300000000, 0.0001584000000000, 0.0002880100000000 ] - [ 0.0004175400000000, 0.0000462500000000, 0.0003950300000000 ] - [ -0.0001755700000000, -0.0001916600000000, -0.0001779700000000 ] - [ -0.0001375100000000, 0.0001188600000000, -0.0002032200000000 ] - [ -0.0001504300000000, -0.0000137500000000, 0.0001809400000000 ] - [ 0.0001210200000000, 0.0026290600000000, 0.0002560800000000 ] - [ -0.0003398600000000, -0.0001977600000000, -0.0001466000000000 ] - [ 0.0001300000000000, 0.0004107400000000, -0.0000666300000000 ] - [ -0.0003321600000000, 0.0000639900000000, 0.0000223800000000 ] - [ -0.0004210800000000, -0.0001033900000000, -0.0002437500000000 ] - [ 0.0004054200000000, -0.0002468200000000, 0.0000608600000000 ] - [ 0.0002023800000000, 0.0003036500000000, 0.0001928300000000 ] - [ 0.0004338900000000, -0.0000880000000000, -0.0000415400000000 ] - [ -0.0000951400000000, -0.0000495900000000, 0.0002083800000000 ] - [ 0.0003171300000000, -0.0013034600000000, 0.0000224100000000 ] - [ 0.0017619300000000, 0.0028350400000000, -0.0002015700000000 ]- atom: 33 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0001884700000000, 0.0003757600000000, 0.0000481200000000 ] - [ 0.0097664400000000, 0.0006041100000000, 0.0078276300000000 ] - [ -0.0002649700000000, 0.0001595200000000, 0.0000094000000000 ] - [ -0.0000598400000000, -0.0002959800000000, -0.0001334100000000 ] - [ -0.0000978800000000, -0.0000561600000000, -0.0005588800000000 ] - [ -0.0006551300000000, -0.0009330200000000, -0.0014888800000000 ] - [ 0.0000658000000000, 0.0001916000000000, 0.0003198800000000 ] - [ 0.0000587900000000, 0.0001857700000000, -0.0006270800000000 ] - [ 0.0002049400000000, 0.0001407000000000, -0.0000873300000000 ] - [ 0.0003837100000000, -0.0000289300000000, -0.0016684100000000 ] - [ 0.0072183300000000, 0.0049538900000000, -0.0030666400000000 ] - [ -0.0003334800000000, -0.0002373800000000, 0.0002780300000000 ] - [ -0.0010355200000000, -0.0040728700000000, 0.0025867100000000 ] - [ 0.0012849500000000, 0.0009694200000000, -0.0014898700000000 ] - [ 0.0001588800000000, 0.0001731700000000, 0.0001917300000000 ] - [ 0.0010859600000000, -0.0004338000000000, -0.0007676800000000 ] - [ 0.0001169400000000, 0.0001948200000000, -0.0001442300000000 ] - [ 0.0001780900000000, -0.0001415000000000, -0.0004945300000000 ] - [ 0.0000232400000000, -0.0001950100000000, -0.0005078000000000 ] - [ -0.0000532500000000, 0.0000068200000000, -0.0001725500000000 ] - [ -0.0000564700000000, 0.0000895700000000, -0.0005022300000000 ] - [ -0.0002965300000000, 0.0003645900000000, -0.0004211400000000 ] - [ 0.0000131600000000, -0.0001355300000000, -0.0003983500000000 ] - [ -0.0000983800000000, -0.0016417300000000, 0.0004577000000000 ] - [ -0.0004495800000000, 0.0001367900000000, -0.0004665500000000 ] - [ -0.0002456000000000, -0.0003560000000000, 0.0001438500000000 ] - [ -0.0000973700000000, 0.0002045600000000, 0.0006605900000000 ] - [ -0.0001082400000000, 0.0003205800000000, -0.0001782500000000 ] - [ 0.0006823500000000, -0.0003189500000000, 0.0004376000000000 ] - [ -0.0002037300000000, 0.0000470600000000, 0.0009231100000000 ] - [ -0.0002014500000000, -0.0001368100000000, 0.0007571200000000 ] - [ -0.0001078500000000, -0.0003813200000000, 0.0001630400000000 ] - [ -0.0272954700000000, 0.0581365100000000, 0.0251583600000000 ] - [ -0.0001572800000000, 0.0000707600000000, 0.0000048300000000 ] - [ -0.0004076700000000, 0.0006682200000000, -0.0000123400000000 ] - [ 0.0005237500000000, 0.0002813500000000, 0.0000509800000000 ] - [ 0.0007218400000000, -0.0014508000000000, -0.0002855300000000 ] - [ -0.0003728300000000, -0.0013023000000000, -0.0001043300000000 ] - [ -0.0006764900000000, 0.0002752500000000, 0.0000985900000000 ] - [ -0.0001914500000000, 0.0004971000000000, -0.0005234700000000 ] - [ -0.0003526900000000, -0.0006125300000000, 0.0002483700000000 ] - [ 0.0001286300000000, -0.0005855200000000, 0.0004524300000000 ] - [ -0.0003587700000000, 0.0003509700000000, -0.0000361600000000 ] - [ 0.0003401600000000, -0.0001290800000000, -0.0000692600000000 ] - [ 0.0002287600000000, 0.0004053700000000, 0.0002672700000000 ] - [ -0.0004321100000000, -0.0003736500000000, 0.0004468400000000 ] - [ -0.0010255000000000, 0.0015331400000000, 0.0014263600000000 ] - [ -0.0002683000000000, -0.0000202600000000, 0.0000041800000000 ] - [ 0.0036228100000000, -0.0489685200000000, -0.0362820800000000 ] - [ -0.0003135600000000, -0.0004687700000000, 0.0001910500000000 ] - [ 0.0000888600000000, 0.0016760300000000, 0.0013107700000000 ] - [ -0.0002470400000000, -0.0001970700000000, -0.0002131300000000 ] - [ 0.0000583300000000, 0.0005089000000000, 0.0003029300000000 ] - [ 0.0009063400000000, -0.0006874900000000, 0.0028267800000000 ] - [ 0.0022184000000000, -0.0001183900000000, -0.0000318700000000 ] - [ -0.0006698200000000, -0.0005968100000000, 0.0002764500000000 ] - [ 0.0000888800000000, -0.0003017100000000, 0.0005738700000000 ] - [ 0.0003677500000000, 0.0002149300000000, -0.0003049400000000 ] - [ 0.0004615600000000, -0.0001327500000000, 0.0001869200000000 ] - [ -0.0006349400000000, -0.0004141600000000, -0.0008248500000000 ] - [ 0.0000132600000000, -0.0002343900000000, 0.0000562700000000 ] - [ 0.0078250200000000, -0.0022186800000000, 0.0025961700000000 ] - [ -0.0000036200000000, 0.0002159800000000, 0.0001204800000000 ] - [ 0.0004516300000000, 0.0001077700000000, 0.0000448500000000 ] - [ -0.0001730800000000, -0.0001984800000000, -0.0002183800000000 ] - [ -0.0001830700000000, 0.0002095200000000, -0.0001541300000000 ] - [ -0.0002136300000000, -0.0001024900000000, 0.0002286200000000 ] - [ -0.0002908900000000, -0.0030389400000000, -0.0006129400000000 ] - [ 0.0006183000000000, -0.0000631100000000, 0.0005498500000000 ] - [ -0.0002553000000000, 0.0000318200000000, -0.0002928300000000 ] - [ -0.0004429100000000, -0.0009253900000000, 0.0000999500000000 ] - [ 0.0000997200000000, -0.0002303900000000, -0.0001207500000000 ] - [ 0.0004314700000000, -0.0004078300000000, 0.0003335600000000 ] - [ -0.0003532300000000, -0.0000364900000000, -0.0001282900000000 ] - [ -0.0001161900000000, 0.0000882800000000, 0.0001080500000000 ] - [ -0.0002722300000000, 0.0001649400000000, 0.0002023700000000 ] - [ 0.0004021100000000, 0.0008308300000000, -0.0002019500000000 ] - [ -0.0009542500000000, -0.0022054400000000, 0.0006193400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003343700000000, -0.0000308200000000, 0.0002229100000000 ] - [ 0.0293542700000000, 0.0036897400000000, 0.0237177800000000 ] - [ -0.0001766900000000, 0.0001528900000000, 0.0002691500000000 ] - [ -0.0004941200000000, 0.0001320400000000, -0.0002277800000000 ] - [ 0.0000005600000000, -0.0000921500000000, -0.0005394900000000 ] - [ -0.0000445400000000, -0.0010778500000000, -0.0020451000000000 ] - [ 0.0002161100000000, 0.0005867400000000, 0.0002848200000000 ] - [ -0.0001211600000000, -0.0000070900000000, -0.0004085200000000 ] - [ -0.0000000300000000, 0.0002202300000000, -0.0001231200000000 ] - [ -0.0010817800000000, 0.0000998200000000, -0.0034208600000000 ] - [ -0.0083302200000000, -0.0083535800000000, 0.0025041900000000 ] - [ -0.0001083400000000, -0.0001409500000000, 0.0002276000000000 ] - [ 0.0003213800000000, -0.0017098500000000, 0.0000832300000000 ] - [ -0.0004933800000000, -0.0003146700000000, 0.0009091200000000 ] - [ -0.0002828800000000, -0.0001339800000000, 0.0002308000000000 ] - [ -0.0006232600000000, 0.0003679700000000, -0.0002749100000000 ] - [ 0.0001618500000000, 0.0002075200000000, 0.0000077000000000 ] - [ 0.0000577000000000, -0.0002871200000000, -0.0005291900000000 ] - [ 0.0002333300000000, 0.0001099100000000, -0.0006171800000000 ] - [ 0.0000041300000000, -0.0000518200000000, -0.0001947000000000 ] - [ -0.0000793000000000, -0.0001658600000000, -0.0006882500000000 ] - [ -0.0002872300000000, 0.0004358700000000, -0.0005065700000000 ] - [ -0.0000315400000000, -0.0001019600000000, -0.0003412800000000 ] - [ 0.0000892300000000, 0.0014801700000000, -0.0014856800000000 ] - [ -0.0000880100000000, 0.0004992700000000, 0.0000390500000000 ] - [ -0.0003277800000000, -0.0003481500000000, 0.0002147400000000 ] - [ -0.0002210300000000, 0.0001893500000000, 0.0006324200000000 ] - [ 0.0000343100000000, 0.0004598300000000, -0.0001243000000000 ] - [ 0.0002032500000000, 0.0001345300000000, -0.0000238800000000 ] - [ 0.0005119500000000, -0.0000513700000000, 0.0004088100000000 ] - [ 0.0002283600000000, -0.0002484000000000, 0.0006132400000000 ] - [ -0.0001127700000000, -0.0003190400000000, 0.0001920300000000 ] - [ -0.0112345800000000, -0.0343927800000000, -0.0888324200000000 ] - [ -0.0001565600000000, 0.0001335300000000, 0.0001674200000000 ] - [ 0.0000420100000000, 0.0003778700000000, 0.0001733200000000 ] - [ 0.0003892800000000, 0.0002771100000000, -0.0002345800000000 ] - [ 0.0004126300000000, -0.0002410300000000, 0.0010480300000000 ] - [ -0.0006619600000000, 0.0008021400000000, 0.0044389900000000 ] - [ -0.0003936600000000, 0.0002364100000000, 0.0001223800000000 ] - [ -0.0007065800000000, -0.0001345600000000, 0.0003000900000000 ] - [ 0.0002379200000000, -0.0006174500000000, -0.0000998800000000 ] - [ -0.0000603900000000, -0.0009591200000000, 0.0010913400000000 ] - [ -0.0002776400000000, 0.0002146400000000, 0.0000529100000000 ] - [ 0.0001679100000000, 0.0001340300000000, -0.0000525100000000 ] - [ -0.0002026200000000, 0.0001970400000000, 0.0002951200000000 ] - [ -0.0002946600000000, -0.0000171000000000, 0.0008738600000000 ] - [ -0.0016992200000000, -0.0010319100000000, 0.0107613800000000 ] - [ 0.0000369000000000, 0.0005172600000000, -0.0003251100000000 ] - [ -0.0084515200000000, 0.0383164100000000, 0.0385674200000000 ] - [ -0.0001826500000000, -0.0005026700000000, 0.0000423900000000 ] - [ 0.0011914800000000, 0.0006950900000000, 0.0021820200000000 ] - [ -0.0004271300000000, -0.0001814800000000, -0.0000500100000000 ] - [ 0.0000703200000000, 0.0004944300000000, 0.0002135000000000 ] - [ 0.0007050400000000, -0.0009169700000000, 0.0048219400000000 ] - [ 0.0017134100000000, 0.0007684000000000, 0.0003195000000000 ] - [ -0.0009026600000000, -0.0003185200000000, 0.0013479800000000 ] - [ 0.0002884600000000, -0.0003411000000000, 0.0007564900000000 ] - [ 0.0000869600000000, -0.0000119000000000, -0.0001249700000000 ] - [ 0.0006547600000000, -0.0001294100000000, 0.0001097900000000 ] - [ 0.0013407100000000, 0.0009420200000000, 0.0000858600000000 ] - [ 0.0000838700000000, -0.0003690600000000, -0.0001281000000000 ] - [ -0.0007801800000000, 0.0006115200000000, 0.0003642300000000 ] - [ 0.0000766600000000, 0.0001570100000000, 0.0002897100000000 ] - [ 0.0004798300000000, -0.0000652600000000, 0.0003294100000000 ] - [ -0.0002046900000000, -0.0002255700000000, -0.0001523200000000 ] - [ -0.0001846700000000, 0.0001914400000000, -0.0002440500000000 ] - [ -0.0001581600000000, -0.0000573000000000, 0.0001985200000000 ] - [ -0.0005745200000000, 0.0015635400000000, 0.0002483800000000 ] - [ 0.0009333400000000, 0.0000076600000000, 0.0010454900000000 ] - [ 0.0000800000000000, 0.0002089400000000, -0.0004013900000000 ] - [ 0.0003572400000000, -0.0011169300000000, -0.0004382000000000 ] - [ -0.0000477800000000, -0.0002543600000000, -0.0004013200000000 ] - [ 0.0004046700000000, -0.0001772000000000, 0.0001981600000000 ] - [ -0.0001923200000000, 0.0002602400000000, -0.0000792600000000 ] - [ 0.0003861400000000, -0.0001045800000000, 0.0000916000000000 ] - [ -0.0001318900000000, -0.0001555300000000, 0.0001705600000000 ] - [ 0.0002753900000000, 0.0008446500000000, 0.0008023100000000 ] - [ -0.0013355900000000, -0.0009607900000000, 0.0010472400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001681400000000, 0.0003130100000000, 0.0001078700000000 ] - [ -0.0302211200000000, -0.0042678300000000, -0.0252554000000000 ] - [ -0.0003225100000000, 0.0001424800000000, 0.0000606800000000 ] - [ 0.0002956400000000, 0.0000931100000000, -0.0005855600000000 ] - [ -0.0002097700000000, -0.0001215500000000, -0.0002677400000000 ] - [ 0.0000317500000000, 0.0005142500000000, 0.0023890600000000 ] - [ -0.0002234200000000, -0.0000093900000000, 0.0000543900000000 ] - [ 0.0000231000000000, 0.0002920500000000, -0.0004002500000000 ] - [ 0.0002948800000000, -0.0001649400000000, -0.0006896900000000 ] - [ 0.0013576600000000, -0.0001547900000000, 0.0026152600000000 ] - [ 0.0084869400000000, 0.0080095300000000, -0.0020561400000000 ] - [ -0.0003838600000000, -0.0001523000000000, 0.0001092300000000 ] - [ -0.0003168100000000, 0.0017229300000000, -0.0001199000000000 ] - [ 0.0004495800000000, -0.0000118300000000, -0.0019818300000000 ] - [ 0.0002822500000000, 0.0001324400000000, -0.0001010200000000 ] - [ 0.0005775500000000, -0.0000513400000000, -0.0007813100000000 ] - [ -0.0001642000000000, -0.0002098800000000, 0.0001197400000000 ] - [ 0.0002418400000000, 0.0004052800000000, -0.0005295900000000 ] - [ 0.0000682400000000, -0.0002209400000000, -0.0004392500000000 ] - [ -0.0000003900000000, 0.0000531200000000, 0.0001343700000000 ] - [ -0.0001675800000000, -0.0000320600000000, -0.0003704700000000 ] - [ 0.0000393700000000, -0.0002394700000000, -0.0005542800000000 ] - [ 0.0000281800000000, 0.0001013500000000, -0.0003026700000000 ] - [ -0.0000919000000000, -0.0014833600000000, 0.0008488400000000 ] - [ -0.0002680400000000, -0.0001099100000000, -0.0004389800000000 ] - [ -0.0002434800000000, -0.0003285900000000, 0.0002212900000000 ] - [ 0.0000249500000000, 0.0002295600000000, 0.0005933100000000 ] - [ -0.0000206900000000, 0.0003891000000000, -0.0000613400000000 ] - [ 0.0006623600000000, -0.0002882400000000, 0.0004555800000000 ] - [ -0.0000459500000000, 0.0000125900000000, 0.0008167500000000 ] - [ -0.0004961100000000, -0.0001330200000000, 0.0006088100000000 ] - [ -0.0001880600000000, -0.0005099300000000, 0.0002477600000000 ] - [ 0.0126670500000000, 0.0359853900000000, 0.0898346400000000 ] - [ -0.0000015300000000, 0.0001295200000000, -0.0001068500000000 ] - [ -0.0004093900000000, 0.0007203300000000, -0.0000405900000000 ] - [ 0.0003417200000000, 0.0001571200000000, 0.0000430600000000 ] - [ -0.0003914700000000, -0.0005852600000000, -0.0012581600000000 ] - [ 0.0005221800000000, -0.0010840900000000, -0.0043601800000000 ] - [ -0.0005903900000000, 0.0001634400000000, 0.0002724800000000 ] - [ -0.0000364100000000, 0.0005480700000000, -0.0004881000000000 ] - [ -0.0000866700000000, -0.0004379600000000, 0.0004942900000000 ] - [ -0.0000685600000000, 0.0005097700000000, -0.0014390000000000 ] - [ -0.0004911500000000, 0.0006629800000000, 0.0000811600000000 ] - [ 0.0003501600000000, -0.0002452900000000, -0.0003406700000000 ] - [ 0.0004782100000000, 0.0000543600000000, 0.0001108000000000 ] - [ 0.0000320700000000, 0.0004043100000000, 0.0003492500000000 ] - [ 0.0013842700000000, 0.0018365300000000, -0.0101161100000000 ] - [ -0.0002046000000000, -0.0000173500000000, -0.0000681300000000 ] - [ 0.0091172200000000, -0.0397423900000000, -0.0383408400000000 ] - [ -0.0001891100000000, -0.0006015600000000, 0.0000894800000000 ] - [ -0.0017817600000000, -0.0000120700000000, -0.0017190200000000 ] - [ -0.0003161300000000, -0.0002326500000000, -0.0001351000000000 ] - [ 0.0000806600000000, 0.0005566100000000, 0.0001807200000000 ] - [ -0.0004149300000000, 0.0009373700000000, -0.0048467900000000 ] - [ -0.0006352700000000, -0.0005424700000000, -0.0001992200000000 ] - [ -0.0000683200000000, -0.0000660600000000, -0.0009537000000000 ] - [ -0.0004890900000000, -0.0000749700000000, 0.0004692200000000 ] - [ 0.0003606500000000, 0.0001249600000000, -0.0002327300000000 ] - [ 0.0004895400000000, -0.0000995100000000, 0.0000237400000000 ] - [ -0.0008128500000000, -0.0008148300000000, -0.0004811400000000 ] - [ -0.0002381600000000, 0.0000987100000000, 0.0002009900000000 ] - [ 0.0009353200000000, -0.0009718000000000, 0.0000767800000000 ] - [ 0.0000049600000000, 0.0002181400000000, 0.0001186000000000 ] - [ 0.0003892500000000, 0.0002193400000000, 0.0001098400000000 ] - [ -0.0001454400000000, -0.0001665100000000, -0.0002429200000000 ] - [ -0.0001356700000000, 0.0001377500000000, -0.0001134300000000 ] - [ -0.0002069900000000, -0.0000590600000000, 0.0002117600000000 ] - [ 0.0003574900000000, -0.0019909800000000, -0.0005777100000000 ] - [ -0.0006459900000000, -0.0002665700000000, -0.0006399600000000 ] - [ -0.0002111200000000, 0.0002352200000000, 0.0000491100000000 ] - [ -0.0011163200000000, 0.0002372700000000, 0.0005488700000000 ] - [ -0.0002739400000000, -0.0000777200000000, 0.0000486300000000 ] - [ 0.0004307200000000, -0.0004789200000000, 0.0001965200000000 ] - [ 0.0000381800000000, 0.0000077300000000, 0.0001497100000000 ] - [ -0.0000753000000000, 0.0001072700000000, -0.0000272800000000 ] - [ -0.0002345200000000, 0.0002756200000000, 0.0002378000000000 ] - [ 0.0004494800000000, -0.0012893300000000, -0.0009823500000000 ] - [ 0.0021733900000000, 0.0016081500000000, -0.0006349700000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002716000000000, -0.0000033500000000, 0.0000246900000000 ] - [ -0.0002284100000000, -0.0001108800000000, -0.0002012100000000 ] - [ 0.0007860000000000, 0.0001704900000000, 0.0000144700000000 ] - [ 0.0007900800000000, -0.0002381300000000, -0.0004916200000000 ] - [ 0.0114554800000000, 0.0124496400000000, -0.0132364400000000 ] - [ -0.0002185100000000, -0.0001621200000000, 0.0001144900000000 ] - [ 0.0000358200000000, 0.0001058200000000, 0.0008550700000000 ] - [ -0.0000585500000000, -0.0000609700000000, -0.0009236300000000 ] - [ 0.0002077100000000, -0.0000542000000000, -0.0002949400000000 ] - [ -0.0004103800000000, 0.0000657000000000, -0.0005945200000000 ] - [ 0.0000068500000000, -0.0003235300000000, 0.0004849400000000 ] - [ 0.0097421700000000, 0.0110636900000000, 0.0121671600000000 ] - [ 0.0002143200000000, -0.0000052400000000, 0.0001470100000000 ] - [ 0.0000163800000000, -0.0000887100000000, -0.0004964300000000 ] - [ -0.0003476800000000, -0.0004442100000000, 0.0003178400000000 ] - [ -0.0003214900000000, -0.0002825800000000, -0.0005361400000000 ] - [ 0.0001820000000000, -0.0000607500000000, 0.0001043000000000 ] - [ 0.0003036000000000, 0.0000060300000000, -0.0005076700000000 ] - [ 0.0021916000000000, -0.0022688700000000, -0.0011276300000000 ] - [ 0.0000137500000000, 0.0000378400000000, -0.0008551000000000 ] - [ 0.0060244000000000, -0.0032366200000000, -0.0006306800000000 ] - [ -0.0001570300000000, -0.0001742900000000, -0.0004996700000000 ] - [ -0.0005742700000000, -0.0001487400000000, -0.0002157200000000 ] - [ -0.0005767100000000, -0.0000366500000000, -0.0004289100000000 ] - [ -0.0003122200000000, -0.0010657500000000, -0.0021859100000000 ] - [ -0.0000138700000000, -0.0009003600000000, 0.0003055200000000 ] - [ 0.0021991900000000, 0.0003879700000000, -0.0009271300000000 ] - [ -0.0000634200000000, 0.0004959800000000, -0.0000870100000000 ] - [ 0.0030541900000000, 0.0039488600000000, 0.0005525400000000 ] - [ 0.0003258300000000, 0.0003103300000000, 0.0006299000000000 ] - [ 0.0003963700000000, -0.0001036100000000, 0.0011488700000000 ] - [ -0.0001778800000000, -0.0005206200000000, 0.0002212100000000 ] - [ 0.0002352800000000, 0.0000431700000000, -0.0002575600000000 ] - [ -0.0430848800000000, -0.0229277400000000, 0.0025310300000000 ] - [ -0.0003893800000000, 0.0011399000000000, 0.0001175900000000 ] - [ 0.0003191800000000, 0.0002920100000000, -0.0002984000000000 ] - [ 0.0003418500000000, -0.0006179300000000, -0.0000262800000000 ] - [ 0.0017877100000000, 0.0002972000000000, 0.0001598700000000 ] - [ -0.0002081700000000, 0.0005991900000000, 0.0001581400000000 ] - [ 0.0009103600000000, 0.0002157500000000, 0.0003452500000000 ] - [ 0.0026711400000000, -0.0002519500000000, 0.0019875800000000 ] - [ 0.0003037700000000, -0.0003421400000000, -0.0002308500000000 ] - [ -0.0002995400000000, 0.0006643600000000, 0.0000696600000000 ] - [ 0.0005651700000000, 0.0000428700000000, 0.0001327100000000 ] - [ 0.0001240600000000, 0.0000838500000000, 0.0001212800000000 ] - [ -0.0003502300000000, 0.0000935800000000, 0.0005529400000000 ] - [ 0.0005729900000000, 0.0002417100000000, 0.0000094300000000 ] - [ -0.0002226700000000, 0.0003097900000000, 0.0000958000000000 ] - [ 0.0004322500000000, -0.0000745500000000, 0.0006531600000000 ] - [ -0.0006388200000000, -0.0006418800000000, 0.0005613800000000 ] - [ -0.0004709300000000, 0.0003942000000000, 0.0002827100000000 ] - [ 0.0001142100000000, 0.0018512000000000, -0.0015951800000000 ] - [ 0.0002601700000000, 0.0004746100000000, 0.0001219100000000 ] - [ 0.0002246600000000, -0.0000739200000000, 0.0000092100000000 ] - [ 0.0006901800000000, 0.0000656400000000, -0.0001063800000000 ] - [ -0.0002252400000000, -0.0002742300000000, 0.0001458100000000 ] - [ -0.0004211700000000, -0.0004239200000000, 0.0005366200000000 ] - [ 0.0002634100000000, 0.0001400300000000, -0.0000179000000000 ] - [ 0.0006843600000000, -0.0000056700000000, -0.0000659700000000 ] - [ 0.0000610800000000, 0.0000673000000000, -0.0001534700000000 ] - [ -0.0010633000000000, -0.0003946500000000, 0.0001090400000000 ] - [ 0.0001703500000000, -0.0000951500000000, 0.0000553200000000 ] - [ -0.0000274000000000, 0.0001770600000000, 0.0001581200000000 ] - [ 0.0002304700000000, 0.0001996900000000, 0.0003096900000000 ] - [ -0.0006074400000000, -0.0002101100000000, -0.0004638500000000 ] - [ 0.0008096900000000, -0.0006117500000000, -0.0012625800000000 ] - [ -0.0007519200000000, -0.0009216700000000, 0.0017163700000000 ] - [ 0.0001611300000000, -0.0000418100000000, -0.0003752200000000 ] - [ 0.0000708800000000, -0.0001033500000000, 0.0002757100000000 ] - [ -0.0001464500000000, 0.0003405000000000, -0.0002022700000000 ] - [ -0.0003269400000000, -0.0003783300000000, 0.0001719600000000 ] - [ 0.0007059700000000, 0.0014930900000000, 0.0009416600000000 ] - [ 0.0003275800000000, -0.0002967100000000, 0.0003291300000000 ] - [ -0.0001139400000000, 0.0002208800000000, -0.0000021700000000 ] - [ 0.0002815200000000, 0.0005616800000000, 0.0000984400000000 ] - [ -0.0006651600000000, -0.0007820200000000, -0.0000510900000000 ] - [ 0.0004031300000000, -0.0001491000000000, -0.0000603300000000 ] - [ 0.0015340700000000, 0.0008571800000000, -0.0004356700000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002311200000000, 0.0002825600000000, 0.0003062900000000 ] - [ 0.0001487900000000, -0.0001759900000000, -0.0006010500000000 ] - [ -0.0012731700000000, 0.0001177100000000, 0.0003375400000000 ] - [ -0.0009788600000000, 0.0004570500000000, -0.0003280200000000 ] - [ -0.0116013700000000, -0.0129133800000000, 0.0127371800000000 ] - [ 0.0002046300000000, -0.0004122400000000, 0.0002148000000000 ] - [ -0.0000439500000000, 0.0004739700000000, -0.0005201000000000 ] - [ -0.0000392600000000, 0.0003491000000000, 0.0001127900000000 ] - [ 0.0000864400000000, 0.0001107400000000, -0.0005130500000000 ] - [ 0.0006959900000000, -0.0001264200000000, -0.0002173400000000 ] - [ 0.0004940800000000, 0.0000345200000000, -0.0001489600000000 ] - [ -0.0100999900000000, -0.0115209300000000, -0.0120371600000000 ] - [ -0.0002122600000000, 0.0000019200000000, -0.0002061900000000 ] - [ -0.0000653000000000, -0.0002257200000000, -0.0005616000000000 ] - [ 0.0003440800000000, 0.0004435700000000, -0.0001899100000000 ] - [ 0.0002734100000000, 0.0005962200000000, -0.0005221700000000 ] - [ -0.0001787900000000, 0.0000584200000000, 0.0000230100000000 ] - [ -0.0000029500000000, 0.0001093600000000, -0.0005501300000000 ] - [ -0.0017288100000000, 0.0020664900000000, 0.0000550900000000 ] - [ -0.0000145000000000, -0.0000383500000000, 0.0007882800000000 ] - [ -0.0064864300000000, 0.0032431400000000, -0.0004418800000000 ] - [ -0.0000925700000000, 0.0003701000000000, -0.0005591700000000 ] - [ 0.0005757000000000, 0.0001499200000000, -0.0004309300000000 ] - [ 0.0005785200000000, 0.0000360300000000, -0.0002096900000000 ] - [ -0.0000462500000000, 0.0014631000000000, 0.0017881600000000 ] - [ -0.0005508600000000, 0.0002178200000000, 0.0001339500000000 ] - [ -0.0024442100000000, 0.0000153000000000, 0.0021870300000000 ] - [ 0.0000742600000000, 0.0003525500000000, -0.0001008200000000 ] - [ -0.0021982400000000, -0.0041343600000000, -0.0001220800000000 ] - [ 0.0001381800000000, -0.0003481400000000, 0.0005957800000000 ] - [ -0.0006558400000000, -0.0002774500000000, 0.0000803000000000 ] - [ -0.0001216800000000, -0.0003102000000000, 0.0002185700000000 ] - [ 0.0002105200000000, -0.0001552600000000, -0.0001024600000000 ] - [ 0.0428575200000000, 0.0234850200000000, -0.0025422900000000 ] - [ 0.0000186600000000, -0.0000418300000000, 0.0000187300000000 ] - [ 0.0004102500000000, 0.0001447400000000, 0.0001090300000000 ] - [ -0.0003304200000000, -0.0002335400000000, -0.0001588100000000 ] - [ -0.0019097300000000, -0.0005525300000000, -0.0000957000000000 ] - [ -0.0007781900000000, -0.0002024000000000, 0.0002377000000000 ] - [ -0.0016547500000000, 0.0002021500000000, -0.0005369600000000 ] - [ -0.0025748400000000, -0.0008133700000000, -0.0016188700000000 ] - [ -0.0004260400000000, -0.0001028500000000, -0.0001272000000000 ] - [ -0.0004695800000000, 0.0002142500000000, 0.0000641400000000 ] - [ -0.0000421200000000, -0.0001507900000000, -0.0005239700000000 ] - [ 0.0001574000000000, 0.0001731800000000, 0.0002849900000000 ] - [ 0.0000862900000000, 0.0002931000000000, 0.0006718500000000 ] - [ -0.0008646300000000, 0.0005890600000000, 0.0004278100000000 ] - [ 0.0000560000000000, 0.0001924100000000, -0.0004886800000000 ] - [ 0.0000281700000000, 0.0001166800000000, 0.0005726000000000 ] - [ 0.0002637300000000, -0.0004594500000000, -0.0004274700000000 ] - [ -0.0000971700000000, 0.0002802600000000, 0.0001548300000000 ] - [ -0.0008602700000000, -0.0022519000000000, 0.0013953700000000 ] - [ -0.0001175100000000, 0.0005757800000000, 0.0002711500000000 ] - [ 0.0000854600000000, 0.0000741200000000, 0.0000540100000000 ] - [ 0.0004479300000000, 0.0001631100000000, 0.0002388500000000 ] - [ -0.0007617400000000, -0.0001210700000000, 0.0002501300000000 ] - [ 0.0002160700000000, 0.0000053800000000, 0.0006893000000000 ] - [ 0.0001849700000000, -0.0000276800000000, -0.0003392500000000 ] - [ 0.0004606100000000, -0.0002217000000000, 0.0001982100000000 ] - [ 0.0004563300000000, 0.0000366300000000, -0.0002390400000000 ] - [ 0.0009081600000000, 0.0001339600000000, -0.0000451200000000 ] - [ -0.0000896000000000, -0.0002796900000000, 0.0003538600000000 ] - [ 0.0001082000000000, 0.0001972700000000, 0.0002503500000000 ] - [ 0.0006336800000000, -0.0000372900000000, 0.0001273100000000 ] - [ 0.0002566800000000, -0.0001795700000000, 0.0000641200000000 ] - [ -0.0011275600000000, 0.0009524900000000, 0.0009027500000000 ] - [ 0.0003809100000000, 0.0008064700000000, -0.0013020900000000 ] - [ -0.0003233500000000, -0.0004545900000000, -0.0000198200000000 ] - [ 0.0002149700000000, -0.0001563400000000, 0.0001340400000000 ] - [ 0.0000204700000000, 0.0001028600000000, -0.0001548600000000 ] - [ -0.0004414300000000, -0.0005013500000000, -0.0000388600000000 ] - [ -0.0010294700000000, -0.0017971700000000, -0.0012842400000000 ] - [ 0.0005099400000000, -0.0003551800000000, 0.0000655700000000 ] - [ -0.0000380100000000, 0.0000472700000000, 0.0000694000000000 ] - [ 0.0000228200000000, -0.0005742200000000, -0.0000341400000000 ] - [ 0.0002879500000000, 0.0008932900000000, 0.0004567400000000 ] - [ 0.0003241500000000, -0.0002833600000000, -0.0001256700000000 ] - [ -0.0006813500000000, -0.0001927200000000, 0.0008241200000000 ]- atom: 34 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0002528200000000, -0.0000966600000000, 0.0000616800000000 ] - [ -0.0001069700000000, -0.0001406400000000, -0.0001780100000000 ] - [ -0.0007475200000000, 0.0005425100000000, 0.0005999900000000 ] - [ -0.0003093700000000, 0.0004247300000000, -0.0007770900000000 ] - [ 0.0040247200000000, 0.0112199100000000, -0.0102098300000000 ] - [ -0.0001005800000000, -0.0003866200000000, 0.0000058500000000 ] - [ 0.0000887600000000, 0.0001292500000000, 0.0002000800000000 ] - [ 0.0000368100000000, -0.0003085500000000, -0.0009648900000000 ] - [ 0.0002957700000000, -0.0000717600000000, -0.0002788500000000 ] - [ 0.0000102500000000, 0.0001342200000000, -0.0012202600000000 ] - [ -0.0000883700000000, -0.0000039100000000, 0.0009703700000000 ] - [ 0.0046811300000000, 0.0118754300000000, 0.0090995900000000 ] - [ 0.0001242500000000, -0.0005639000000000, -0.0002989100000000 ] - [ -0.0000447400000000, -0.0001073700000000, -0.0005533400000000 ] - [ 0.0001023000000000, 0.0000542500000000, 0.0000559200000000 ] - [ -0.0003573700000000, -0.0002773300000000, -0.0005155200000000 ] - [ 0.0001151300000000, -0.0002229000000000, 0.0001243300000000 ] - [ 0.0003249100000000, 0.0000426900000000, -0.0005073800000000 ] - [ -0.0034297900000000, 0.0020433800000000, -0.0000402900000000 ] - [ 0.0000884100000000, 0.0000621600000000, -0.0004003000000000 ] - [ -0.0041187800000000, 0.0029520000000000, -0.0002792000000000 ] - [ -0.0001063600000000, -0.0001852900000000, -0.0005524500000000 ] - [ 0.0000316500000000, 0.0000216500000000, -0.0003840900000000 ] - [ 0.0000726900000000, 0.0000397600000000, -0.0002128500000000 ] - [ -0.0009090200000000, 0.0050257400000000, 0.0027324300000000 ] - [ -0.0004219900000000, 0.0001488000000000, 0.0002316000000000 ] - [ 0.0005106900000000, -0.0007962000000000, 0.0019427300000000 ] - [ -0.0000286300000000, 0.0004762000000000, -0.0001163200000000 ] - [ 0.0015999900000000, 0.0034788000000000, 0.0002466600000000 ] - [ 0.0003034300000000, 0.0001434200000000, 0.0006871500000000 ] - [ -0.0001890500000000, -0.0002792300000000, 0.0004470600000000 ] - [ -0.0001884000000000, -0.0005444600000000, 0.0002963700000000 ] - [ 0.0002995200000000, 0.0000046200000000, -0.0001385700000000 ] - [ 0.0014655300000000, -0.0373971700000000, -0.0024782300000000 ] - [ 0.0001642800000000, 0.0009514600000000, 0.0006861300000000 ] - [ 0.0003115700000000, 0.0003474900000000, -0.0003407100000000 ] - [ -0.0000637000000000, -0.0004019100000000, -0.0002780000000000 ] - [ 0.0001944100000000, 0.0001689700000000, 0.0000396500000000 ] - [ -0.0005055800000000, 0.0002653500000000, 0.0001928500000000 ] - [ -0.0012210800000000, -0.0013993900000000, -0.0004046700000000 ] - [ 0.0005643300000000, -0.0012921700000000, -0.0009967000000000 ] - [ -0.0001661700000000, -0.0002724000000000, -0.0000102400000000 ] - [ -0.0002884100000000, 0.0006222800000000, 0.0001024400000000 ] - [ 0.0004569600000000, 0.0000356300000000, 0.0000480200000000 ] - [ -0.0000576500000000, 0.0002798500000000, 0.0002354700000000 ] - [ -0.0000170800000000, 0.0004547000000000, 0.0003953300000000 ] - [ -0.0015876900000000, 0.0006236200000000, 0.0004093200000000 ] - [ -0.0001884800000000, 0.0005185600000000, -0.0000350500000000 ] - [ 0.0002251300000000, 0.0000416100000000, 0.0005487000000000 ] - [ -0.0002193400000000, -0.0007399500000000, -0.0003028700000000 ] - [ -0.0003284700000000, 0.0003634400000000, 0.0001846200000000 ] - [ -0.0007157200000000, 0.0001723200000000, 0.0006575800000000 ] - [ 0.0001471700000000, 0.0006951200000000, -0.0004947000000000 ] - [ 0.0002588100000000, 0.0001394800000000, 0.0000279400000000 ] - [ 0.0005506200000000, 0.0000005900000000, 0.0000664800000000 ] - [ -0.0005254100000000, -0.0001576300000000, 0.0002751800000000 ] - [ 0.0001464800000000, -0.0000124500000000, 0.0009567900000000 ] - [ 0.0002157100000000, 0.0001102700000000, -0.0000561100000000 ] - [ 0.0004364000000000, -0.0002091800000000, 0.0000743400000000 ] - [ 0.0004522800000000, 0.0005832200000000, -0.0005937600000000 ] - [ 0.0006437100000000, -0.0001569200000000, 0.0001399200000000 ] - [ 0.0001190000000000, -0.0001357300000000, 0.0000507400000000 ] - [ 0.0000341100000000, 0.0002548600000000, 0.0002984500000000 ] - [ 0.0008613500000000, -0.0001872200000000, 0.0004700000000000 ] - [ -0.0003147200000000, -0.0003775500000000, -0.0000308900000000 ] - [ -0.0009036300000000, -0.0009188200000000, 0.0003796100000000 ] - [ -0.0001771200000000, 0.0007804800000000, -0.0011966600000000 ] - [ 0.0001883200000000, 0.0000433400000000, -0.0002689500000000 ] - [ 0.0001625000000000, -0.0001015100000000, 0.0001702400000000 ] - [ -0.0001156300000000, -0.0000694900000000, 0.0000564200000000 ] - [ -0.0002146000000000, -0.0008245700000000, -0.0000364200000000 ] - [ -0.0013304400000000, 0.0002528600000000, -0.0006939900000000 ] - [ 0.0004271200000000, -0.0001626400000000, 0.0002178800000000 ] - [ -0.0002278500000000, 0.0001130400000000, 0.0000437800000000 ] - [ -0.0002535800000000, 0.0017420000000000, 0.0002691000000000 ] - [ -0.0010357500000000, 0.0004071600000000, 0.0008029000000000 ] - [ 0.0004474000000000, -0.0001082200000000, -0.0001436300000000 ] - [ 0.0001686600000000, 0.0001225100000000, 0.0004880200000000 ]- atom: 34 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0002504900000000, 0.0003761400000000, 0.0002684800000000 ] - [ 0.0000261800000000, -0.0001452700000000, -0.0006261400000000 ] - [ 0.0002526300000000, -0.0002433200000000, -0.0002524400000000 ] - [ 0.0001087200000000, -0.0002011900000000, -0.0000417300000000 ] - [ -0.0043293100000000, -0.0113715800000000, 0.0095056600000000 ] - [ 0.0000871000000000, -0.0001877500000000, 0.0003222900000000 ] - [ -0.0000989800000000, 0.0004457000000000, 0.0001294300000000 ] - [ -0.0001334500000000, 0.0005890400000000, 0.0001498700000000 ] - [ -0.0000018000000000, 0.0001283100000000, -0.0005316700000000 ] - [ 0.0002859600000000, -0.0001950900000000, 0.0004070000000000 ] - [ 0.0005941800000000, -0.0002792200000000, -0.0006312900000000 ] - [ -0.0053355700000000, -0.0121166000000000, -0.0088961800000000 ] - [ -0.0001216000000000, 0.0005630400000000, 0.0002411200000000 ] - [ -0.0000041200000000, -0.0002069400000000, -0.0005048200000000 ] - [ -0.0000921300000000, -0.0000536500000000, 0.0000641200000000 ] - [ 0.0003074000000000, 0.0005921800000000, -0.0005419500000000 ] - [ -0.0001130100000000, 0.0002221800000000, 0.0000024500000000 ] - [ -0.0000239300000000, 0.0000726600000000, -0.0005508300000000 ] - [ 0.0038862500000000, -0.0021814800000000, -0.0010221500000000 ] - [ -0.0000851900000000, -0.0000638100000000, 0.0003371600000000 ] - [ 0.0036283400000000, -0.0030026600000000, -0.0007839000000000 ] - [ -0.0001433100000000, 0.0003800900000000, -0.0005063900000000 ] - [ -0.0000332200000000, -0.0000236400000000, -0.0002622800000000 ] - [ -0.0000761600000000, -0.0000421000000000, -0.0004320300000000 ] - [ 0.0005676000000000, -0.0047049500000000, -0.0031647700000000 ] - [ -0.0001499300000000, -0.0008200200000000, 0.0002081300000000 ] - [ -0.0007144100000000, 0.0012214800000000, -0.0007079200000000 ] - [ 0.0000402900000000, 0.0003724800000000, -0.0000717000000000 ] - [ -0.0007356200000000, -0.0036323400000000, 0.0001813000000000 ] - [ 0.0001618200000000, -0.0001806200000000, 0.0005391800000000 ] - [ -0.0000784900000000, -0.0001017300000000, 0.0007774500000000 ] - [ -0.0001114100000000, -0.0002857300000000, 0.0001431200000000 ] - [ 0.0001465600000000, -0.0001179700000000, -0.0002195800000000 ] - [ -0.0013115600000000, 0.0374799400000000, 0.0026158900000000 ] - [ -0.0005426200000000, 0.0001249700000000, -0.0005546800000000 ] - [ 0.0004182000000000, 0.0000870300000000, 0.0001507900000000 ] - [ 0.0000753200000000, -0.0004486000000000, 0.0000889800000000 ] - [ -0.0003562500000000, -0.0004478900000000, 0.0000212100000000 ] - [ -0.0004779100000000, 0.0001328700000000, 0.0002029200000000 ] - [ 0.0004832900000000, 0.0018040200000000, 0.0002164500000000 ] - [ -0.0004085800000000, 0.0002377300000000, 0.0013873100000000 ] - [ 0.0000407400000000, -0.0001720800000000, -0.0003443100000000 ] - [ -0.0004801800000000, 0.0002557600000000, 0.0000316900000000 ] - [ 0.0000659400000000, -0.0001444100000000, -0.0004398000000000 ] - [ 0.0003391300000000, -0.0000238000000000, 0.0001735600000000 ] - [ -0.0002450200000000, -0.0000675200000000, 0.0008246800000000 ] - [ 0.0012721800000000, 0.0002100900000000, 0.0000322300000000 ] - [ 0.0000231300000000, -0.0000161200000000, -0.0003586500000000 ] - [ 0.0002375200000000, -0.0000006400000000, 0.0006766800000000 ] - [ -0.0001525600000000, -0.0003626800000000, 0.0004401300000000 ] - [ -0.0002408700000000, 0.0003100400000000, 0.0002526800000000 ] - [ -0.0000130900000000, -0.0005639700000000, -0.0008669200000000 ] - [ 0.0000019900000000, 0.0003542100000000, 0.0008894600000000 ] - [ 0.0000505700000000, -0.0001415900000000, 0.0000375600000000 ] - [ 0.0005889600000000, 0.0002274100000000, 0.0000669700000000 ] - [ -0.0004605300000000, -0.0002379100000000, 0.0001205200000000 ] - [ -0.0003392300000000, -0.0004087500000000, 0.0002793500000000 ] - [ 0.0002324400000000, 0.0000022100000000, -0.0002998100000000 ] - [ 0.0007079200000000, -0.0000193800000000, 0.0000586500000000 ] - [ 0.0000692300000000, -0.0004689200000000, 0.0001977200000000 ] - [ -0.0007997900000000, -0.0001102800000000, -0.0000720400000000 ] - [ -0.0000377700000000, -0.0002381300000000, 0.0003578000000000 ] - [ 0.0000463300000000, 0.0001196400000000, 0.0001098700000000 ] - [ 0.0000030800000000, 0.0003418000000000, -0.0000345000000000 ] - [ -0.0000355500000000, -0.0000154400000000, -0.0003626600000000 ] - [ 0.0005836300000000, 0.0012382200000000, -0.0007403900000000 ] - [ -0.0001879000000000, -0.0008971600000000, 0.0016171700000000 ] - [ -0.0003511900000000, -0.0005424400000000, -0.0001241900000000 ] - [ 0.0001229000000000, -0.0001577100000000, 0.0002396700000000 ] - [ -0.0000154400000000, 0.0005078900000000, -0.0004054300000000 ] - [ -0.0005527600000000, -0.0000585100000000, 0.0001659100000000 ] - [ 0.0010219100000000, -0.0005696300000000, 0.0003473900000000 ] - [ 0.0004089600000000, -0.0004909000000000, 0.0001786000000000 ] - [ 0.0000762000000000, 0.0001550000000000, 0.0000242300000000 ] - [ 0.0005561100000000, -0.0017099900000000, -0.0002008700000000 ] - [ 0.0006758900000000, -0.0002894600000000, -0.0003940900000000 ] - [ 0.0002797100000000, -0.0003246000000000, -0.0000433300000000 ] - [ 0.0006656000000000, 0.0005340900000000, -0.0000933400000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005540800000000, -0.0001550800000000, -0.0001675500000000 ] - [ -0.0000200800000000, 0.0000050100000000, -0.0010409900000000 ] - [ -0.0012517100000000, 0.0019249700000000, -0.0061912100000000 ] - [ 0.0007194700000000, -0.0002630000000000, -0.0071023300000000 ] - [ -0.0074540900000000, -0.0095525200000000, 0.0136960400000000 ] - [ -0.0002393600000000, -0.0003880400000000, -0.0001180400000000 ] - [ 0.0001889000000000, 0.0003406000000000, 0.0006223400000000 ] - [ 0.0000734000000000, 0.0002753500000000, 0.0002311600000000 ] - [ -0.0000266200000000, -0.0001036300000000, -0.0010727900000000 ] - [ 0.0002581100000000, -0.0003898700000000, 0.0001603700000000 ] - [ 0.0002064500000000, -0.0001988700000000, 0.0005413400000000 ] - [ 0.0061437500000000, 0.0097518300000000, 0.0164242100000000 ] - [ 0.0003631300000000, -0.0007695000000000, -0.0005580500000000 ] - [ 0.0000295600000000, -0.0001216800000000, -0.0008081000000000 ] - [ 0.0000526900000000, -0.0000581600000000, 0.0015569800000000 ] - [ 0.0000960100000000, 0.0003334500000000, -0.0003123900000000 ] - [ -0.0003617800000000, 0.0005466800000000, -0.0002272300000000 ] - [ 0.0000412100000000, 0.0001313200000000, -0.0009330500000000 ] - [ 0.0004380000000000, 0.0004383100000000, 0.0001727100000000 ] - [ -0.0003913400000000, -0.0001221500000000, 0.0004102200000000 ] - [ 0.0000290400000000, -0.0005395900000000, 0.0014914700000000 ] - [ -0.0000544000000000, 0.0000194300000000, -0.0011695500000000 ] - [ 0.0006020500000000, 0.0003799600000000, -0.0006723000000000 ] - [ -0.0004769600000000, -0.0002433100000000, -0.0005134000000000 ] - [ -0.0029631000000000, 0.0032304000000000, 0.0028622900000000 ] - [ -0.0005034900000000, -0.0002522400000000, 0.0002424500000000 ] - [ -0.0042260600000000, 0.0020716700000000, 0.0024808400000000 ] - [ 0.0001298700000000, 0.0004083300000000, 0.0000170300000000 ] - [ 0.0012646600000000, -0.0014915100000000, 0.0000870000000000 ] - [ 0.0000762900000000, -0.0002566600000000, 0.0007363400000000 ] - [ -0.0004676600000000, -0.0001096100000000, 0.0006089000000000 ] - [ -0.0002151700000000, -0.0001508200000000, 0.0001608800000000 ] - [ 0.0003829200000000, 0.0000658100000000, -0.0000411300000000 ] - [ 0.0029624700000000, -0.0006196900000000, -0.0583116200000000 ] - [ -0.0003999800000000, -0.0023789500000000, -0.0006897400000000 ] - [ 0.0005716300000000, -0.0001347300000000, -0.0001010000000000 ] - [ -0.0001192500000000, -0.0005879700000000, -0.0001444600000000 ] - [ -0.0003776800000000, -0.0002320000000000, -0.0007200200000000 ] - [ -0.0003704900000000, 0.0003768800000000, 0.0002292500000000 ] - [ 0.0022332000000000, 0.0007459300000000, 0.0034423300000000 ] - [ 0.0041694900000000, -0.0014894900000000, 0.0013380800000000 ] - [ -0.0002001100000000, -0.0001143100000000, -0.0002948300000000 ] - [ -0.0005243500000000, 0.0002817300000000, 0.0003068700000000 ] - [ 0.0005414800000000, 0.0000375900000000, -0.0001854900000000 ] - [ 0.0001905200000000, -0.0000576600000000, 0.0000097400000000 ] - [ -0.0000951400000000, 0.0001940700000000, 0.0005756200000000 ] - [ 0.0000212500000000, 0.0003708500000000, 0.0001576700000000 ] - [ -0.0004458500000000, 0.0009476000000000, -0.0001536800000000 ] - [ 0.0002804700000000, -0.0001094600000000, 0.0005820600000000 ] - [ 0.0002695000000000, -0.0003152400000000, 0.0011097100000000 ] - [ 0.0000377900000000, 0.0002908100000000, 0.0001022500000000 ] - [ 0.0000870700000000, -0.0036862500000000, 0.0044610100000000 ] - [ -0.0000192000000000, 0.0001336900000000, 0.0011620800000000 ] - [ 0.0001474500000000, -0.0000317700000000, 0.0006362400000000 ] - [ 0.0005278700000000, 0.0003264600000000, 0.0003221100000000 ] - [ -0.0006647000000000, -0.0001303500000000, 0.0002520600000000 ] - [ -0.0001673300000000, 0.0006929700000000, 0.0013494200000000 ] - [ 0.0000244700000000, 0.0001972900000000, -0.0003435300000000 ] - [ 0.0004680800000000, -0.0000438900000000, -0.0000923700000000 ] - [ 0.0001695800000000, 0.0000904400000000, -0.0000348900000000 ] - [ -0.0000003300000000, -0.0003046600000000, 0.0046092600000000 ] - [ -0.0003208100000000, -0.0002109200000000, 0.0000010400000000 ] - [ 0.0003637400000000, 0.0000014000000000, 0.0004466600000000 ] - [ -0.0002347400000000, -0.0007007900000000, 0.0024304600000000 ] - [ 0.0002656500000000, -0.0003295300000000, -0.0008127100000000 ] - [ -0.0029744600000000, 0.0000904900000000, 0.0046987200000000 ] - [ 0.0001044200000000, -0.0033364700000000, 0.0044532900000000 ] - [ -0.0000285900000000, -0.0001138700000000, 0.0001471900000000 ] - [ 0.0001040000000000, -0.0002615500000000, 0.0003181200000000 ] - [ 0.0000256100000000, 0.0002594300000000, -0.0001199400000000 ] - [ -0.0003889100000000, -0.0002507600000000, -0.0002007000000000 ] - [ -0.0000481500000000, 0.0027037900000000, 0.0042098700000000 ] - [ 0.0003976400000000, -0.0003153600000000, 0.0001467900000000 ] - [ -0.0000481200000000, 0.0001597600000000, 0.0006871500000000 ] - [ 0.0001651000000000, -0.0001539400000000, -0.0007210800000000 ] - [ -0.0006337900000000, 0.0031106400000000, 0.0030267200000000 ] - [ 0.0002064000000000, -0.0004036500000000, 0.0000358000000000 ] - [ 0.0007293500000000, 0.0005446100000000, 0.0001040500000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000493800000000, 0.0004390000000000, 0.0004988400000000 ] - [ -0.0000605500000000, -0.0002906500000000, 0.0002324600000000 ] - [ 0.0007482200000000, -0.0016144400000000, 0.0065176100000000 ] - [ -0.0009171300000000, 0.0005033500000000, 0.0063176400000000 ] - [ 0.0067549600000000, 0.0085944600000000, -0.0138845100000000 ] - [ 0.0002305600000000, -0.0001866600000000, 0.0004523700000000 ] - [ -0.0001937100000000, 0.0002332800000000, -0.0002967300000000 ] - [ -0.0001690700000000, 0.0000120300000000, -0.0010328300000000 ] - [ 0.0003237500000000, 0.0001663300000000, 0.0002619000000000 ] - [ 0.0000334500000000, 0.0003296500000000, -0.0009660500000000 ] - [ 0.0002918200000000, -0.0000840000000000, -0.0002182500000000 ] - [ -0.0071109100000000, -0.0108292800000000, -0.0168082100000000 ] - [ -0.0003665800000000, 0.0007757800000000, 0.0004975400000000 ] - [ -0.0000752100000000, -0.0001972600000000, -0.0002501600000000 ] - [ -0.0000171600000000, 0.0001247300000000, -0.0014956000000000 ] - [ -0.0001440900000000, -0.0000147800000000, -0.0007476300000000 ] - [ 0.0003598700000000, -0.0005383800000000, 0.0003547700000000 ] - [ 0.0002513200000000, -0.0000147200000000, -0.0001249000000000 ] - [ -0.0001227000000000, -0.0005519300000000, -0.0012303500000000 ] - [ 0.0004067000000000, 0.0001509700000000, -0.0004309000000000 ] - [ -0.0003087900000000, 0.0003520700000000, -0.0025558900000000 ] - [ -0.0001945700000000, 0.0001863200000000, 0.0001110000000000 ] - [ -0.0005977800000000, -0.0003822100000000, 0.0000283000000000 ] - [ 0.0004773000000000, 0.0002393400000000, -0.0001312900000000 ] - [ 0.0026259500000000, -0.0028488100000000, -0.0032469800000000 ] - [ -0.0000690700000000, -0.0004197800000000, 0.0001961600000000 ] - [ 0.0039918600000000, -0.0016356700000000, -0.0012528300000000 ] - [ -0.0001155400000000, 0.0004403900000000, -0.0002036200000000 ] - [ -0.0003857200000000, 0.0013614600000000, 0.0003459100000000 ] - [ 0.0003863300000000, 0.0002179300000000, 0.0004912900000000 ] - [ 0.0001967900000000, -0.0002727900000000, 0.0006135400000000 ] - [ -0.0000856500000000, -0.0006802100000000, 0.0002771100000000 ] - [ 0.0000620600000000, -0.0001813900000000, -0.0003155000000000 ] - [ -0.0021084100000000, 0.0023368300000000, 0.0585135000000000 ] - [ 0.0000350200000000, 0.0034648600000000, 0.0008207300000000 ] - [ 0.0001568400000000, 0.0005694200000000, -0.0000856500000000 ] - [ 0.0001281000000000, -0.0002584800000000, -0.0000435200000000 ] - [ 0.0002233400000000, -0.0000371000000000, 0.0007862900000000 ] - [ -0.0006144900000000, 0.0000214700000000, 0.0001647600000000 ] - [ -0.0030039100000000, -0.0003393100000000, -0.0037007000000000 ] - [ -0.0040405000000000, 0.0004534500000000, -0.0009348400000000 ] - [ 0.0000725000000000, -0.0003275600000000, -0.0000651900000000 ] - [ -0.0002462300000000, 0.0005940800000000, -0.0001750300000000 ] - [ -0.0000226100000000, -0.0001502700000000, -0.0002126400000000 ] - [ 0.0000951300000000, 0.0003142100000000, 0.0004002400000000 ] - [ -0.0001686500000000, 0.0001858900000000, 0.0006537700000000 ] - [ -0.0003090600000000, 0.0004599500000000, 0.0002843100000000 ] - [ 0.0002815800000000, -0.0004456200000000, -0.0002425600000000 ] - [ 0.0001792900000000, 0.0001489600000000, 0.0006453500000000 ] - [ -0.0006432900000000, -0.0007835600000000, -0.0009784000000000 ] - [ -0.0006061100000000, 0.0003835300000000, 0.0003348600000000 ] - [ -0.0008270600000000, 0.0032707600000000, -0.0046369600000000 ] - [ 0.0001669900000000, 0.0009077000000000, -0.0007647400000000 ] - [ 0.0001574400000000, 0.0000266400000000, -0.0005711400000000 ] - [ 0.0006124600000000, -0.0000982900000000, -0.0001876400000000 ] - [ -0.0003228200000000, -0.0002660800000000, 0.0001398600000000 ] - [ -0.0000291300000000, -0.0011266400000000, -0.0001250400000000 ] - [ 0.0004224300000000, -0.0000854200000000, -0.0000154500000000 ] - [ 0.0006757500000000, -0.0001845400000000, 0.0002247900000000 ] - [ 0.0003451600000000, 0.0000105300000000, -0.0003539400000000 ] - [ -0.0001534800000000, 0.0000279400000000, -0.0045539200000000 ] - [ 0.0004024400000000, -0.0001655900000000, 0.0004109300000000 ] - [ -0.0002811300000000, 0.0003725200000000, -0.0000373700000000 ] - [ 0.0011023600000000, 0.0008654300000000, -0.0019934900000000 ] - [ -0.0006106200000000, -0.0000558300000000, 0.0004102500000000 ] - [ 0.0026145600000000, 0.0002392000000000, -0.0049682500000000 ] - [ -0.0004562600000000, 0.0031861000000000, -0.0040060400000000 ] - [ -0.0001355400000000, -0.0003846000000000, -0.0005412300000000 ] - [ 0.0001824600000000, 0.0000019300000000, 0.0000924400000000 ] - [ -0.0001513700000000, 0.0001886400000000, -0.0002383500000000 ] - [ -0.0003827000000000, -0.0006244400000000, 0.0003331800000000 ] - [ -0.0002789300000000, -0.0030430000000000, -0.0045897200000000 ] - [ 0.0004403000000000, -0.0003391100000000, 0.0002440000000000 ] - [ -0.0000994700000000, 0.0001073900000000, -0.0006205600000000 ] - [ 0.0001464800000000, 0.0001520600000000, 0.0007867100000000 ] - [ 0.0002727200000000, -0.0030287200000000, -0.0026810300000000 ] - [ 0.0005190200000000, -0.0000348000000000, -0.0002219800000000 ] - [ 0.0001020900000000, 0.0001053000000000, 0.0002951700000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000560900000000, -0.0000648900000000, 0.0003406700000000 ] - [ -0.0002765600000000, -0.0001544500000000, -0.0004540600000000 ] - [ 0.0020240600000000, 0.0005648100000000, 0.0001985500000000 ] - [ 0.0005517100000000, -0.0000293600000000, -0.0004060500000000 ] - [ 0.0077273600000000, -0.0166996300000000, -0.0057339900000000 ] - [ -0.0001029900000000, -0.0002184300000000, 0.0000515000000000 ] - [ -0.0001738800000000, 0.0001400700000000, 0.0002375000000000 ] - [ 0.0013801600000000, -0.0001431000000000, -0.0001158800000000 ] - [ -0.0001530200000000, 0.0001805700000000, -0.0003581900000000 ] - [ 0.0000958300000000, -0.0000912000000000, -0.0005254300000000 ] - [ 0.0002029900000000, -0.0002084900000000, 0.0001994800000000 ] - [ 0.0005167500000000, -0.0033346600000000, 0.0021167600000000 ] - [ -0.0001208400000000, 0.0001283300000000, -0.0000021600000000 ] - [ -0.0000850000000000, -0.0000727900000000, -0.0005251800000000 ] - [ 0.0000734700000000, -0.0001380600000000, 0.0002187900000000 ] - [ 0.0009846200000000, 0.0005327000000000, -0.0005785300000000 ] - [ -0.0006977600000000, 0.0005295800000000, -0.0012934300000000 ] - [ -0.0000932500000000, 0.0001995500000000, -0.0005479300000000 ] - [ -0.0003659900000000, -0.0002671300000000, -0.0004487700000000 ] - [ 0.0000748200000000, -0.0002426200000000, 0.0001066300000000 ] - [ 0.0000111200000000, 0.0001196400000000, -0.0004229800000000 ] - [ 0.0002392400000000, -0.0004962300000000, -0.0003897000000000 ] - [ -0.0005437500000000, 0.0002242300000000, -0.0005806300000000 ] - [ -0.0001972200000000, 0.0000845500000000, -0.0003358700000000 ] - [ -0.0016410300000000, 0.0014121800000000, 0.0019318100000000 ] - [ -0.0002151800000000, -0.0002639800000000, 0.0001323400000000 ] - [ -0.0006425500000000, -0.0008563700000000, 0.0000515300000000 ] - [ 0.0003043400000000, 0.0005966700000000, 0.0001882600000000 ] - [ 0.0467794100000000, -0.0130919800000000, 0.0234441300000000 ] - [ 0.0001965800000000, 0.0002356700000000, 0.0006206700000000 ] - [ -0.0001873600000000, -0.0002028400000000, 0.0006240800000000 ] - [ -0.0001490200000000, -0.0005560100000000, 0.0002316300000000 ] - [ 0.0001072800000000, 0.0001344900000000, 0.0000461200000000 ] - [ -0.0002829600000000, 0.0004238300000000, -0.0001773700000000 ] - [ -0.0640299300000000, 0.0346691700000000, -0.0144359200000000 ] - [ 0.0003605900000000, 0.0002242600000000, -0.0000266000000000 ] - [ 0.0001780200000000, -0.0007067900000000, -0.0000322100000000 ] - [ -0.0000749400000000, -0.0003068400000000, 0.0000217900000000 ] - [ -0.0002828700000000, 0.0002885100000000, 0.0002800700000000 ] - [ 0.0017341700000000, 0.0003927900000000, -0.0016133400000000 ] - [ -0.0013255600000000, -0.0037766100000000, 0.0039396000000000 ] - [ -0.0001131000000000, -0.0003236200000000, -0.0000366400000000 ] - [ -0.0002819700000000, 0.0005551100000000, -0.0000892500000000 ] - [ 0.0003083700000000, -0.0001089500000000, -0.0003453800000000 ] - [ 0.0000653500000000, 0.0001532400000000, 0.0003675000000000 ] - [ -0.0001893800000000, 0.0001298000000000, 0.0005848200000000 ] - [ 0.0001582300000000, 0.0001310400000000, 0.0005995500000000 ] - [ -0.0000136500000000, 0.0003851000000000, -0.0002098400000000 ] - [ 0.0003728100000000, -0.0001580600000000, 0.0005071900000000 ] - [ -0.0030553300000000, -0.0011137300000000, -0.0000225200000000 ] - [ -0.0003871800000000, 0.0003216000000000, 0.0003158400000000 ] - [ 0.0064201100000000, 0.0011873800000000, 0.0008418200000000 ] - [ 0.0035201100000000, -0.0032932800000000, -0.0088475900000000 ] - [ 0.0000649300000000, -0.0001725400000000, 0.0002370000000000 ] - [ 0.0004228700000000, 0.0001743900000000, -0.0000751900000000 ] - [ -0.0005180500000000, -0.0004286600000000, 0.0005073300000000 ] - [ -0.0001695000000000, -0.0001584300000000, 0.0016890300000000 ] - [ 0.0001794200000000, -0.0000649600000000, -0.0001761300000000 ] - [ 0.0007552600000000, -0.0008880800000000, -0.0001723600000000 ] - [ 0.0002916100000000, -0.0001250100000000, -0.0004710800000000 ] - [ -0.0005314400000000, 0.0001631700000000, 0.0004881200000000 ] - [ 0.0002154000000000, -0.0002425400000000, 0.0003423700000000 ] - [ 0.0000887200000000, 0.0002004000000000, 0.0002832800000000 ] - [ 0.0012497300000000, 0.0020076200000000, 0.0007252500000000 ] - [ 0.0001983100000000, 0.0021462000000000, 0.0027768800000000 ] - [ 0.0008764600000000, 0.0004476800000000, -0.0001923600000000 ] - [ -0.0026527000000000, -0.0014910100000000, -0.0013993700000000 ] - [ -0.0001914200000000, -0.0002867600000000, -0.0002222100000000 ] - [ 0.0001525500000000, -0.0001222900000000, 0.0003567300000000 ] - [ 0.0000073500000000, 0.0002648000000000, -0.0002075700000000 ] - [ -0.0002687700000000, 0.0002906500000000, -0.0003335900000000 ] - [ 0.0002386400000000, -0.0003501500000000, -0.0011252800000000 ] - [ 0.0002218400000000, -0.0002665600000000, 0.0000383700000000 ] - [ 0.0003715700000000, 0.0001519900000000, 0.0002379000000000 ] - [ -0.0002608100000000, 0.0002140500000000, 0.0001983100000000 ] - [ 0.0000295900000000, 0.0011430700000000, -0.0025085500000000 ] - [ 0.0003427900000000, 0.0001973600000000, -0.0004588700000000 ] - [ 0.0001242900000000, 0.0001708400000000, -0.0001812100000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004428800000000, 0.0003443400000000, -0.0000033400000000 ] - [ 0.0001971400000000, -0.0001322100000000, -0.0003515700000000 ] - [ -0.0025077400000000, -0.0002273200000000, 0.0001451100000000 ] - [ -0.0007452600000000, 0.0002676200000000, -0.0004090800000000 ] - [ -0.0079296700000000, 0.0166370100000000, 0.0048961400000000 ] - [ 0.0000937000000000, -0.0003576400000000, 0.0002818000000000 ] - [ 0.0001663300000000, 0.0004393700000000, 0.0000904400000000 ] - [ -0.0014357100000000, 0.0004306100000000, -0.0006772900000000 ] - [ 0.0004437900000000, -0.0001185000000000, -0.0004521900000000 ] - [ 0.0001980300000000, 0.0000263500000000, -0.0002880000000000 ] - [ 0.0002964400000000, -0.0000828600000000, 0.0001342800000000 ] - [ -0.0009805900000000, 0.0030381300000000, -0.0017960100000000 ] - [ 0.0001194400000000, -0.0001267700000000, -0.0000595200000000 ] - [ 0.0000368800000000, -0.0002443000000000, -0.0005319500000000 ] - [ -0.0000727900000000, 0.0001351500000000, -0.0000941700000000 ] - [ -0.0010451500000000, -0.0002165100000000, -0.0004837500000000 ] - [ 0.0006987600000000, -0.0005214000000000, 0.0014066000000000 ] - [ 0.0003847300000000, -0.0000812000000000, -0.0005108300000000 ] - [ 0.0006565200000000, 0.0001470800000000, -0.0006083300000000 ] - [ -0.0000730700000000, 0.0002390900000000, -0.0001639500000000 ] - [ -0.0002616200000000, -0.0003247900000000, -0.0006386100000000 ] - [ -0.0004878400000000, 0.0006969300000000, -0.0006650300000000 ] - [ 0.0005424900000000, -0.0002273500000000, -0.0000624700000000 ] - [ 0.0001991100000000, -0.0000847400000000, -0.0003079600000000 ] - [ 0.0012890200000000, -0.0010217200000000, -0.0023025000000000 ] - [ -0.0003487200000000, -0.0004083200000000, 0.0003011500000000 ] - [ 0.0004594900000000, 0.0012686400000000, 0.0011737200000000 ] - [ -0.0002790300000000, 0.0002603200000000, -0.0003624100000000 ] - [ -0.0475441100000000, 0.0138498000000000, -0.0241152100000000 ] - [ 0.0002760300000000, -0.0002712800000000, 0.0006054400000000 ] - [ -0.0000763100000000, -0.0001781200000000, 0.0006013600000000 ] - [ -0.0001487100000000, -0.0002774100000000, 0.0002097100000000 ] - [ 0.0003395100000000, -0.0002498500000000, -0.0004054200000000 ] - [ 0.0001250500000000, -0.0001567200000000, 0.0002585900000000 ] - [ 0.0654664700000000, -0.0347031600000000, 0.0155466000000000 ] - [ 0.0003653000000000, 0.0002143600000000, -0.0001587900000000 ] - [ -0.0001662100000000, -0.0001429400000000, -0.0001555500000000 ] - [ -0.0000737600000000, 0.0000390600000000, 0.0000405900000000 ] - [ -0.0007067600000000, 0.0001009400000000, 0.0001146200000000 ] - [ -0.0024892900000000, 0.0000238700000000, 0.0014239900000000 ] - [ 0.0014910900000000, 0.0027481900000000, -0.0035687900000000 ] - [ -0.0000120700000000, -0.0001205600000000, -0.0003182500000000 ] - [ -0.0004868000000000, 0.0003195300000000, 0.0002159400000000 ] - [ 0.0002108600000000, -0.0000014500000000, -0.0000479900000000 ] - [ 0.0002159800000000, 0.0001034800000000, 0.0000454200000000 ] - [ -0.0000753400000000, 0.0002510400000000, 0.0006423500000000 ] - [ -0.0004664700000000, 0.0006951600000000, -0.0001595600000000 ] - [ -0.0001492400000000, 0.0001155200000000, -0.0001848900000000 ] - [ 0.0000885400000000, 0.0002008800000000, 0.0007193400000000 ] - [ 0.0026825500000000, 0.0000153600000000, 0.0001489900000000 ] - [ -0.0001824800000000, 0.0003522400000000, 0.0001223700000000 ] - [ -0.0074234900000000, -0.0015859700000000, -0.0008975900000000 ] - [ -0.0033673400000000, 0.0043675800000000, 0.0093110800000000 ] - [ 0.0002422000000000, 0.0001674100000000, -0.0001728700000000 ] - [ 0.0007167500000000, 0.0000537500000000, 0.0002073800000000 ] - [ -0.0004667000000000, 0.0000284700000000, -0.0001092000000000 ] - [ -0.0000314400000000, -0.0002645600000000, -0.0004700700000000 ] - [ 0.0002656600000000, 0.0001763600000000, -0.0001823200000000 ] - [ 0.0003636400000000, 0.0006471500000000, 0.0002852000000000 ] - [ 0.0002265700000000, 0.0002293300000000, 0.0000698100000000 ] - [ 0.0003711300000000, -0.0004351200000000, -0.0004241800000000 ] - [ -0.0001359500000000, -0.0001322600000000, 0.0000680500000000 ] - [ -0.0000068700000000, 0.0001729500000000, 0.0001279400000000 ] - [ -0.0003899200000000, -0.0018571100000000, -0.0002817200000000 ] - [ -0.0005535800000000, -0.0024845900000000, -0.0031285500000000 ] - [ -0.0011874700000000, -0.0001375700000000, -0.0001539200000000 ] - [ 0.0022921700000000, 0.0013007900000000, 0.0017357600000000 ] - [ 0.0000309200000000, -0.0002055400000000, -0.0001679900000000 ] - [ 0.0001345800000000, -0.0001361300000000, 0.0000494700000000 ] - [ -0.0001327700000000, 0.0001797700000000, -0.0001509100000000 ] - [ -0.0004870200000000, -0.0011442900000000, 0.0004670400000000 ] - [ -0.0005627500000000, 0.0000197200000000, 0.0007840200000000 ] - [ 0.0006081900000000, -0.0003873500000000, 0.0003478900000000 ] - [ -0.0005164300000000, 0.0001165600000000, -0.0001699500000000 ] - [ 0.0005716700000000, -0.0002095900000000, -0.0001286500000000 ] - [ -0.0003975700000000, -0.0010211300000000, 0.0029022100000000 ] - [ 0.0003828900000000, -0.0006278700000000, 0.0002673400000000 ] - [ 0.0007115400000000, 0.0004863300000000, 0.0005736000000000 ]- atom: 35 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0003694000000000, 0.0002539900000000, -0.0000128100000000 ] - [ 0.0002737600000000, -0.0001254500000000, -0.0004022900000000 ] - [ -0.0022240300000000, 0.0005085300000000, 0.0002665900000000 ] - [ -0.0009185700000000, 0.0000633500000000, -0.0004320800000000 ] - [ -0.0146518200000000, 0.0381385500000000, 0.0113156800000000 ] - [ 0.0001720600000000, -0.0004581800000000, 0.0004266900000000 ] - [ -0.0000261000000000, 0.0001616700000000, 0.0002031900000000 ] - [ -0.0011785800000000, 0.0005514700000000, -0.0006363900000000 ] - [ 0.0003382100000000, -0.0000691300000000, -0.0005070500000000 ] - [ 0.0004334200000000, -0.0002370800000000, -0.0002239100000000 ] - [ 0.0002614100000000, -0.0000440800000000, 0.0001290000000000 ] - [ -0.0033767000000000, 0.0052299700000000, -0.0022152900000000 ] - [ 0.0001172900000000, -0.0000710600000000, -0.0001286800000000 ] - [ 0.0000397800000000, -0.0002165800000000, -0.0006112500000000 ] - [ -0.0002309400000000, -0.0000579300000000, 0.0002115600000000 ] - [ -0.0010554700000000, -0.0003582900000000, -0.0005312500000000 ] - [ 0.0005908600000000, -0.0003086200000000, 0.0008597500000000 ] - [ 0.0002641400000000, -0.0000352900000000, -0.0005288600000000 ] - [ 0.0002441200000000, 0.0001088200000000, -0.0004682600000000 ] - [ -0.0003105600000000, -0.0000465100000000, -0.0002146000000000 ] - [ -0.0000833600000000, -0.0007007200000000, -0.0004124800000000 ] - [ -0.0003740300000000, 0.0004671700000000, -0.0004911900000000 ] - [ 0.0005610200000000, 0.0000464000000000, -0.0004787100000000 ] - [ 0.0002386700000000, -0.0000048500000000, -0.0002751500000000 ] - [ 0.0024040000000000, 0.0005588700000000, -0.0041280800000000 ] - [ -0.0003204100000000, -0.0005907400000000, 0.0003714300000000 ] - [ -0.0014964600000000, 0.0022164900000000, 0.0016396300000000 ] - [ -0.0000270200000000, 0.0003197100000000, -0.0001511200000000 ] - [ -0.0393900800000000, 0.0137236700000000, -0.0244705700000000 ] - [ 0.0001130400000000, -0.0002756700000000, 0.0005800400000000 ] - [ -0.0001674100000000, -0.0000563200000000, 0.0007062400000000 ] - [ -0.0001914100000000, -0.0002953200000000, 0.0002446300000000 ] - [ 0.0003045000000000, -0.0002569000000000, -0.0004383000000000 ] - [ 0.0005393200000000, 0.0007159300000000, -0.0024084800000000 ] - [ 0.0632667600000000, -0.0695539100000000, 0.0106986200000000 ] - [ 0.0003968800000000, 0.0001520400000000, -0.0002412000000000 ] - [ -0.0001965200000000, 0.0000151500000000, -0.0002372200000000 ] - [ -0.0000517700000000, 0.0000077300000000, -0.0000712900000000 ] - [ -0.0002847300000000, 0.0002800300000000, 0.0002173700000000 ] - [ -0.0017999200000000, -0.0005093800000000, 0.0010080600000000 ] - [ 0.0014490200000000, 0.0021949700000000, -0.0036273500000000 ] - [ -0.0000713100000000, -0.0001262600000000, -0.0004243700000000 ] - [ -0.0003795200000000, 0.0003778100000000, 0.0002145600000000 ] - [ 0.0001759500000000, 0.0001273400000000, 0.0001140200000000 ] - [ 0.0001745900000000, 0.0001213200000000, 0.0001235300000000 ] - [ -0.0000120700000000, 0.0003021800000000, 0.0005992200000000 ] - [ -0.0015016300000000, 0.0020770600000000, -0.0001588400000000 ] - [ -0.0001905100000000, 0.0003153000000000, -0.0002665000000000 ] - [ 0.0000515400000000, 0.0002495600000000, 0.0007562400000000 ] - [ 0.0017380300000000, 0.0003905400000000, -0.0012963100000000 ] - [ -0.0001686900000000, 0.0003448200000000, 0.0000902400000000 ] - [ -0.0050902700000000, 0.0034228600000000, 0.0012593900000000 ] - [ -0.0017812000000000, 0.0008117500000000, 0.0052102800000000 ] - [ 0.0001350800000000, 0.0001267100000000, -0.0000095000000000 ] - [ 0.0006180700000000, -0.0000243500000000, 0.0001825600000000 ] - [ -0.0005469200000000, 0.0002671400000000, -0.0001677300000000 ] - [ 0.0002065100000000, -0.0004224800000000, 0.0003686800000000 ] - [ 0.0001937500000000, 0.0000614200000000, -0.0002224200000000 ] - [ 0.0003803200000000, 0.0007649400000000, 0.0000508400000000 ] - [ 0.0003211700000000, 0.0003086800000000, -0.0001124400000000 ] - [ 0.0002254300000000, -0.0005175500000000, -0.0003975100000000 ] - [ -0.0001104000000000, -0.0001130400000000, 0.0000456400000000 ] - [ 0.0001320200000000, 0.0000904300000000, 0.0003249200000000 ] - [ 0.0003956900000000, -0.0008554500000000, 0.0005648100000000 ] - [ 0.0000080600000000, -0.0017490600000000, 0.0002214000000000 ] - [ -0.0018181300000000, 0.0009825900000000, 0.0010155900000000 ] - [ 0.0022137000000000, 0.0039739900000000, 0.0037674500000000 ] - [ -0.0000317700000000, -0.0002723000000000, -0.0002337900000000 ] - [ 0.0002710100000000, -0.0004405700000000, -0.0002226100000000 ] - [ -0.0001456500000000, 0.0001398000000000, -0.0000961100000000 ] - [ -0.0003879000000000, -0.0002094600000000, 0.0011619900000000 ] - [ -0.0006154200000000, -0.0000352900000000, 0.0000438800000000 ] - [ 0.0005574000000000, -0.0003780600000000, 0.0002348600000000 ] - [ -0.0003355900000000, 0.0001101400000000, -0.0000295100000000 ] - [ 0.0004002100000000, -0.0000448200000000, -0.0001276700000000 ] - [ -0.0002863900000000, -0.0013973500000000, 0.0017903400000000 ] - [ 0.0003676800000000, -0.0007217500000000, 0.0002684200000000 ] - [ 0.0008853700000000, 0.0004989100000000, 0.0008218900000000 ]- atom: 35 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0001306500000000, 0.0000234000000000, 0.0003495900000000 ] - [ -0.0003560100000000, -0.0001605300000000, -0.0004019700000000 ] - [ 0.0017152000000000, -0.0002099100000000, 0.0000648200000000 ] - [ 0.0007132700000000, 0.0001484000000000, -0.0003732500000000 ] - [ 0.0137547700000000, -0.0367010300000000, -0.0116913800000000 ] - [ -0.0001845700000000, -0.0001154100000000, -0.0000980100000000 ] - [ 0.0000145700000000, 0.0004109700000000, 0.0001309900000000 ] - [ 0.0011122000000000, -0.0002766900000000, -0.0001618900000000 ] - [ -0.0000481200000000, 0.0001294600000000, -0.0003035000000000 ] - [ -0.0001489500000000, 0.0001744500000000, -0.0005926700000000 ] - [ 0.0002420300000000, -0.0002475800000000, 0.0002102000000000 ] - [ 0.0028664500000000, -0.0055108800000000, 0.0025721900000000 ] - [ -0.0001163700000000, 0.0000668600000000, 0.0000667800000000 ] - [ -0.0000890500000000, -0.0000979200000000, -0.0004468900000000 ] - [ 0.0002327100000000, 0.0000576700000000, -0.0000801900000000 ] - [ 0.0010074500000000, 0.0006729600000000, -0.0005274500000000 ] - [ -0.0005946000000000, 0.0003144600000000, -0.0007516800000000 ] - [ 0.0000360900000000, 0.0001493400000000, -0.0005283400000000 ] - [ 0.0000599300000000, -0.0002176600000000, -0.0005913900000000 ] - [ 0.0003096100000000, 0.0000476800000000, 0.0001518500000000 ] - [ -0.0001701700000000, 0.0004974400000000, -0.0006468800000000 ] - [ 0.0001259300000000, -0.0002731300000000, -0.0005643600000000 ] - [ -0.0005645200000000, -0.0000464900000000, -0.0001700900000000 ] - [ -0.0002410400000000, 0.0000069500000000, -0.0003690900000000 ] - [ -0.0027440800000000, -0.0001829000000000, 0.0037106500000000 ] - [ -0.0002458900000000, -0.0000768900000000, 0.0000616900000000 ] - [ 0.0012824700000000, -0.0017740500000000, -0.0004010800000000 ] - [ 0.0000420400000000, 0.0005309900000000, -0.0000372300000000 ] - [ 0.0389280400000000, -0.0135606500000000, 0.0240113800000000 ] - [ 0.0003529200000000, 0.0002397000000000, 0.0006456200000000 ] - [ -0.0000971100000000, -0.0003213900000000, 0.0005174700000000 ] - [ -0.0001075000000000, -0.0005356900000000, 0.0001938800000000 ] - [ 0.0001401400000000, 0.0001443500000000, 0.0000841600000000 ] - [ -0.0006881600000000, -0.0004112800000000, 0.0024350100000000 ] - [ -0.0615611700000000, 0.0686472800000000, -0.0102355900000000 ] - [ 0.0003322500000000, 0.0002821100000000, 0.0000534700000000 ] - [ 0.0002121600000000, -0.0008757800000000, 0.0000549900000000 ] - [ -0.0001002600000000, -0.0002781600000000, 0.0001353600000000 ] - [ -0.0007026900000000, 0.0001163600000000, 0.0001803000000000 ] - [ 0.0010360300000000, 0.0009205600000000, -0.0011781800000000 ] - [ -0.0012816100000000, -0.0032039800000000, 0.0039754700000000 ] - [ -0.0000530500000000, -0.0003190800000000, 0.0000709300000000 ] - [ -0.0003892800000000, 0.0005010100000000, -0.0000830500000000 ] - [ 0.0003428000000000, -0.0002385000000000, -0.0005101200000000 ] - [ 0.0001072200000000, 0.0001367700000000, 0.0002861400000000 ] - [ -0.0002528700000000, 0.0000804500000000, 0.0006254400000000 ] - [ 0.0012236600000000, -0.0013060400000000, 0.0005935200000000 ] - [ 0.0000278600000000, 0.0001860800000000, -0.0001285100000000 ] - [ 0.0004116200000000, -0.0002103100000000, 0.0004666800000000 ] - [ -0.0021082100000000, -0.0014856800000000, 0.0013849800000000 ] - [ -0.0004001700000000, 0.0003273800000000, 0.0003490600000000 ] - [ 0.0042138500000000, -0.0037669900000000, -0.0013040200000000 ] - [ 0.0019393800000000, 0.0001835900000000, -0.0048299100000000 ] - [ 0.0001736600000000, -0.0001307500000000, 0.0000749700000000 ] - [ 0.0005157500000000, 0.0002558400000000, -0.0000537600000000 ] - [ -0.0004375100000000, -0.0006725100000000, 0.0005707200000000 ] - [ -0.0004030100000000, 0.0000015000000000, 0.0008554000000000 ] - [ 0.0002521000000000, 0.0000494800000000, -0.0001340000000000 ] - [ 0.0007530600000000, -0.0010111200000000, 0.0000775400000000 ] - [ 0.0001980200000000, -0.0002012500000000, -0.0002846300000000 ] - [ -0.0003840500000000, 0.0002503300000000, 0.0004650800000000 ] - [ 0.0001918300000000, -0.0002615300000000, 0.0003664400000000 ] - [ -0.0000486200000000, 0.0002851600000000, 0.0000838700000000 ] - [ 0.0004929000000000, 0.0010312600000000, -0.0001069200000000 ] - [ -0.0003696000000000, 0.0013760800000000, -0.0006207700000000 ] - [ 0.0014834500000000, -0.0006352300000000, -0.0013325100000000 ] - [ -0.0025104600000000, -0.0041217800000000, -0.0033197100000000 ] - [ -0.0001311900000000, -0.0002249300000000, -0.0001618200000000 ] - [ 0.0000099400000000, 0.0001799600000000, 0.0006397500000000 ] - [ 0.0000194200000000, 0.0003038400000000, -0.0002610300000000 ] - [ -0.0003685900000000, -0.0006504100000000, -0.0010424000000000 ] - [ 0.0002967400000000, -0.0002981400000000, -0.0003918200000000 ] - [ 0.0002790300000000, -0.0002729700000000, 0.0001595800000000 ] - [ 0.0001904600000000, 0.0001581300000000, 0.0001011800000000 ] - [ -0.0000939900000000, 0.0000510400000000, 0.0001932200000000 ] - [ -0.0000744200000000, 0.0014947300000000, -0.0013567500000000 ] - [ 0.0003590400000000, 0.0002940100000000, -0.0004574000000000 ] - [ -0.0000618200000000, 0.0001571800000000, -0.0004401200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003795300000000, 0.0002192200000000, 0.0000255000000000 ] - [ -0.0000924200000000, 0.0000194600000000, -0.0006475300000000 ] - [ -0.0032606000000000, 0.0005786700000000, -0.0003574500000000 ] - [ -0.0015060500000000, -0.0021751900000000, -0.0005959100000000 ] - [ -0.0031341500000000, 0.0080881100000000, 0.0042512500000000 ] - [ -0.0000522900000000, -0.0002574300000000, 0.0001688700000000 ] - [ 0.0000455600000000, 0.0001180000000000, 0.0004174100000000 ] - [ 0.0000955500000000, 0.0001578600000000, -0.0003386100000000 ] - [ 0.0001874900000000, -0.0000224500000000, -0.0007240200000000 ] - [ 0.0001263500000000, -0.0002865700000000, -0.0002156000000000 ] - [ 0.0001091900000000, 0.0001384000000000, 0.0002237900000000 ] - [ 0.0048126400000000, -0.0057120000000000, 0.0051944800000000 ] - [ 0.0000137000000000, -0.0000620200000000, -0.0001871400000000 ] - [ 0.0000146400000000, -0.0001372600000000, -0.0006649100000000 ] - [ 0.0000950000000000, 0.0002338200000000, 0.0002158000000000 ] - [ -0.0000794100000000, 0.0001529800000000, -0.0004748300000000 ] - [ 0.0001616200000000, -0.0003514600000000, 0.0004559800000000 ] - [ 0.0002339800000000, 0.0000255700000000, -0.0006657400000000 ] - [ 0.0004424600000000, 0.0000257900000000, -0.0004335400000000 ] - [ -0.0001483600000000, -0.0000752200000000, 0.0001347600000000 ] - [ 0.0002115400000000, 0.0003977000000000, -0.0000199900000000 ] - [ -0.0004421900000000, 0.0008166400000000, -0.0009402500000000 ] - [ 0.0007162600000000, -0.0002385000000000, -0.0000041900000000 ] - [ -0.0002817100000000, -0.0001471900000000, -0.0005403700000000 ] - [ -0.0014526500000000, 0.0013316200000000, -0.0031265000000000 ] - [ -0.0004032100000000, -0.0004487800000000, 0.0005040100000000 ] - [ -0.0002301600000000, 0.0003066200000000, 0.0011395300000000 ] - [ -0.0000038700000000, 0.0003802700000000, -0.0000025100000000 ] - [ 0.0208904000000000, -0.0066139700000000, 0.0132438800000000 ] - [ 0.0001737400000000, -0.0002454700000000, 0.0006250700000000 ] - [ -0.0001039400000000, -0.0002095500000000, 0.0006766000000000 ] - [ -0.0001783500000000, -0.0004179200000000, 0.0002176900000000 ] - [ 0.0002254500000000, 0.0000358600000000, -0.0000714100000000 ] - [ -0.0000304100000000, 0.0008742700000000, -0.0007196400000000 ] - [ -0.0147384700000000, 0.0037210600000000, -0.0410793100000000 ] - [ 0.0003950600000000, 0.0001310500000000, -0.0001656800000000 ] - [ -0.0000040800000000, -0.0003633200000000, -0.0002960300000000 ] - [ 0.0000496200000000, -0.0002154900000000, -0.0001271600000000 ] - [ -0.0003461900000000, 0.0001886500000000, 0.0002696600000000 ] - [ 0.0026788500000000, -0.0006246200000000, -0.0018402600000000 ] - [ -0.0010325500000000, -0.0056683900000000, 0.0047471000000000 ] - [ -0.0000973600000000, -0.0001230800000000, -0.0001920500000000 ] - [ -0.0003814500000000, 0.0006110400000000, 0.0002047200000000 ] - [ 0.0002968600000000, -0.0000265600000000, -0.0002976900000000 ] - [ 0.0000758000000000, 0.0001264600000000, 0.0001536900000000 ] - [ -0.0001375100000000, 0.0001348200000000, 0.0005450800000000 ] - [ -0.0005751700000000, 0.0010618900000000, 0.0002143700000000 ] - [ -0.0001733500000000, 0.0003676800000000, -0.0002777200000000 ] - [ 0.0002746000000000, -0.0001465900000000, 0.0006884300000000 ] - [ -0.0002755200000000, 0.0010475700000000, 0.0011381400000000 ] - [ -0.0002183300000000, 0.0003776400000000, 0.0001609900000000 ] - [ -0.0011518300000000, -0.0008682500000000, 0.0003251800000000 ] - [ -0.0056948000000000, 0.0058636100000000, 0.0105359800000000 ] - [ 0.0001539900000000, -0.0002013500000000, 0.0002868800000000 ] - [ 0.0006895300000000, 0.0000198500000000, 0.0001863400000000 ] - [ -0.0004348600000000, 0.0001125700000000, -0.0002832800000000 ] - [ 0.0005405800000000, 0.0000367400000000, 0.0007342200000000 ] - [ 0.0002718500000000, 0.0001715200000000, -0.0002015100000000 ] - [ 0.0016771000000000, -0.0002842000000000, -0.0002268800000000 ] - [ 0.0001904000000000, -0.0000023300000000, -0.0001221900000000 ] - [ 0.0004179100000000, 0.0000108200000000, 0.0010805800000000 ] - [ 0.0000888700000000, -0.0002302900000000, 0.0002029300000000 ] - [ 0.0000132500000000, 0.0001701800000000, 0.0001289100000000 ] - [ -0.0005699000000000, -0.0018582600000000, -0.0002800500000000 ] - [ 0.0002131800000000, 0.0018094100000000, 0.0030955000000000 ] - [ -0.0000521900000000, 0.0005435300000000, 0.0000749100000000 ] - [ -0.0008655600000000, 0.0002784100000000, -0.0005177600000000 ] - [ -0.0000830200000000, -0.0002437400000000, -0.0001850000000000 ] - [ 0.0000649500000000, -0.0000761800000000, 0.0003241900000000 ] - [ 0.0000224200000000, 0.0003127100000000, -0.0001351500000000 ] - [ -0.0001437000000000, -0.0005544100000000, -0.0002190900000000 ] - [ -0.0002022700000000, 0.0001297100000000, -0.0006647500000000 ] - [ 0.0003211100000000, -0.0003796100000000, 0.0000862900000000 ] - [ -0.0001138400000000, 0.0001526300000000, 0.0002751100000000 ] - [ 0.0000532400000000, -0.0000619400000000, -0.0002335400000000 ] - [ 0.0002443900000000, -0.0014000600000000, 0.0043250300000000 ] - [ 0.0003542300000000, -0.0007058600000000, 0.0004427000000000 ] - [ 0.0006688200000000, 0.0001550600000000, 0.0003537300000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001235800000000, 0.0000670400000000, 0.0003079200000000 ] - [ 0.0000114400000000, -0.0003045200000000, -0.0001591100000000 ] - [ 0.0027188100000000, -0.0002752500000000, 0.0007182700000000 ] - [ 0.0013287100000000, 0.0024181200000000, -0.0002251200000000 ] - [ 0.0029330100000000, -0.0083515000000000, -0.0051434000000000 ] - [ 0.0000441800000000, -0.0003190900000000, 0.0001630100000000 ] - [ -0.0000508900000000, 0.0004579400000000, -0.0000860300000000 ] - [ -0.0002036600000000, 0.0001314400000000, -0.0004771700000000 ] - [ 0.0001044400000000, 0.0000792500000000, -0.0000888500000000 ] - [ 0.0001685600000000, 0.0002283400000000, -0.0005969400000000 ] - [ 0.0003897100000000, -0.0004227200000000, 0.0001106000000000 ] - [ -0.0053310100000000, 0.0054479800000000, -0.0048903500000000 ] - [ -0.0000142300000000, 0.0000600400000000, 0.0001227500000000 ] - [ -0.0000616800000000, -0.0001815500000000, -0.0003932200000000 ] - [ -0.0000943000000000, -0.0002351100000000, -0.0000934900000000 ] - [ 0.0000285800000000, 0.0001617100000000, -0.0005847300000000 ] - [ -0.0001478200000000, 0.0003384800000000, -0.0003149400000000 ] - [ 0.0000636900000000, 0.0000910300000000, -0.0003899700000000 ] - [ -0.0001379300000000, -0.0001376900000000, -0.0006258800000000 ] - [ 0.0001493800000000, 0.0000784500000000, -0.0001932100000000 ] - [ -0.0004593500000000, -0.0005905200000000, -0.0010369200000000 ] - [ 0.0001907000000000, -0.0006094700000000, -0.0001206500000000 ] - [ -0.0007141800000000, 0.0002337900000000, -0.0006347500000000 ] - [ 0.0002795000000000, 0.0001460700000000, -0.0001067900000000 ] - [ 0.0011400900000000, -0.0009627800000000, 0.0027549500000000 ] - [ -0.0001640300000000, -0.0002311200000000, -0.0000638200000000 ] - [ 0.0000341100000000, 0.0001017600000000, 0.0000806600000000 ] - [ 0.0000117700000000, 0.0004703400000000, -0.0001867400000000 ] - [ -0.0206961000000000, 0.0068410700000000, -0.0130876200000000 ] - [ 0.0002901600000000, 0.0002082000000000, 0.0005997600000000 ] - [ -0.0001617700000000, -0.0001716500000000, 0.0005480800000000 ] - [ -0.0001202700000000, -0.0004090400000000, 0.0002214700000000 ] - [ 0.0002202300000000, -0.0001480800000000, -0.0002854500000000 ] - [ -0.0001291400000000, -0.0006156200000000, 0.0007901900000000 ] - [ 0.0152313100000000, -0.0031483600000000, 0.0413879100000000 ] - [ 0.0003352900000000, 0.0003035400000000, -0.0000225500000000 ] - [ 0.0000155100000000, -0.0004831100000000, 0.0001043600000000 ] - [ -0.0001996000000000, -0.0000539600000000, 0.0001891500000000 ] - [ -0.0006374100000000, 0.0002082300000000, 0.0001248600000000 ] - [ -0.0033899800000000, 0.0010525100000000, 0.0016279000000000 ] - [ 0.0011672800000000, 0.0045996300000000, -0.0043398400000000 ] - [ -0.0000279500000000, -0.0003195700000000, -0.0001642700000000 ] - [ -0.0003889900000000, 0.0002631300000000, -0.0000700900000000 ] - [ 0.0002212100000000, -0.0000836700000000, -0.0000960300000000 ] - [ 0.0002084400000000, 0.0001309900000000, 0.0002531700000000 ] - [ -0.0001286100000000, 0.0002474600000000, 0.0006795300000000 ] - [ 0.0002726200000000, -0.0002364100000000, 0.0002216500000000 ] - [ 0.0000069200000000, 0.0001359200000000, -0.0001197800000000 ] - [ 0.0001893000000000, 0.0001847500000000, 0.0005355800000000 ] - [ -0.0001041900000000, -0.0021476200000000, -0.0009825500000000 ] - [ -0.0003491600000000, 0.0002963600000000, 0.0002765800000000 ] - [ 0.0003414400000000, 0.0004388300000000, -0.0003840600000000 ] - [ 0.0057511700000000, -0.0047076000000000, -0.0099870200000000 ] - [ 0.0001546200000000, 0.0001979300000000, -0.0002238300000000 ] - [ 0.0004533000000000, 0.0002096300000000, -0.0000521800000000 ] - [ -0.0005514100000000, -0.0005097800000000, 0.0006798900000000 ] - [ -0.0007478800000000, -0.0004530600000000, 0.0004727200000000 ] - [ 0.0001765200000000, -0.0000613700000000, -0.0001543100000000 ] - [ -0.0005272100000000, 0.0000640200000000, 0.0003478500000000 ] - [ 0.0003257700000000, 0.0001095800000000, -0.0002692200000000 ] - [ -0.0005712300000000, -0.0002763700000000, -0.0010089300000000 ] - [ -0.0000077100000000, -0.0001464600000000, 0.0002076500000000 ] - [ 0.0000695900000000, 0.0002013700000000, 0.0002825300000000 ] - [ 0.0013761100000000, 0.0019909900000000, 0.0007049000000000 ] - [ -0.0005688600000000, -0.0021575100000000, -0.0034155500000000 ] - [ -0.0002565800000000, -0.0002130500000000, -0.0004437900000000 ] - [ 0.0005109100000000, -0.0004267200000000, 0.0008828000000000 ] - [ -0.0000809000000000, -0.0002561200000000, -0.0002092500000000 ] - [ 0.0002213300000000, -0.0001803600000000, 0.0000826300000000 ] - [ -0.0001480600000000, 0.0001320500000000, -0.0002210000000000 ] - [ -0.0006278400000000, -0.0003059700000000, 0.0003557400000000 ] - [ -0.0001247700000000, -0.0004649100000000, 0.0003223500000000 ] - [ 0.0005176200000000, -0.0002760300000000, 0.0003099100000000 ] - [ -0.0000375800000000, 0.0001149900000000, -0.0002072900000000 ] - [ 0.0002555200000000, 0.0000645400000000, 0.0002991400000000 ] - [ -0.0006116900000000, 0.0015930400000000, -0.0040229900000000 ] - [ 0.0003713500000000, 0.0002727800000000, -0.0006297600000000 ] - [ 0.0001702100000000, 0.0005004100000000, 0.0000429900000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001083000000000, -0.0001217700000000, 0.0002543800000000 ] - [ -0.0001428400000000, -0.0001911000000000, -0.0004063500000000 ] - [ -0.0003930800000000, 0.0000819100000000, 0.0000726000000000 ] - [ -0.0004385700000000, 0.0000004400000000, -0.0003884600000000 ] - [ 0.0001432000000000, -0.0001793400000000, -0.0004934200000000 ] - [ -0.0000627600000000, -0.0002247100000000, 0.0000665300000000 ] - [ 0.0206428300000000, 0.0167164700000000, 0.0034041200000000 ] - [ 0.0007192100000000, 0.0009074500000000, 0.0011894500000000 ] - [ 0.0009928600000000, 0.0007578900000000, -0.0010965800000000 ] - [ -0.0001211200000000, -0.0000629700000000, -0.0005614400000000 ] - [ -0.0000416900000000, -0.0002877200000000, 0.0006224400000000 ] - [ -0.0011993800000000, -0.0000770100000000, 0.0000580900000000 ] - [ -0.0005273700000000, 0.0001382400000000, -0.0002092900000000 ] - [ -0.0000120900000000, -0.0002898900000000, -0.0006463500000000 ] - [ 0.0003324300000000, -0.0002009000000000, -0.0001576500000000 ] - [ 0.0035270500000000, -0.0014109200000000, 0.0024470600000000 ] - [ -0.0003965800000000, -0.0000528100000000, 0.0001955000000000 ] - [ 0.0000619900000000, 0.0002698100000000, -0.0005806700000000 ] - [ 0.0003203400000000, 0.0001425700000000, -0.0004751200000000 ] - [ 0.0001243300000000, -0.0000441400000000, 0.0000857800000000 ] - [ -0.0002394800000000, -0.0008408200000000, -0.0004508200000000 ] - [ -0.0001685300000000, 0.0001942400000000, -0.0004825300000000 ] - [ -0.0000374200000000, 0.0000110500000000, -0.0003382300000000 ] - [ -0.0006716600000000, -0.0003102300000000, 0.0002605100000000 ] - [ -0.0001267800000000, 0.0001359900000000, -0.0001039400000000 ] - [ 0.0038629200000000, 0.0010055100000000, -0.0010116800000000 ] - [ -0.0001364900000000, 0.0005596100000000, 0.0003796900000000 ] - [ 0.0002450800000000, 0.0007213200000000, -0.0001185800000000 ] - [ 0.0003622600000000, -0.0006267200000000, 0.0006688900000000 ] - [ 0.0003818200000000, 0.0000349800000000, 0.0008819000000000 ] - [ -0.0000847500000000, -0.0003076900000000, 0.0006264600000000 ] - [ -0.0002036400000000, -0.0014814200000000, 0.0001620500000000 ] - [ 0.0000559200000000, 0.0000655300000000, -0.0000800800000000 ] - [ 0.0002077300000000, 0.0002819200000000, 0.0001548300000000 ] - [ 0.0000279900000000, 0.0009144100000000, 0.0002134800000000 ] - [ 0.0044173300000000, -0.0005001400000000, 0.0043758600000000 ] - [ 0.0000573600000000, -0.0004775200000000, 0.0000426700000000 ] - [ 0.0006323700000000, -0.0008902100000000, -0.0003170300000000 ] - [ -0.0442665200000000, -0.0207733100000000, -0.0045503300000000 ] - [ 0.0001176200000000, 0.0006685100000000, -0.0000247100000000 ] - [ 0.0019893700000000, 0.0013036800000000, 0.0009456100000000 ] - [ -0.0000566600000000, -0.0002443100000000, -0.0001496800000000 ] - [ -0.0026334700000000, -0.0000906000000000, -0.0016311500000000 ] - [ 0.0002986400000000, -0.0000196700000000, -0.0002394200000000 ] - [ 0.0021059800000000, 0.0011508700000000, 0.0008563300000000 ] - [ 0.0002540700000000, 0.0003189800000000, 0.0009282500000000 ] - [ -0.0000364400000000, 0.0002535700000000, 0.0001782000000000 ] - [ -0.0010889200000000, 0.0005783800000000, -0.0010831300000000 ] - [ 0.0003019200000000, -0.0006076200000000, 0.0006410800000000 ] - [ -0.0002129800000000, -0.0004724200000000, 0.0001238000000000 ] - [ -0.0002877500000000, 0.0003401500000000, 0.0002414500000000 ] - [ -0.0002936800000000, -0.0001893300000000, -0.0002215900000000 ] - [ 0.0000633900000000, 0.0005374000000000, 0.0002267300000000 ] - [ 0.0002916900000000, 0.0001599000000000, 0.0000526700000000 ] - [ 0.0004547500000000, 0.0002186500000000, 0.0000707300000000 ] - [ -0.0003990700000000, -0.0001742400000000, 0.0002272100000000 ] - [ 0.0011583400000000, -0.0003587100000000, -0.0005151900000000 ] - [ 0.0000354100000000, -0.0000365400000000, -0.0005983700000000 ] - [ 0.0022071200000000, 0.0013528800000000, -0.0038057000000000 ] - [ 0.0032518700000000, 0.0010698200000000, 0.0003358800000000 ] - [ 0.0001897400000000, -0.0002497300000000, -0.0001375700000000 ] - [ 0.0000672000000000, -0.0001217300000000, 0.0001606200000000 ] - [ 0.0014651000000000, -0.0009339000000000, 0.0007078900000000 ] - [ 0.0004470500000000, 0.0000812500000000, 0.0002356000000000 ] - [ -0.0000751100000000, -0.0001551400000000, -0.0001925200000000 ] - [ -0.0000845000000000, 0.0001272800000000, -0.0000419000000000 ] - [ -0.0002386300000000, -0.0000467900000000, 0.0001284900000000 ] - [ -0.0001139700000000, -0.0002584200000000, -0.0001629600000000 ] - [ 0.0001314700000000, -0.0003195700000000, 0.0002071400000000 ] - [ 0.0025625800000000, 0.0019617100000000, 0.0017842600000000 ] - [ -0.0002818500000000, -0.0000532400000000, 0.0000895200000000 ] - [ -0.0002993400000000, -0.0001238800000000, -0.0003415000000000 ] - [ 0.0002344300000000, -0.0003076300000000, -0.0002116600000000 ] - [ 0.0001620100000000, 0.0000564800000000, 0.0004162900000000 ] - [ -0.0007519200000000, 0.0017508000000000, -0.0028450600000000 ] - [ -0.0000437000000000, 0.0000777900000000, 0.0000892300000000 ] - [ 0.0004151600000000, -0.0002493600000000, -0.0000211300000000 ] - [ 0.0007404900000000, -0.0005832900000000, -0.0001174500000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003939700000000, 0.0003993900000000, 0.0000756900000000 ] - [ 0.0000669000000000, -0.0000951300000000, -0.0003998800000000 ] - [ -0.0001062900000000, 0.0002108500000000, 0.0002595600000000 ] - [ 0.0002378100000000, 0.0002194200000000, -0.0004212000000000 ] - [ -0.0003517700000000, -0.0000316100000000, -0.0003136800000000 ] - [ 0.0000511900000000, -0.0003480300000000, 0.0002627000000000 ] - [ -0.0212268900000000, -0.0168545600000000, -0.0031305400000000 ] - [ -0.0008062000000000, -0.0006452000000000, -0.0019948900000000 ] - [ -0.0007410600000000, -0.0006874500000000, 0.0002887200000000 ] - [ 0.0004075100000000, -0.0000020300000000, -0.0002483100000000 ] - [ 0.0005435700000000, 0.0000058500000000, -0.0002880700000000 ] - [ 0.0007023400000000, -0.0002220600000000, 0.0002694800000000 ] - [ 0.0005312200000000, -0.0001381300000000, 0.0001493400000000 ] - [ -0.0000389900000000, -0.0000271000000000, -0.0004092200000000 ] - [ -0.0003326000000000, 0.0002013200000000, 0.0002882100000000 ] - [ -0.0035052300000000, 0.0016197600000000, -0.0034254300000000 ] - [ 0.0003995200000000, 0.0000546600000000, -0.0000703000000000 ] - [ 0.0002305600000000, -0.0001531200000000, -0.0004787300000000 ] - [ -0.0000264400000000, -0.0002534100000000, -0.0005823500000000 ] - [ -0.0001235300000000, 0.0000451600000000, -0.0001495100000000 ] - [ -0.0000093900000000, 0.0006438900000000, -0.0006063700000000 ] - [ -0.0000785900000000, 0.0000072600000000, -0.0005752200000000 ] - [ 0.0000367600000000, -0.0000143600000000, -0.0003084700000000 ] - [ 0.0006806600000000, 0.0003017000000000, -0.0009078100000000 ] - [ -0.0002307900000000, 0.0002611100000000, -0.0002908700000000 ] - [ -0.0045383300000000, -0.0016378900000000, 0.0015465000000000 ] - [ -0.0000575700000000, -0.0001406600000000, 0.0008469300000000 ] - [ -0.0002349600000000, 0.0001288500000000, -0.0000625900000000 ] - [ 0.0005144700000000, 0.0004702100000000, -0.0002275800000000 ] - [ 0.0000789500000000, -0.0000766300000000, 0.0003393200000000 ] - [ -0.0001802300000000, -0.0000738700000000, 0.0005993600000000 ] - [ -0.0000916300000000, 0.0006656400000000, 0.0002800400000000 ] - [ 0.0003882100000000, -0.0001768200000000, -0.0002768000000000 ] - [ -0.0003627700000000, -0.0000154700000000, -0.0000903900000000 ] - [ -0.0003958600000000, 0.0001870000000000, -0.0000774500000000 ] - [ -0.0036292500000000, 0.0009924000000000, -0.0045028400000000 ] - [ -0.0000469800000000, -0.0003714200000000, -0.0002301200000000 ] - [ -0.0007794100000000, 0.0006236500000000, 0.0003780500000000 ] - [ 0.0439956700000000, 0.0219655000000000, 0.0047294900000000 ] - [ -0.0008538900000000, -0.0002524300000000, -0.0001627100000000 ] - [ -0.0018426600000000, -0.0023506100000000, -0.0005473300000000 ] - [ -0.0000691400000000, -0.0001994800000000, -0.0002090000000000 ] - [ 0.0018729300000000, 0.0009922300000000, 0.0018005300000000 ] - [ 0.0002224500000000, -0.0000907600000000, -0.0001555700000000 ] - [ -0.0018436500000000, -0.0008966900000000, -0.0004603600000000 ] - [ -0.0005038900000000, 0.0000779800000000, 0.0003102600000000 ] - [ -0.0002622800000000, 0.0005814100000000, 0.0002632300000000 ] - [ 0.0009450400000000, -0.0000802300000000, 0.0007080100000000 ] - [ 0.0001554000000000, 0.0006561600000000, 0.0005798000000000 ] - [ -0.0001615700000000, -0.0006281400000000, 0.0000071700000000 ] - [ -0.0002811200000000, 0.0003336200000000, 0.0001950300000000 ] - [ -0.0004475500000000, -0.0002246400000000, 0.0000338200000000 ] - [ 0.0000879200000000, 0.0005139800000000, 0.0001704500000000 ] - [ 0.0000161500000000, -0.0001626200000000, 0.0000108600000000 ] - [ 0.0006848200000000, 0.0000076600000000, 0.0000622200000000 ] - [ -0.0005869000000000, -0.0002223500000000, 0.0001688500000000 ] - [ -0.0013449600000000, -0.0000612200000000, 0.0017324800000000 ] - [ 0.0004111900000000, 0.0001553700000000, 0.0002355400000000 ] - [ -0.0011033800000000, -0.0016354600000000, 0.0039879300000000 ] - [ -0.0027517300000000, -0.0009904400000000, -0.0007403300000000 ] - [ -0.0003471500000000, -0.0000149000000000, 0.0002033600000000 ] - [ 0.0000134400000000, -0.0002525000000000, 0.0002501800000000 ] - [ -0.0014110500000000, 0.0013259800000000, -0.0003102200000000 ] - [ 0.0004209000000000, 0.0000740800000000, 0.0002018000000000 ] - [ -0.0002735400000000, -0.0002354200000000, -0.0002011500000000 ] - [ -0.0002368200000000, 0.0002008400000000, -0.0003157600000000 ] - [ -0.0001275900000000, -0.0000715300000000, 0.0002807000000000 ] - [ -0.0000546500000000, -0.0002426600000000, -0.0002277800000000 ] - [ 0.0001548500000000, 0.0000586600000000, 0.0002014400000000 ] - [ -0.0027933700000000, -0.0015550800000000, -0.0021955600000000 ] - [ -0.0004845900000000, -0.0008244900000000, 0.0000395600000000 ] - [ -0.0000207100000000, -0.0002023000000000, -0.0000233100000000 ] - [ 0.0006021000000000, -0.0003483300000000, 0.0006102300000000 ] - [ -0.0003070500000000, 0.0002104400000000, -0.0003496000000000 ] - [ 0.0010591900000000, -0.0017623100000000, 0.0029411300000000 ] - [ -0.0003211800000000, 0.0000390400000000, 0.0003227800000000 ] - [ 0.0003109900000000, -0.0001846400000000, -0.0001662400000000 ] - [ 0.0001084700000000, 0.0012231200000000, 0.0005028000000000 ]- atom: 39 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0003693800000000, -0.0003055200000000, -0.0000544300000000 ] - [ -0.0003892400000000, -0.0000980400000000, -0.0001987100000000 ] - [ -0.0001935500000000, 0.0001348400000000, 0.0002440900000000 ] - [ -0.0002634900000000, -0.0000406900000000, -0.0004464900000000 ] - [ -0.0002248400000000, -0.0001615500000000, -0.0005629200000000 ] - [ -0.0000247400000000, -0.0003092700000000, 0.0003084500000000 ] - [ 0.0049050400000000, 0.0137727900000000, 0.0010032700000000 ] - [ -0.0004235700000000, 0.0013110200000000, -0.0006838400000000 ] - [ -0.0010736300000000, 0.0026265000000000, 0.0016134600000000 ] - [ 0.0004480900000000, 0.0000938500000000, -0.0002367200000000 ] - [ 0.0001023900000000, -0.0003986900000000, -0.0000338100000000 ] - [ -0.0006764100000000, -0.0002246000000000, 0.0002637600000000 ] - [ 0.0000328000000000, 0.0001980300000000, -0.0001820800000000 ] - [ -0.0001698000000000, -0.0001803000000000, -0.0005989100000000 ] - [ 0.0000763800000000, -0.0007172300000000, 0.0003387600000000 ] - [ -0.0042280000000000, 0.0050982800000000, -0.0053480600000000 ] - [ 0.0002817100000000, 0.0000671000000000, -0.0002171900000000 ] - [ 0.0003695200000000, -0.0003397700000000, -0.0003136800000000 ] - [ 0.0001412300000000, -0.0002217600000000, -0.0006498500000000 ] - [ 0.0000396000000000, -0.0001836600000000, 0.0000811200000000 ] - [ -0.0002745800000000, -0.0004253700000000, -0.0004968500000000 ] - [ 0.0000654700000000, 0.0002680000000000, -0.0004674100000000 ] - [ 0.0000517700000000, -0.0001492000000000, -0.0003960100000000 ] - [ 0.0005054400000000, 0.0034117100000000, -0.0049271600000000 ] - [ 0.0000059000000000, 0.0002387800000000, -0.0002219100000000 ] - [ 0.0038898500000000, -0.0002070400000000, -0.0040144200000000 ] - [ -0.0000620700000000, 0.0002621900000000, 0.0006269700000000 ] - [ -0.0001923100000000, -0.0006520600000000, -0.0010087100000000 ] - [ 0.0004977500000000, -0.0000804300000000, 0.0002525900000000 ] - [ 0.0000828100000000, -0.0006810200000000, -0.0002882300000000 ] - [ -0.0001161200000000, -0.0000526300000000, 0.0006248800000000 ] - [ -0.0001590600000000, 0.0010315300000000, -0.0001972900000000 ] - [ 0.0003258700000000, -0.0001778300000000, -0.0001949100000000 ] - [ 0.0001255000000000, 0.0003246700000000, 0.0001228000000000 ] - [ -0.0002099300000000, 0.0004969000000000, -0.0000161400000000 ] - [ -0.0038726900000000, 0.0265971400000000, 0.0178594000000000 ] - [ 0.0003844700000000, -0.0005588700000000, 0.0001587300000000 ] - [ -0.0009322900000000, 0.0006500200000000, 0.0003421000000000 ] - [ 0.0030408300000000, -0.0560209200000000, -0.0137731200000000 ] - [ -0.0005491000000000, 0.0003199200000000, 0.0001068800000000 ] - [ 0.0019135700000000, 0.0008966000000000, 0.0005943900000000 ] - [ -0.0001149400000000, -0.0002461600000000, -0.0002033000000000 ] - [ 0.0034403100000000, 0.0040422800000000, 0.0074933600000000 ] - [ 0.0002157300000000, -0.0000551000000000, -0.0001257600000000 ] - [ -0.0008227800000000, 0.0001432700000000, 0.0009553500000000 ] - [ -0.0031251400000000, -0.0013457500000000, -0.0021529300000000 ] - [ -0.0005783600000000, 0.0002304500000000, 0.0000285100000000 ] - [ 0.0004150100000000, -0.0006896400000000, -0.0004796000000000 ] - [ 0.0004090800000000, -0.0006966500000000, 0.0009871500000000 ] - [ 0.0000250500000000, -0.0002349200000000, -0.0002347900000000 ] - [ -0.0002464700000000, 0.0004093100000000, 0.0000715600000000 ] - [ -0.0003015800000000, -0.0002392700000000, -0.0001340600000000 ] - [ 0.0000517700000000, 0.0005202200000000, 0.0002648600000000 ] - [ 0.0001635100000000, -0.0001010400000000, 0.0000121700000000 ] - [ 0.0007095000000000, -0.0000281200000000, -0.0000301600000000 ] - [ -0.0005607800000000, -0.0003316500000000, 0.0003492200000000 ] - [ 0.0010847100000000, -0.0000403600000000, -0.0000578600000000 ] - [ 0.0000757200000000, 0.0006531900000000, 0.0001361600000000 ] - [ -0.0024720000000000, -0.0024715300000000, 0.0050916900000000 ] - [ 0.0016122700000000, -0.0004016800000000, -0.0000722500000000 ] - [ -0.0001475500000000, -0.0000710000000000, 0.0000622400000000 ] - [ 0.0001572900000000, -0.0001292200000000, 0.0000475800000000 ] - [ -0.0011774700000000, 0.0008715600000000, 0.0000668200000000 ] - [ 0.0003299000000000, -0.0000438100000000, 0.0001979900000000 ] - [ -0.0002446700000000, -0.0002027500000000, -0.0003454900000000 ] - [ -0.0001732800000000, 0.0002493000000000, -0.0001921600000000 ] - [ -0.0000848900000000, -0.0000397400000000, 0.0002767500000000 ] - [ 0.0001483900000000, 0.0000557400000000, -0.0001680800000000 ] - [ 0.0001535900000000, 0.0000260600000000, 0.0001267000000000 ] - [ -0.0013564100000000, -0.0006057900000000, -0.0019376700000000 ] - [ -0.0005647200000000, -0.0008836000000000, 0.0003164700000000 ] - [ -0.0004474800000000, 0.0000969300000000, -0.0001791900000000 ] - [ 0.0007745600000000, -0.0003343300000000, 0.0009957600000000 ] - [ -0.0000443800000000, 0.0002754800000000, -0.0002521800000000 ] - [ 0.0005638900000000, 0.0015354200000000, -0.0011791100000000 ] - [ -0.0000306200000000, -0.0000237100000000, 0.0003165500000000 ] - [ 0.0002959200000000, -0.0000404000000000, -0.0003719100000000 ] - [ -0.0017526400000000, 0.0045335900000000, 0.0013068000000000 ]- atom: 39 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0001254800000000, 0.0005817200000000, 0.0003837800000000 ] - [ 0.0003024000000000, -0.0001864100000000, -0.0006082600000000 ] - [ -0.0003036200000000, 0.0001601500000000, 0.0000854500000000 ] - [ 0.0000708600000000, 0.0002650400000000, -0.0003657900000000 ] - [ 0.0000138600000000, -0.0000520200000000, -0.0002440500000000 ] - [ 0.0000128500000000, -0.0002653500000000, 0.0000194100000000 ] - [ -0.0049426400000000, -0.0132102400000000, -0.0007249400000000 ] - [ 0.0003276800000000, -0.0010222400000000, -0.0001231100000000 ] - [ 0.0013145300000000, -0.0025330000000000, -0.0024464600000000 ] - [ -0.0001594700000000, -0.0001559900000000, -0.0005735700000000 ] - [ 0.0003935500000000, 0.0001236200000000, 0.0003776400000000 ] - [ 0.0001839500000000, -0.0000749000000000, 0.0000685300000000 ] - [ -0.0000319900000000, -0.0001981600000000, 0.0001203700000000 ] - [ 0.0001227400000000, -0.0001348300000000, -0.0004608500000000 ] - [ -0.0000750300000000, 0.0007233900000000, -0.0002143000000000 ] - [ 0.0043675200000000, -0.0049768000000000, 0.0044785600000000 ] - [ -0.0002805600000000, -0.0000658900000000, 0.0003380900000000 ] - [ -0.0000699300000000, 0.0004543400000000, -0.0007456600000000 ] - [ 0.0001589300000000, 0.0001065200000000, -0.0004065700000000 ] - [ -0.0000385800000000, 0.0001857800000000, -0.0001423500000000 ] - [ 0.0000263700000000, 0.0002279800000000, -0.0005588100000000 ] - [ -0.0003137400000000, -0.0000703200000000, -0.0005928800000000 ] - [ -0.0000533900000000, 0.0001480800000000, -0.0002493200000000 ] - [ -0.0004311100000000, -0.0032443800000000, 0.0040811000000000 ] - [ -0.0003636800000000, 0.0001566600000000, -0.0001730600000000 ] - [ -0.0043734100000000, -0.0004009300000000, 0.0043739900000000 ] - [ -0.0001335000000000, 0.0001575800000000, 0.0005990300000000 ] - [ 0.0001963500000000, 0.0014947100000000, 0.0008118900000000 ] - [ 0.0003634500000000, -0.0000796600000000, 0.0001842100000000 ] - [ 0.0003839300000000, 0.0006580500000000, 0.0014847400000000 ] - [ -0.0001490900000000, -0.0003298000000000, 0.0006015900000000 ] - [ -0.0001388600000000, -0.0018595600000000, 0.0006343900000000 ] - [ 0.0001173300000000, 0.0000669900000000, -0.0001595100000000 ] - [ -0.0002834600000000, -0.0000601200000000, -0.0000619200000000 ] - [ -0.0001602000000000, 0.0006031600000000, 0.0001468100000000 ] - [ 0.0045597900000000, -0.0269262700000000, -0.0188612400000000 ] - [ -0.0003706000000000, -0.0002931400000000, -0.0003496900000000 ] - [ 0.0007866600000000, -0.0009158800000000, -0.0002833600000000 ] - [ -0.0040844600000000, 0.0571257300000000, 0.0151407700000000 ] - [ -0.0001965400000000, 0.0000945500000000, -0.0002865600000000 ] - [ -0.0017637500000000, -0.0019572400000000, -0.0002035400000000 ] - [ -0.0000102600000000, -0.0001979800000000, -0.0001546000000000 ] - [ -0.0042330100000000, -0.0031646200000000, -0.0073834000000000 ] - [ 0.0003053700000000, -0.0000546500000000, -0.0002697800000000 ] - [ 0.0011058500000000, 0.0001400700000000, -0.0005374500000000 ] - [ 0.0028477600000000, 0.0017253000000000, 0.0033474400000000 ] - [ 0.0002741200000000, 0.0006011200000000, 0.0004083800000000 ] - [ -0.0005623300000000, 0.0011855900000000, 0.0000995600000000 ] - [ 0.0000568800000000, 0.0007300100000000, 0.0002341800000000 ] - [ -0.0003959900000000, -0.0008675900000000, 0.0003626900000000 ] - [ -0.0003219000000000, 0.0002632000000000, 0.0003653800000000 ] - [ -0.0004385500000000, -0.0001754900000000, -0.0000526500000000 ] - [ 0.0000976700000000, 0.0005319300000000, 0.0001318700000000 ] - [ 0.0001455200000000, 0.0000988200000000, 0.0000554800000000 ] - [ 0.0004310400000000, 0.0002573700000000, 0.0001663200000000 ] - [ -0.0004255500000000, -0.0000658300000000, 0.0000486700000000 ] - [ -0.0013023400000000, -0.0003840500000000, 0.0012877500000000 ] - [ 0.0003762700000000, -0.0005469600000000, -0.0004996100000000 ] - [ 0.0035689400000000, 0.0021919400000000, -0.0049005900000000 ] - [ -0.0010959000000000, 0.0005091000000000, -0.0003080800000000 ] - [ -0.0000118100000000, -0.0001921900000000, 0.0000096300000000 ] - [ -0.0000798900000000, -0.0002417200000000, 0.0003604600000000 ] - [ 0.0012458100000000, -0.0004839200000000, 0.0003293300000000 ] - [ 0.0005384400000000, 0.0001993200000000, 0.0002413000000000 ] - [ -0.0001065600000000, -0.0001903700000000, -0.0000502800000000 ] - [ -0.0001472900000000, 0.0000794100000000, -0.0001661700000000 ] - [ -0.0002805300000000, -0.0000766400000000, 0.0001345400000000 ] - [ -0.0003144300000000, -0.0005514900000000, -0.0002206000000000 ] - [ 0.0001332700000000, -0.0002880100000000, 0.0002819400000000 ] - [ 0.0012172000000000, 0.0010445000000000, 0.0015713900000000 ] - [ -0.0002049000000000, 0.0000025900000000, -0.0001819800000000 ] - [ 0.0001311100000000, -0.0004283800000000, -0.0001722300000000 ] - [ 0.0000674400000000, -0.0003183200000000, -0.0005940300000000 ] - [ -0.0000978600000000, -0.0000126300000000, 0.0003254100000000 ] - [ -0.0002747900000000, -0.0015703900000000, 0.0012441800000000 ] - [ -0.0003378300000000, 0.0001415100000000, 0.0000938400000000 ] - [ 0.0004305400000000, -0.0003899700000000, 0.0001826000000000 ] - [ 0.0025579100000000, -0.0038215100000000, -0.0008854200000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003335200000000, 0.0003396800000000, -0.0002648000000000 ] - [ 0.0002471700000000, -0.0002492600000000, -0.0001661200000000 ] - [ -0.0002505300000000, 0.0001866500000000, -0.0000116700000000 ] - [ -0.0000491600000000, 0.0003015800000000, -0.0001936000000000 ] - [ -0.0000679600000000, -0.0001597900000000, -0.0006485300000000 ] - [ -0.0000936900000000, -0.0002654200000000, 0.0000514500000000 ] - [ 0.0045516500000000, 0.0012957200000000, 0.0049020300000000 ] - [ -0.0016517100000000, -0.0012606400000000, 0.0002096300000000 ] - [ -0.0013991200000000, 0.0037120300000000, 0.0013607400000000 ] - [ -0.0001465000000000, 0.0001240300000000, -0.0008545800000000 ] - [ -0.0000346200000000, 0.0000727200000000, 0.0002577700000000 ] - [ -0.0002178600000000, -0.0001676100000000, 0.0001710300000000 ] - [ -0.0001722300000000, -0.0000960600000000, 0.0001710400000000 ] - [ -0.0004834700000000, -0.0004738200000000, -0.0004170900000000 ] - [ 0.0001470400000000, 0.0002829400000000, 0.0004597600000000 ] - [ 0.0017109100000000, -0.0018102300000000, 0.0016143000000000 ] - [ -0.0001525900000000, -0.0000372300000000, -0.0003486600000000 ] - [ -0.0000520000000000, 0.0003479900000000, -0.0006993600000000 ] - [ 0.0003057100000000, 0.0000917100000000, -0.0005820600000000 ] - [ 0.0001157900000000, 0.0000973300000000, -0.0003084800000000 ] - [ -0.0000073600000000, 0.0001065200000000, -0.0005348500000000 ] - [ 0.0001078300000000, 0.0000987700000000, -0.0005163800000000 ] - [ 0.0000224200000000, 0.0000359000000000, -0.0004077100000000 ] - [ 0.0001166900000000, -0.0060071800000000, 0.0044460600000000 ] - [ -0.0000759000000000, 0.0002063400000000, -0.0002468900000000 ] - [ 0.0023818700000000, -0.0004751900000000, -0.0018718900000000 ] - [ -0.0000698000000000, 0.0001495300000000, 0.0006899100000000 ] - [ -0.0002851000000000, -0.0003308800000000, -0.0007538200000000 ] - [ 0.0005020300000000, -0.0002436000000000, 0.0004561600000000 ] - [ 0.0001932200000000, 0.0001624400000000, 0.0003205000000000 ] - [ -0.0001460100000000, -0.0003659900000000, 0.0006565400000000 ] - [ -0.0004737600000000, 0.0012548700000000, -0.0019938200000000 ] - [ 0.0000370800000000, -0.0000492500000000, -0.0002525200000000 ] - [ -0.0001182900000000, 0.0001044500000000, 0.0000630000000000 ] - [ -0.0001012600000000, 0.0006189600000000, 0.0001378900000000 ] - [ -0.0003775800000000, 0.0192317200000000, 0.0216247600000000 ] - [ 0.0002515800000000, -0.0004312300000000, 0.0003976100000000 ] - [ 0.0002639100000000, -0.0006641900000000, -0.0000650500000000 ] - [ -0.0051881900000000, -0.0187133900000000, -0.0510919300000000 ] - [ -0.0007433000000000, 0.0002811300000000, 0.0005791600000000 ] - [ -0.0007172900000000, -0.0013424900000000, -0.0011035200000000 ] - [ -0.0000540200000000, -0.0003384700000000, -0.0001626300000000 ] - [ 0.0036641400000000, 0.0085533000000000, 0.0102881500000000 ] - [ 0.0003324100000000, -0.0000167900000000, -0.0001794800000000 ] - [ -0.0012758300000000, 0.0007501800000000, 0.0003322600000000 ] - [ 0.0023894400000000, 0.0013107900000000, 0.0028895700000000 ] - [ -0.0001154800000000, 0.0005185300000000, 0.0002713300000000 ] - [ -0.0004291200000000, -0.0017121800000000, -0.0012225300000000 ] - [ 0.0000792700000000, 0.0005817100000000, 0.0002179800000000 ] - [ 0.0001235000000000, -0.0003007100000000, -0.0004177900000000 ] - [ -0.0002281900000000, 0.0004378600000000, 0.0001576400000000 ] - [ -0.0001974000000000, -0.0002821900000000, -0.0001461000000000 ] - [ -0.0000206400000000, 0.0005474800000000, 0.0002690700000000 ] - [ 0.0001734900000000, 0.0001611900000000, -0.0000136500000000 ] - [ 0.0006065700000000, -0.0000410400000000, -0.0000446200000000 ] - [ -0.0004640600000000, -0.0003893100000000, 0.0004113100000000 ] - [ -0.0015862600000000, -0.0001530700000000, 0.0024411700000000 ] - [ 0.0000685500000000, 0.0002385400000000, 0.0009856900000000 ] - [ -0.0032702900000000, -0.0022822700000000, 0.0046539400000000 ] - [ 0.0000505200000000, -0.0002764500000000, 0.0003382100000000 ] - [ -0.0001325400000000, -0.0001899000000000, 0.0000931500000000 ] - [ 0.0002655000000000, -0.0002583300000000, 0.0002013100000000 ] - [ 0.0002675700000000, 0.0015156900000000, 0.0010239100000000 ] - [ 0.0002937700000000, -0.0000313700000000, 0.0001225200000000 ] - [ -0.0000506900000000, -0.0003146100000000, -0.0000918700000000 ] - [ -0.0002964700000000, 0.0001817700000000, -0.0001778300000000 ] - [ -0.0001867500000000, -0.0000737800000000, 0.0001534800000000 ] - [ -0.0001555900000000, -0.0002939800000000, -0.0003193000000000 ] - [ 0.0001939200000000, -0.0001617700000000, 0.0001148100000000 ] - [ 0.0007531000000000, 0.0002254400000000, 0.0006604900000000 ] - [ -0.0006391400000000, -0.0010272800000000, 0.0002208700000000 ] - [ -0.0002094700000000, -0.0001412700000000, -0.0004721700000000 ] - [ 0.0012186100000000, -0.0003401100000000, 0.0010869400000000 ] - [ 0.0006884000000000, -0.0002177500000000, 0.0009953000000000 ] - [ -0.0010427000000000, -0.0013997000000000, 0.0011639700000000 ] - [ -0.0001174300000000, -0.0000527400000000, 0.0003501700000000 ] - [ 0.0002700200000000, 0.0000881200000000, -0.0003310800000000 ] - [ 0.0008201600000000, -0.0007751100000000, -0.0011002000000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001592700000000, -0.0000736600000000, 0.0005979200000000 ] - [ -0.0003319700000000, -0.0000346100000000, -0.0006455600000000 ] - [ -0.0002467300000000, 0.0001086800000000, 0.0003413600000000 ] - [ -0.0001467800000000, -0.0000811900000000, -0.0006177000000000 ] - [ -0.0001416000000000, -0.0000535400000000, -0.0001558000000000 ] - [ 0.0000814800000000, -0.0003092700000000, 0.0002771400000000 ] - [ -0.0044433200000000, -0.0005930200000000, -0.0045196000000000 ] - [ 0.0014961300000000, 0.0015366500000000, -0.0009979100000000 ] - [ 0.0016826000000000, -0.0037047900000000, -0.0021951300000000 ] - [ 0.0004387200000000, -0.0001844400000000, 0.0000474500000000 ] - [ 0.0005378500000000, -0.0003608500000000, 0.0000741200000000 ] - [ -0.0002752700000000, -0.0001315200000000, 0.0001618200000000 ] - [ 0.0001715400000000, 0.0000970000000000, -0.0002349800000000 ] - [ 0.0004403500000000, 0.0001607400000000, -0.0006432800000000 ] - [ -0.0001464800000000, -0.0002922300000000, -0.0003305700000000 ] - [ -0.0016992600000000, 0.0020718800000000, -0.0026483600000000 ] - [ 0.0001611700000000, 0.0000383600000000, 0.0004697600000000 ] - [ 0.0003527000000000, -0.0002360100000000, -0.0003575000000000 ] - [ -0.0000071000000000, -0.0002111000000000, -0.0004746100000000 ] - [ -0.0001174400000000, -0.0000949700000000, 0.0002514700000000 ] - [ -0.0002419200000000, -0.0003041200000000, -0.0005205700000000 ] - [ -0.0003567000000000, 0.0000995900000000, -0.0005438400000000 ] - [ -0.0000246600000000, -0.0000376400000000, -0.0002362400000000 ] - [ -0.0000866400000000, 0.0062470400000000, -0.0052081000000000 ] - [ -0.0002809600000000, 0.0001884600000000, -0.0001472900000000 ] - [ -0.0028374000000000, -0.0001524100000000, 0.0022443500000000 ] - [ -0.0001259200000000, 0.0002714600000000, 0.0005348900000000 ] - [ 0.0002898400000000, 0.0011658400000000, 0.0005368600000000 ] - [ 0.0003627800000000, 0.0000838000000000, -0.0000201600000000 ] - [ 0.0002861800000000, -0.0001775800000000, 0.0009126400000000 ] - [ -0.0001203900000000, -0.0000153100000000, 0.0005680200000000 ] - [ 0.0001823100000000, -0.0020890800000000, 0.0024267500000000 ] - [ 0.0004076100000000, -0.0000642900000000, -0.0001021100000000 ] - [ -0.0000384700000000, 0.0001621400000000, -0.0000032700000000 ] - [ -0.0002667200000000, 0.0004805200000000, -0.0000067800000000 ] - [ 0.0010940100000000, -0.0198319400000000, -0.0227229100000000 ] - [ -0.0002391600000000, -0.0004171000000000, -0.0005860900000000 ] - [ -0.0004143500000000, 0.0003988600000000, 0.0001247700000000 ] - [ 0.0040905600000000, 0.0200353900000000, 0.0525866700000000 ] - [ 0.0000002000000000, 0.0001337600000000, -0.0007592600000000 ] - [ 0.0008545900000000, 0.0002813000000000, 0.0014916800000000 ] - [ -0.0000711600000000, -0.0001050400000000, -0.0001949400000000 ] - [ -0.0044535100000000, -0.0077270000000000, -0.0102335400000000 ] - [ 0.0001864700000000, -0.0000925500000000, -0.0002154400000000 ] - [ 0.0015574500000000, -0.0005115400000000, 0.0000780700000000 ] - [ -0.0027136200000000, -0.0009366400000000, -0.0017293500000000 ] - [ -0.0001836800000000, 0.0003196800000000, 0.0001716900000000 ] - [ 0.0002807500000000, 0.0021909400000000, 0.0008675700000000 ] - [ 0.0003833800000000, -0.0005434100000000, 0.0010072100000000 ] - [ -0.0004929200000000, -0.0007971400000000, 0.0005453300000000 ] - [ -0.0003396900000000, 0.0002346100000000, 0.0002790100000000 ] - [ -0.0005427600000000, -0.0001321200000000, -0.0000427000000000 ] - [ 0.0001688700000000, 0.0005033100000000, 0.0001274300000000 ] - [ 0.0001339900000000, -0.0001659200000000, 0.0000821800000000 ] - [ 0.0005313300000000, 0.0002727600000000, 0.0001789700000000 ] - [ -0.0005224800000000, -0.0000083700000000, -0.0000151100000000 ] - [ 0.0014106900000000, -0.0002695500000000, -0.0012456800000000 ] - [ 0.0003733200000000, -0.0001416200000000, -0.0013160200000000 ] - [ 0.0043332800000000, 0.0019986300000000, -0.0044334100000000 ] - [ 0.0004888000000000, 0.0003955500000000, -0.0007247200000000 ] - [ -0.0000280100000000, -0.0000717600000000, -0.0000209500000000 ] - [ -0.0001873800000000, -0.0001167700000000, 0.0002085100000000 ] - [ -0.0001967400000000, -0.0011234800000000, -0.0006348800000000 ] - [ 0.0005741300000000, 0.0001871000000000, 0.0003158200000000 ] - [ -0.0003019600000000, -0.0000764700000000, -0.0003047000000000 ] - [ -0.0000239500000000, 0.0001477500000000, -0.0001791700000000 ] - [ -0.0001775900000000, -0.0000436700000000, 0.0002576400000000 ] - [ -0.0000063600000000, -0.0002063000000000, -0.0000729100000000 ] - [ 0.0000916300000000, -0.0000983900000000, 0.0002938000000000 ] - [ -0.0008857500000000, 0.0002233800000000, -0.0010214700000000 ] - [ -0.0001320600000000, 0.0001370800000000, -0.0000899300000000 ] - [ -0.0001066200000000, -0.0001892900000000, 0.0001225000000000 ] - [ -0.0003712200000000, -0.0003089700000000, -0.0006824200000000 ] - [ -0.0008452700000000, 0.0004950700000000, -0.0009335600000000 ] - [ 0.0013412600000000, 0.0013880600000000, -0.0011102400000000 ] - [ -0.0002511200000000, 0.0001712500000000, 0.0000588300000000 ] - [ 0.0004557200000000, -0.0005197300000000, 0.0001416900000000 ] - [ 0.0000221200000000, 0.0014096900000000, 0.0014948800000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010685500000000, 0.0001909600000000, -0.0018401900000000 ] - [ 0.0001403700000000, -0.0001000100000000, 0.0001206800000000 ] - [ -0.0002727500000000, 0.0001164300000000, 0.0001610000000000 ] - [ -0.0001263800000000, 0.0000400200000000, -0.0004324100000000 ] - [ -0.0001240900000000, -0.0000107200000000, -0.0004744400000000 ] - [ 0.0000631700000000, -0.0002890800000000, 0.0001878600000000 ] - [ 0.0093264200000000, 0.0101261400000000, 0.0044945600000000 ] - [ 0.0006972000000000, -0.0003596800000000, -0.0025350500000000 ] - [ 0.0052369400000000, 0.0058084700000000, -0.0071445300000000 ] - [ 0.0000615200000000, 0.0000055200000000, -0.0006211300000000 ] - [ 0.0005241400000000, -0.0000999400000000, 0.0001655100000000 ] - [ -0.0003940500000000, -0.0001100200000000, 0.0004354800000000 ] - [ 0.0007243100000000, -0.0005327300000000, 0.0005202100000000 ] - [ -0.0003268000000000, -0.0006994000000000, -0.0007326800000000 ] - [ 0.0007155500000000, -0.0003365900000000, 0.0006441800000000 ] - [ -0.0001665200000000, 0.0001442900000000, -0.0004398900000000 ] - [ -0.0001793800000000, 0.0000561400000000, 0.0000151200000000 ] - [ 0.0001540500000000, 0.0002179900000000, -0.0003007900000000 ] - [ 0.0002014500000000, -0.0000979500000000, -0.0005209000000000 ] - [ 0.0000183800000000, -0.0000242900000000, -0.0002685200000000 ] - [ -0.0002003500000000, 0.0005191100000000, -0.0007023700000000 ] - [ 0.0001759100000000, 0.0001961400000000, -0.0004980900000000 ] - [ 0.0000655800000000, -0.0000007400000000, -0.0003924400000000 ] - [ -0.0001263900000000, -0.0001398800000000, -0.0003531400000000 ] - [ 0.0003157600000000, -0.0002120300000000, -0.0001778000000000 ] - [ -0.0004263600000000, 0.0002649500000000, 0.0010861600000000 ] - [ -0.0000405500000000, 0.0000976000000000, 0.0007023100000000 ] - [ -0.0009434600000000, -0.0009830500000000, -0.0009892000000000 ] - [ 0.0003853000000000, -0.0000998800000000, 0.0002244700000000 ] - [ 0.0002695000000000, -0.0001533300000000, 0.0010706600000000 ] - [ -0.0001226000000000, -0.0002227600000000, 0.0006944500000000 ] - [ -0.0011203300000000, 0.0043913900000000, 0.0006957000000000 ] - [ 0.0007053300000000, 0.0001181700000000, -0.0005175100000000 ] - [ -0.0000952600000000, -0.0001055100000000, 0.0000802700000000 ] - [ -0.0002612000000000, 0.0005462700000000, 0.0000003500000000 ] - [ 0.0073604400000000, 0.0079963200000000, 0.0042056500000000 ] - [ 0.0001268200000000, -0.0006023400000000, 0.0000563500000000 ] - [ 0.0001554200000000, -0.0001694000000000, 0.0002328600000000 ] - [ 0.0014941200000000, 0.0002339000000000, -0.0012194500000000 ] - [ -0.0007046200000000, 0.0002558700000000, -0.0000213700000000 ] - [ 0.0002534100000000, -0.0005039200000000, 0.0001442000000000 ] - [ -0.0000787800000000, -0.0002940100000000, -0.0001919200000000 ] - [ 0.0018782400000000, -0.0037095200000000, 0.0000943400000000 ] - [ 0.0001744700000000, -0.0000164400000000, -0.0001452400000000 ] - [ -0.0547920400000000, 0.0014737300000000, 0.0263144300000000 ] - [ 0.0008015100000000, 0.0022294100000000, -0.0002317000000000 ] - [ -0.0001715600000000, 0.0004151300000000, 0.0002214500000000 ] - [ -0.0006251600000000, 0.0004021900000000, -0.0009200500000000 ] - [ 0.0002100700000000, 0.0000126800000000, 0.0006243900000000 ] - [ -0.0001781000000000, -0.0007102600000000, -0.0000131800000000 ] - [ -0.0003203000000000, 0.0003790600000000, 0.0001086400000000 ] - [ -0.0003584400000000, -0.0001826500000000, -0.0000874400000000 ] - [ 0.0001224200000000, 0.0004782000000000, 0.0002139800000000 ] - [ 0.0002168900000000, 0.0000641700000000, -0.0002899400000000 ] - [ 0.0004390200000000, 0.0000251200000000, 0.0000670900000000 ] - [ -0.0005050700000000, -0.0002033400000000, 0.0002495900000000 ] - [ 0.0000194400000000, -0.0001793300000000, 0.0006855600000000 ] - [ 0.0002475000000000, 0.0005935900000000, 0.0006089800000000 ] - [ -0.0006234100000000, -0.0003769900000000, -0.0014357600000000 ] - [ 0.0268815400000000, -0.0205613000000000, -0.0286695600000000 ] - [ -0.0001507400000000, -0.0001146900000000, -0.0000061000000000 ] - [ 0.0001888800000000, -0.0002139900000000, 0.0002690400000000 ] - [ 0.0000128600000000, -0.0000583400000000, 0.0005891000000000 ] - [ 0.0004238900000000, 0.0000515700000000, 0.0001987600000000 ] - [ -0.0001114000000000, -0.0002289800000000, -0.0001483000000000 ] - [ -0.0002084200000000, 0.0001517000000000, -0.0002237000000000 ] - [ -0.0001869200000000, -0.0000352000000000, 0.0001936700000000 ] - [ 0.0001471900000000, -0.0000430500000000, -0.0002314100000000 ] - [ 0.0002151400000000, -0.0000672000000000, 0.0001638800000000 ] - [ -0.0002161300000000, -0.0022285200000000, -0.0004139400000000 ] - [ -0.0003554700000000, -0.0004709900000000, 0.0000779500000000 ] - [ -0.0002961000000000, -0.0000249000000000, -0.0003894500000000 ] - [ 0.0016219800000000, -0.0016031200000000, 0.0012357800000000 ] - [ -0.0003719600000000, -0.0008843800000000, 0.0027131200000000 ] - [ 0.0008831300000000, 0.0001364400000000, 0.0029151800000000 ] - [ -0.0001687100000000, 0.0000080400000000, 0.0001674000000000 ] - [ 0.0003564900000000, -0.0001607100000000, -0.0001370000000000 ] - [ 0.0002694900000000, 0.0004744700000000, 0.0000662600000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005592400000000, 0.0001020500000000, 0.0021728400000000 ] - [ -0.0002176200000000, -0.0001873400000000, -0.0009248500000000 ] - [ -0.0002238500000000, 0.0001768400000000, 0.0001711700000000 ] - [ -0.0000728400000000, 0.0001819100000000, -0.0003740200000000 ] - [ -0.0000854000000000, -0.0002025500000000, -0.0003340200000000 ] - [ -0.0000729500000000, -0.0002866000000000, 0.0001419600000000 ] - [ -0.0093134700000000, -0.0094040700000000, -0.0040973100000000 ] - [ -0.0007929000000000, 0.0006560300000000, 0.0017326300000000 ] - [ -0.0049800500000000, -0.0057485200000000, 0.0062753100000000 ] - [ 0.0002280700000000, -0.0000666900000000, -0.0001901900000000 ] - [ -0.0000250800000000, -0.0001866800000000, 0.0001715700000000 ] - [ -0.0000971500000000, -0.0001868200000000, -0.0001082900000000 ] - [ -0.0007181200000000, 0.0005313600000000, -0.0005799500000000 ] - [ 0.0002719500000000, 0.0003820800000000, -0.0003248200000000 ] - [ -0.0006786300000000, 0.0003028400000000, -0.0004995900000000 ] - [ 0.0001212800000000, 0.0001711500000000, -0.0006166400000000 ] - [ 0.0001800400000000, -0.0000540000000000, 0.0001122300000000 ] - [ 0.0001427200000000, -0.0001020300000000, -0.0007557900000000 ] - [ 0.0000952900000000, -0.0000186600000000, -0.0005369100000000 ] - [ -0.0000181600000000, 0.0000242400000000, 0.0002060700000000 ] - [ -0.0000544700000000, -0.0007064600000000, -0.0003610200000000 ] - [ -0.0004224500000000, 0.0000056100000000, -0.0005608300000000 ] - [ -0.0000674100000000, -0.0000018700000000, -0.0002530600000000 ] - [ 0.0001260700000000, 0.0001387200000000, -0.0002920200000000 ] - [ -0.0006740400000000, 0.0006152100000000, -0.0002174600000000 ] - [ -0.0001494000000000, -0.0009500900000000, -0.0006418600000000 ] - [ -0.0001531700000000, 0.0003212600000000, 0.0005239400000000 ] - [ 0.0009384900000000, 0.0018122700000000, 0.0007738800000000 ] - [ 0.0004820300000000, -0.0000556900000000, 0.0002110200000000 ] - [ 0.0001969200000000, 0.0001170500000000, 0.0001564000000000 ] - [ -0.0001430700000000, -0.0001575400000000, 0.0005319300000000 ] - [ 0.0008259700000000, -0.0051343200000000, -0.0002849700000000 ] - [ -0.0002819500000000, -0.0002414200000000, 0.0001633900000000 ] - [ -0.0000616500000000, 0.0003724200000000, -0.0000147200000000 ] - [ -0.0001107800000000, 0.0005554600000000, 0.0001328800000000 ] - [ -0.0065117700000000, -0.0074078100000000, -0.0043271000000000 ] - [ -0.0001164300000000, -0.0002492200000000, -0.0002412200000000 ] - [ -0.0003013100000000, -0.0000984300000000, -0.0001679700000000 ] - [ -0.0024553500000000, 0.0001802200000000, 0.0016137000000000 ] - [ -0.0000356000000000, 0.0001630500000000, -0.0001616700000000 ] - [ -0.0001028700000000, -0.0005474700000000, 0.0002481600000000 ] - [ -0.0000466800000000, -0.0001506000000000, -0.0001659800000000 ] - [ -0.0026051800000000, 0.0045259500000000, 0.0000173500000000 ] - [ 0.0003436700000000, -0.0000926600000000, -0.0002486000000000 ] - [ 0.0553412900000000, -0.0019528100000000, -0.0270395200000000 ] - [ -0.0010524600000000, -0.0018577500000000, 0.0014482200000000 ] - [ -0.0001304000000000, 0.0004215600000000, 0.0002192200000000 ] - [ 0.0004548000000000, 0.0000947900000000, 0.0005070100000000 ] - [ 0.0002506400000000, 0.0000310700000000, 0.0006033100000000 ] - [ -0.0001961300000000, -0.0003982700000000, 0.0001433900000000 ] - [ -0.0002470400000000, 0.0002933400000000, 0.0003273300000000 ] - [ -0.0003821200000000, -0.0002319800000000, -0.0001004900000000 ] - [ 0.0000274700000000, 0.0005728800000000, 0.0001832600000000 ] - [ 0.0000937500000000, -0.0000645800000000, 0.0003542000000000 ] - [ 0.0006981500000000, 0.0002024700000000, 0.0000659700000000 ] - [ -0.0004813400000000, -0.0001934000000000, 0.0001474300000000 ] - [ -0.0002200500000000, -0.0002417100000000, 0.0005403200000000 ] - [ 0.0001989600000000, -0.0004846900000000, -0.0009700700000000 ] - [ 0.0017751500000000, 0.0001554900000000, 0.0015835400000000 ] - [ -0.0268498100000000, 0.0211777400000000, 0.0293341100000000 ] - [ -0.0000066100000000, -0.0001523300000000, 0.0000720000000000 ] - [ -0.0001060500000000, -0.0001594000000000, 0.0001434400000000 ] - [ 0.0000704000000000, 0.0004307500000000, -0.0001787300000000 ] - [ 0.0004444600000000, 0.0001049200000000, 0.0002387600000000 ] - [ -0.0002378300000000, -0.0001633900000000, -0.0002452600000000 ] - [ -0.0001136000000000, 0.0001769700000000, -0.0001346500000000 ] - [ -0.0001782100000000, -0.0000823200000000, 0.0002156200000000 ] - [ -0.0003086300000000, -0.0004600200000000, -0.0001642800000000 ] - [ 0.0000720800000000, -0.0001923400000000, 0.0002445900000000 ] - [ 0.0000848200000000, 0.0026327500000000, 0.0000997200000000 ] - [ -0.0004131900000000, -0.0004119900000000, 0.0000537000000000 ] - [ -0.0000219200000000, -0.0003047500000000, 0.0000356900000000 ] - [ -0.0007637600000000, 0.0009394400000000, -0.0008176900000000 ] - [ 0.0002328000000000, 0.0011485100000000, -0.0026537200000000 ] - [ -0.0005757800000000, -0.0001466000000000, -0.0028529700000000 ] - [ -0.0001981900000000, 0.0001065600000000, 0.0002461600000000 ] - [ 0.0003691400000000, -0.0002716500000000, -0.0000521400000000 ] - [ 0.0005657800000000, 0.0001825400000000, 0.0003269500000000 ]- atom: 45 displacement: [ -0.0049999999945442, 0.0086602540409943, 0.0000000000000000 ] forces: - [ -0.0006033800000000, -0.0000424100000000, 0.0016886500000000 ] - [ -0.0002201700000000, -0.0002337300000000, -0.0010750800000000 ] - [ -0.0002184600000000, 0.0001975600000000, 0.0000927800000000 ] - [ 0.0000863000000000, 0.0003362700000000, -0.0006737600000000 ] - [ -0.0000714400000000, -0.0003230500000000, -0.0002409800000000 ] - [ -0.0001855300000000, -0.0002463300000000, 0.0001086800000000 ] - [ 0.0074082800000000, 0.0116386100000000, 0.0111927400000000 ] - [ -0.0013822000000000, 0.0010591100000000, 0.0006945300000000 ] - [ -0.0003828600000000, 0.0230324800000000, -0.0054326400000000 ] - [ 0.0002523500000000, -0.0000759700000000, -0.0002172200000000 ] - [ 0.0000952300000000, -0.0002230900000000, 0.0003446200000000 ] - [ 0.0000329300000000, -0.0002896500000000, 0.0003399200000000 ] - [ -0.0012385000000000, 0.0009710300000000, -0.0005423500000000 ] - [ -0.0000823800000000, -0.0001873400000000, -0.0009133900000000 ] - [ 0.0003546000000000, -0.0001887100000000, -0.0000766600000000 ] - [ -0.0001128000000000, 0.0003730300000000, -0.0006280100000000 ] - [ 0.0001986900000000, 0.0000283500000000, 0.0000897300000000 ] - [ 0.0003208500000000, -0.0001061300000000, -0.0007182800000000 ] - [ 0.0002005000000000, -0.0002561400000000, -0.0005046600000000 ] - [ -0.0000737800000000, 0.0000584400000000, 0.0001645000000000 ] - [ -0.0001626600000000, -0.0012516300000000, -0.0000759400000000 ] - [ -0.0004368900000000, 0.0001195000000000, -0.0005932700000000 ] - [ -0.0000606200000000, -0.0001011100000000, -0.0002959500000000 ] - [ 0.0000045200000000, -0.0001180700000000, -0.0002430900000000 ] - [ -0.0007147300000000, 0.0006679100000000, -0.0003710000000000 ] - [ -0.0011115900000000, -0.0001674100000000, 0.0003448400000000 ] - [ -0.0001381500000000, 0.0002947200000000, 0.0005614200000000 ] - [ 0.0013150100000000, 0.0012414000000000, 0.0000999700000000 ] - [ 0.0004476500000000, -0.0000527400000000, 0.0002351800000000 ] - [ 0.0000860200000000, -0.0000991400000000, 0.0003439300000000 ] - [ -0.0001613000000000, -0.0001316300000000, 0.0005760100000000 ] - [ 0.0015520100000000, -0.0040422700000000, -0.0001026900000000 ] - [ 0.0006967400000000, -0.0000083700000000, 0.0000548300000000 ] - [ -0.0001094700000000, 0.0003817600000000, -0.0001530800000000 ] - [ -0.0001268400000000, 0.0005578400000000, 0.0000969000000000 ] - [ -0.0000846500000000, -0.0016416100000000, -0.0015168600000000 ] - [ 0.0000437800000000, -0.0003475500000000, -0.0000960600000000 ] - [ -0.0002781600000000, -0.0001045900000000, -0.0003285600000000 ] - [ -0.0005988400000000, 0.0007075900000000, 0.0014589200000000 ] - [ -0.0002371900000000, 0.0027702100000000, -0.0001727100000000 ] - [ -0.0000700000000000, -0.0005772800000000, 0.0004221600000000 ] - [ 0.0000147000000000, -0.0001506800000000, -0.0001898600000000 ] - [ -0.0027361300000000, 0.0017580700000000, 0.0007305200000000 ] - [ 0.0004292900000000, -0.0001239100000000, -0.0002505600000000 ] - [ 0.0293616000000000, -0.0699572400000000, -0.0326673500000000 ] - [ -0.0016397800000000, 0.0000210500000000, 0.0011973700000000 ] - [ -0.0001287800000000, 0.0002297700000000, 0.0000960500000000 ] - [ 0.0001404600000000, 0.0001470400000000, 0.0000022200000000 ] - [ 0.0001878100000000, -0.0001368600000000, 0.0005180000000000 ] - [ -0.0001987300000000, -0.0007803200000000, 0.0000598300000000 ] - [ -0.0002422800000000, 0.0003895100000000, 0.0003504900000000 ] - [ -0.0004052600000000, -0.0001474500000000, -0.0001331700000000 ] - [ 0.0000705100000000, 0.0004844000000000, 0.0001872400000000 ] - [ 0.0001483100000000, -0.0000822300000000, 0.0003554100000000 ] - [ 0.0006587200000000, 0.0002231000000000, 0.0000381900000000 ] - [ -0.0003248300000000, -0.0001326000000000, 0.0001979100000000 ] - [ -0.0000392000000000, -0.0002420800000000, 0.0004695900000000 ] - [ 0.0003385200000000, -0.0003572500000000, -0.0006971400000000 ] - [ 0.0018737400000000, 0.0003294100000000, 0.0011272400000000 ] - [ -0.0305963800000000, 0.0257224800000000, 0.0296128500000000 ] - [ -0.0000652300000000, -0.0001011400000000, 0.0001676900000000 ] - [ -0.0001082200000000, -0.0001421600000000, 0.0000835300000000 ] - [ 0.0001693500000000, 0.0002264800000000, -0.0001430300000000 ] - [ 0.0004771300000000, 0.0000815100000000, 0.0002433000000000 ] - [ -0.0002593400000000, -0.0001966000000000, -0.0001937700000000 ] - [ -0.0001154300000000, 0.0001581900000000, -0.0001435000000000 ] - [ -0.0002039000000000, -0.0000724300000000, 0.0002083300000000 ] - [ -0.0001834800000000, -0.0002453500000000, -0.0001153300000000 ] - [ 0.0000530900000000, -0.0001754900000000, 0.0002711400000000 ] - [ -0.0001296500000000, 0.0094685400000000, -0.0010444300000000 ] - [ -0.0004092200000000, -0.0002501900000000, 0.0001142300000000 ] - [ -0.0001113800000000, -0.0002047600000000, -0.0000161600000000 ] - [ -0.0007939000000000, 0.0006294100000000, 0.0004283300000000 ] - [ -0.0003413600000000, 0.0008198900000000, -0.0029466900000000 ] - [ 0.0002756600000000, -0.0011815000000000, -0.0024028300000000 ] - [ -0.0001822700000000, 0.0002288500000000, 0.0003542400000000 ] - [ 0.0003691400000000, -0.0002880600000000, -0.0000698800000000 ] - [ 0.0004138600000000, 0.0004307000000000, 0.0002619000000000 ]- atom: 45 displacement: [ 0.0049999999945442, -0.0086602540409943, 0.0000000000000000 ] forces: - [ 0.0011119600000000, 0.0003277700000000, -0.0013294500000000 ] - [ 0.0001344100000000, -0.0000515100000000, 0.0002655700000000 ] - [ -0.0002807200000000, 0.0000971200000000, 0.0002394600000000 ] - [ -0.0002871800000000, -0.0001194100000000, -0.0001353200000000 ] - [ -0.0001395100000000, 0.0001117300000000, -0.0005639400000000 ] - [ 0.0001755000000000, -0.0003298900000000, 0.0002192400000000 ] - [ -0.0073039400000000, -0.0110826200000000, -0.0106888000000000 ] - [ 0.0013031700000000, -0.0007712900000000, -0.0014881700000000 ] - [ 0.0008510200000000, -0.0225932500000000, 0.0044698800000000 ] - [ 0.0000364200000000, 0.0000148600000000, -0.0005939500000000 ] - [ 0.0004029100000000, -0.0000644800000000, -0.0000084000000000 ] - [ -0.0005241000000000, -0.0000051300000000, -0.0000131600000000 ] - [ 0.0011982100000000, -0.0009543900000000, 0.0004671500000000 ] - [ 0.0000427400000000, -0.0001271100000000, -0.0001400300000000 ] - [ -0.0003427300000000, 0.0001851600000000, 0.0002055900000000 ] - [ 0.0000637000000000, -0.0000576500000000, -0.0004308300000000 ] - [ -0.0001982100000000, -0.0000278600000000, 0.0000391400000000 ] - [ -0.0000252100000000, 0.0002241000000000, -0.0003413600000000 ] - [ 0.0000969300000000, 0.0001430700000000, -0.0005529900000000 ] - [ 0.0000737600000000, -0.0000564100000000, -0.0002247200000000 ] - [ -0.0000817100000000, 0.0010516100000000, -0.0009852200000000 ] - [ 0.0001810500000000, 0.0000786500000000, -0.0004654700000000 ] - [ 0.0000592600000000, 0.0000989400000000, -0.0003493700000000 ] - [ -0.0000028900000000, 0.0001177200000000, -0.0003989600000000 ] - [ 0.0003600600000000, -0.0002723900000000, -0.0000239900000000 ] - [ 0.0005640100000000, -0.0004871700000000, 0.0000853500000000 ] - [ -0.0000558700000000, 0.0001241500000000, 0.0006651400000000 ] - [ -0.0013018900000000, -0.0003940200000000, -0.0002945400000000 ] - [ 0.0004208600000000, -0.0001033400000000, 0.0002002600000000 ] - [ 0.0003786700000000, 0.0000619600000000, 0.0008802100000000 ] - [ -0.0001042300000000, -0.0002495900000000, 0.0006491200000000 ] - [ -0.0018211700000000, 0.0032399700000000, 0.0004758000000000 ] - [ -0.0002403500000000, -0.0001042900000000, -0.0004090100000000 ] - [ -0.0000487600000000, -0.0001159400000000, 0.0002169900000000 ] - [ -0.0002450400000000, 0.0005438500000000, 0.0000345100000000 ] - [ 0.0007769600000000, 0.0020560600000000, 0.0012826300000000 ] - [ -0.0000309500000000, -0.0004978300000000, -0.0000935600000000 ] - [ 0.0001386800000000, -0.0001641400000000, 0.0003948100000000 ] - [ -0.0003973800000000, -0.0002928400000000, -0.0010507800000000 ] - [ -0.0005119100000000, -0.0024140200000000, -0.0000110400000000 ] - [ 0.0002204000000000, -0.0004712200000000, -0.0000306100000000 ] - [ -0.0001392100000000, -0.0002918800000000, -0.0001669100000000 ] - [ 0.0019674200000000, -0.0008945000000000, -0.0005681200000000 ] - [ 0.0000899800000000, 0.0000142500000000, -0.0001428400000000 ] - [ -0.0286721200000000, 0.0693551800000000, 0.0320974900000000 ] - [ 0.0013542100000000, 0.0003392600000000, 0.0000287300000000 ] - [ -0.0001720700000000, 0.0006019200000000, 0.0003419000000000 ] - [ -0.0003017300000000, 0.0003552400000000, -0.0003901400000000 ] - [ 0.0002759500000000, 0.0001762600000000, 0.0007077700000000 ] - [ -0.0001776500000000, -0.0003230000000000, 0.0000715200000000 ] - [ -0.0003241000000000, 0.0002791700000000, 0.0000890400000000 ] - [ -0.0003374900000000, -0.0002660800000000, -0.0000530600000000 ] - [ 0.0000820100000000, 0.0005671500000000, 0.0002086700000000 ] - [ 0.0001608100000000, 0.0000816200000000, -0.0002891500000000 ] - [ 0.0004779600000000, 0.0000085900000000, 0.0000946400000000 ] - [ -0.0006639300000000, -0.0002628500000000, 0.0001940800000000 ] - [ -0.0001580300000000, -0.0001785000000000, 0.0007548800000000 ] - [ 0.0001061500000000, 0.0004647100000000, 0.0003301900000000 ] - [ -0.0007367700000000, -0.0005741800000000, -0.0010364600000000 ] - [ 0.0304383300000000, -0.0252703100000000, -0.0288906200000000 ] - [ -0.0000911400000000, -0.0001653600000000, -0.0000994600000000 ] - [ 0.0001889000000000, -0.0002321900000000, 0.0003274800000000 ] - [ -0.0000843300000000, 0.0001461900000000, 0.0005468600000000 ] - [ 0.0003919700000000, 0.0000737200000000, 0.0001955700000000 ] - [ -0.0000904300000000, -0.0001943100000000, -0.0002022900000000 ] - [ -0.0002055200000000, 0.0001701400000000, -0.0002152500000000 ] - [ -0.0001610000000000, -0.0000447000000000, 0.0002026100000000 ] - [ 0.0000250600000000, -0.0002516000000000, -0.0002804500000000 ] - [ 0.0002330500000000, -0.0000847400000000, 0.0001392600000000 ] - [ 0.0000168800000000, -0.0088223900000000, 0.0006712800000000 ] - [ -0.0003599800000000, -0.0006275700000000, 0.0000177200000000 ] - [ -0.0002084000000000, -0.0001284200000000, -0.0003386600000000 ] - [ 0.0016293300000000, -0.0012922800000000, -0.0000363000000000 ] - [ 0.0001761700000000, -0.0005529300000000, 0.0029839600000000 ] - [ 0.0000228300000000, 0.0011904800000000, 0.0024615900000000 ] - [ -0.0001847400000000, -0.0001130600000000, 0.0000561200000000 ] - [ 0.0003598800000000, -0.0001472900000000, -0.0001137800000000 ] - [ 0.0004248100000000, 0.0002253200000000, 0.0001349500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015344000000000, 0.0004210900000000, -0.0019172700000000 ] - [ -0.0002875300000000, -0.0000723500000000, -0.0009224600000000 ] - [ -0.0002937900000000, 0.0001675400000000, 0.0001121100000000 ] - [ -0.0001739400000000, 0.0000637800000000, -0.0004429600000000 ] - [ 0.0000318500000000, -0.0000611600000000, -0.0004180400000000 ] - [ -0.0001004000000000, -0.0004496500000000, -0.0000095800000000 ] - [ 0.0107264800000000, 0.0166719400000000, 0.0162714600000000 ] - [ -0.0008116000000000, -0.0001014900000000, -0.0025564000000000 ] - [ -0.0007013900000000, -0.0112147500000000, 0.0095273100000000 ] - [ 0.0001230900000000, -0.0001135900000000, -0.0003587800000000 ] - [ -0.0000825600000000, -0.0003204200000000, 0.0005600000000000 ] - [ -0.0004866400000000, -0.0001150500000000, 0.0003029600000000 ] - [ -0.0010903100000000, 0.0005987500000000, -0.0005251300000000 ] - [ -0.0000682700000000, -0.0006257100000000, -0.0010679400000000 ] - [ 0.0002059600000000, 0.0001962700000000, 0.0008595700000000 ] - [ -0.0004696400000000, 0.0002759400000000, -0.0005811500000000 ] - [ 0.0000835300000000, 0.0000577800000000, -0.0002359700000000 ] - [ 0.0001714300000000, 0.0002918200000000, -0.0007405700000000 ] - [ 0.0003156600000000, -0.0002623300000000, -0.0004664200000000 ] - [ -0.0000704900000000, 0.0001248600000000, -0.0000999300000000 ] - [ 0.0002315300000000, -0.0010374000000000, 0.0000165900000000 ] - [ -0.0004061600000000, -0.0000073000000000, -0.0005614000000000 ] - [ -0.0001002600000000, -0.0001377900000000, -0.0003089100000000 ] - [ 0.0000257800000000, -0.0001000200000000, -0.0001329900000000 ] - [ -0.0000174200000000, -0.0000036900000000, -0.0000475600000000 ] - [ -0.0018372800000000, -0.0004685300000000, 0.0026702300000000 ] - [ -0.0001507100000000, 0.0005194900000000, 0.0004131100000000 ] - [ -0.0011628500000000, 0.0004275000000000, 0.0005729800000000 ] - [ 0.0003701600000000, -0.0001327400000000, 0.0002544800000000 ] - [ 0.0004247500000000, -0.0000913000000000, 0.0006284600000000 ] - [ -0.0001667700000000, -0.0001670000000000, 0.0006070200000000 ] - [ 0.0009064300000000, -0.0026744700000000, 0.0023354800000000 ] - [ 0.0006642500000000, 0.0001271300000000, -0.0000845500000000 ] - [ -0.0001592100000000, 0.0001232600000000, -0.0001659500000000 ] - [ -0.0000234100000000, 0.0005501200000000, 0.0000162100000000 ] - [ -0.0016269600000000, -0.0024474700000000, -0.0023127500000000 ] - [ 0.0000066700000000, -0.0003829000000000, -0.0002428300000000 ] - [ 0.0002263600000000, -0.0001319300000000, -0.0001762200000000 ] - [ 0.0001733600000000, 0.0014391100000000, 0.0003167900000000 ] - [ -0.0003694100000000, -0.0000596100000000, -0.0003049100000000 ] - [ 0.0002774000000000, -0.0004612600000000, 0.0001941600000000 ] - [ 0.0000535100000000, -0.0001827000000000, -0.0001857600000000 ] - [ -0.0023586100000000, 0.0033664800000000, -0.0006300800000000 ] - [ 0.0003436100000000, -0.0000218300000000, -0.0001480200000000 ] - [ 0.0272472100000000, -0.0227271600000000, -0.0739761900000000 ] - [ -0.0009171600000000, -0.0035035900000000, 0.0000467800000000 ] - [ -0.0001194800000000, 0.0002858700000000, 0.0001836200000000 ] - [ -0.0000876300000000, 0.0003274800000000, 0.0001928900000000 ] - [ 0.0003280600000000, -0.0001349900000000, 0.0003993200000000 ] - [ -0.0000333900000000, -0.0001481500000000, 0.0001863000000000 ] - [ -0.0002542200000000, 0.0002191400000000, 0.0003275000000000 ] - [ -0.0004012800000000, -0.0001786100000000, -0.0000403000000000 ] - [ 0.0000796100000000, 0.0006102800000000, 0.0001459400000000 ] - [ 0.0002471100000000, -0.0000013600000000, 0.0002750500000000 ] - [ 0.0006881900000000, 0.0002737600000000, -0.0000074500000000 ] - [ -0.0004911700000000, -0.0001105000000000, 0.0001090200000000 ] - [ -0.0000418800000000, -0.0002901800000000, 0.0005570100000000 ] - [ 0.0004055400000000, 0.0003559800000000, 0.0006644500000000 ] - [ 0.0021593800000000, 0.0021116600000000, 0.0042541900000000 ] - [ -0.0325422100000000, 0.0176366900000000, 0.0375101900000000 ] - [ -0.0000090100000000, -0.0001329200000000, 0.0001470700000000 ] - [ 0.0001897100000000, -0.0002282300000000, 0.0000582600000000 ] - [ -0.0003040000000000, 0.0004334600000000, 0.0001559900000000 ] - [ 0.0003681100000000, 0.0000277200000000, 0.0001953500000000 ] - [ -0.0001406100000000, -0.0002461100000000, -0.0002124000000000 ] - [ -0.0000758200000000, 0.0001872900000000, -0.0000928600000000 ] - [ -0.0001742400000000, -0.0000505400000000, 0.0002111800000000 ] - [ -0.0000580500000000, -0.0001495700000000, -0.0000115000000000 ] - [ 0.0001030000000000, -0.0001829800000000, 0.0002959800000000 ] - [ -0.0012392600000000, 0.0036733000000000, -0.0000213200000000 ] - [ -0.0003604900000000, -0.0002688700000000, 0.0000633800000000 ] - [ -0.0001576900000000, -0.0002659000000000, -0.0002122200000000 ] - [ 0.0003031700000000, 0.0001847300000000, 0.0010399000000000 ] - [ -0.0001816800000000, -0.0015321000000000, 0.0042291100000000 ] - [ 0.0007568900000000, -0.0000462800000000, 0.0029193500000000 ] - [ -0.0001247700000000, 0.0001656900000000, 0.0000586600000000 ] - [ 0.0004293600000000, -0.0002728700000000, -0.0000085500000000 ] - [ 0.0005281400000000, 0.0003994200000000, 0.0003419100000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010481400000000, -0.0001141000000000, 0.0022680500000000 ] - [ 0.0002122400000000, -0.0002125400000000, 0.0001118100000000 ] - [ -0.0002017600000000, 0.0001264000000000, 0.0002203900000000 ] - [ -0.0000234700000000, 0.0001577400000000, -0.0003693000000000 ] - [ -0.0002399100000000, -0.0001528200000000, -0.0003858800000000 ] - [ 0.0000885300000000, -0.0001245500000000, 0.0003378400000000 ] - [ -0.0106160700000000, -0.0154989900000000, -0.0154435200000000 ] - [ 0.0007256700000000, 0.0003912600000000, 0.0017438900000000 ] - [ 0.0012063400000000, 0.0116162100000000, -0.0106028800000000 ] - [ 0.0001669100000000, 0.0000511800000000, -0.0004472400000000 ] - [ 0.0005822000000000, 0.0000358300000000, -0.0002233500000000 ] - [ -0.0000060100000000, -0.0001848800000000, 0.0000309000000000 ] - [ 0.0011009500000000, -0.0006009600000000, 0.0004638700000000 ] - [ 0.0000241800000000, 0.0003182200000000, 0.0000158800000000 ] - [ -0.0001877600000000, -0.0002082200000000, -0.0007195000000000 ] - [ 0.0004191100000000, 0.0000402600000000, -0.0004766600000000 ] - [ -0.0000777900000000, -0.0000548700000000, 0.0003627400000000 ] - [ 0.0001266800000000, -0.0001796700000000, -0.0003188900000000 ] - [ -0.0000173000000000, 0.0001443600000000, -0.0005903300000000 ] - [ 0.0000694200000000, -0.0001217500000000, 0.0000394800000000 ] - [ -0.0004790600000000, 0.0008306300000000, -0.0010645600000000 ] - [ 0.0001617100000000, 0.0002095900000000, -0.0004981300000000 ] - [ 0.0000964200000000, 0.0001320700000000, -0.0003342400000000 ] - [ -0.0000296500000000, 0.0000950700000000, -0.0005128800000000 ] - [ -0.0003375100000000, 0.0004006900000000, -0.0003468100000000 ] - [ 0.0012706800000000, -0.0002047100000000, -0.0022118300000000 ] - [ -0.0000454600000000, -0.0000952200000000, 0.0008091000000000 ] - [ 0.0011368900000000, 0.0004037500000000, -0.0008021900000000 ] - [ 0.0004962900000000, -0.0000232500000000, 0.0001810900000000 ] - [ 0.0000383500000000, 0.0000522100000000, 0.0006003300000000 ] - [ -0.0001001600000000, -0.0002116400000000, 0.0006189600000000 ] - [ -0.0012222300000000, 0.0018866900000000, -0.0019562500000000 ] - [ -0.0002072000000000, -0.0002346300000000, -0.0002689600000000 ] - [ 0.0000043300000000, 0.0001464100000000, 0.0002242400000000 ] - [ -0.0003459200000000, 0.0005520400000000, 0.0001155400000000 ] - [ 0.0023692600000000, 0.0028337900000000, 0.0020941100000000 ] - [ 0.0000058900000000, -0.0004680500000000, 0.0000590900000000 ] - [ -0.0003794800000000, -0.0001369200000000, 0.0002332900000000 ] - [ -0.0011428400000000, -0.0010446900000000, 0.0000626000000000 ] - [ -0.0003696200000000, 0.0004823900000000, 0.0001171400000000 ] - [ -0.0001252500000000, -0.0005897800000000, 0.0002015600000000 ] - [ -0.0001770400000000, -0.0002608500000000, -0.0001727400000000 ] - [ 0.0015940800000000, -0.0025358200000000, 0.0007702700000000 ] - [ 0.0001774900000000, -0.0000879400000000, -0.0002496000000000 ] - [ -0.0261089200000000, 0.0212613000000000, 0.0729182100000000 ] - [ 0.0006671400000000, 0.0039147300000000, 0.0011833900000000 ] - [ -0.0001817700000000, 0.0005506100000000, 0.0002559300000000 ] - [ -0.0000714500000000, 0.0001661400000000, -0.0005884100000000 ] - [ 0.0001311000000000, 0.0001732700000000, 0.0008251900000000 ] - [ -0.0003406700000000, -0.0009663100000000, -0.0000548700000000 ] - [ -0.0003122600000000, 0.0004567300000000, 0.0001066900000000 ] - [ -0.0003407900000000, -0.0002342700000000, -0.0001477200000000 ] - [ 0.0000701200000000, 0.0004403700000000, 0.0002501200000000 ] - [ 0.0000585700000000, -0.0000040100000000, -0.0002074500000000 ] - [ 0.0004474300000000, -0.0000447600000000, 0.0001463900000000 ] - [ -0.0004965000000000, -0.0002865100000000, 0.0002881100000000 ] - [ -0.0001551400000000, -0.0001298400000000, 0.0006671300000000 ] - [ 0.0000498300000000, -0.0002430300000000, -0.0010215800000000 ] - [ -0.0009871200000000, -0.0023188000000000, -0.0040923300000000 ] - [ 0.0317950000000000, -0.0167623900000000, -0.0366748400000000 ] - [ -0.0001506200000000, -0.0001313600000000, -0.0000791000000000 ] - [ -0.0001083500000000, -0.0001469900000000, 0.0003531000000000 ] - [ 0.0003858000000000, -0.0000548700000000, 0.0002570400000000 ] - [ 0.0005003200000000, 0.0001281500000000, 0.0002416300000000 ] - [ -0.0002114100000000, -0.0001453800000000, -0.0001840000000000 ] - [ -0.0002433300000000, 0.0001413400000000, -0.0002642200000000 ] - [ -0.0001904900000000, -0.0000664800000000, 0.0001988300000000 ] - [ -0.0001051800000000, -0.0003501600000000, -0.0003822800000000 ] - [ 0.0001839100000000, -0.0000776600000000, 0.0001141400000000 ] - [ 0.0010857200000000, -0.0032592900000000, -0.0003087900000000 ] - [ -0.0004069600000000, -0.0006128300000000, 0.0000684300000000 ] - [ -0.0001634400000000, -0.0000632800000000, -0.0001445200000000 ] - [ 0.0005655100000000, -0.0008389500000000, -0.0006187000000000 ] - [ 0.0000226200000000, 0.0018352200000000, -0.0042300700000000 ] - [ -0.0004403900000000, 0.0000582500000000, -0.0027871300000000 ] - [ -0.0002427900000000, -0.0000476900000000, 0.0003537300000000 ] - [ 0.0002955400000000, -0.0001597600000000, -0.0001789100000000 ] - [ 0.0003050200000000, 0.0002585500000000, 0.0000504200000000 ]